Professor Peter R. Taylor Curriculum vitae€¦ · Peter R. Taylor Curriculum vitae Professor Peter R. Taylor Curriculum vitae Visiting Professor Department of Chemistry Aarhus University,

Peter R. Taylor Curriculum vitae

Professor Peter R. Taylor

Curriculum vitae

Visiting ProfessorDepartment of Chemistry

Aarhus University, Denmark

h-index: 53

Date of birth: 14 February 1952

Place of birth: Bromley, Kent, EnglandCitizenship: British

Family status: widowed (Valerie Taylor), two sons; recent partner Dr Natalie Gilka (deceased)

I was born in England and lived there until 1965, when my family emigrated to Australia. Icompleted high school and university studies in Sydney, and then spent three years in Sweden andGermany before taking up a position in Melbourne, Australia, with CSIRO. In 1985 I accepted aposition in California, with ELORET Institute of Palo Alto, which involved working at NASA AmesResearch Center. In mid-1992 I moved to San Diego, taking up a position as senior staff scientistat General Atomics, working at the San Diego Supercomputer Center, where I rose to be a deputydirector, as well as a Professor of Chemistry in the Department of Chemistry and Biochemistryat the University of California, San Diego. I also served as Chief Applications Scientist of theNational Partnership for Advanced Computational Infrastructure, a multi-institute collaborationfunded from the successor to NSF’s national supercomputer centers’ program. In 2002 I movedto England, to join the faculty at the University of Warwick, where I was Royal Society WolfsonProfessor of Chemistry and Chief Scientist for Warwick’s Centre for Scientific Computing. In2010 I accepted the position of Director of the new Victorian Life Sciences Computation Initiativeand Adjunct Professor in the School of Chemistry, University of Melbourne, and moved again toAustralia. I stepped down as Director in April 2015 and am currently a visiting professor in theChemistry Department at Aarhus University in Denmark (I retain honorary professor status in theSchool of Chemistry at University of Melbourne). I also act as a consultant for alcedoXTS llp,incorporated in the UK, in which I am a partner, although the partnership is likely to change itslegal status given Natalie Gilka’s death.

Contact information:

A: Department of Chemistry A: alcedoXTS llpAarhus University PO Box 18048000 Aarhus C Southampton SO15 9GSDENMARK UNITED KINGDOM

M: +45 41 17 02 17 P: +44 (0)2380 970185 (EMEA)+44 (0)7561 300740 +1 (408) 641 3471 (US/Pac)

E: [email protected] E: [email protected]

S: qc_wizard W: www.alcedoXTS.com

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Academic qualifications:1974 B. Sc. (Hons. I), Sydney University

Department of Theoretical Chemistry

1978 Ph. D., Sydney UniversityDepartment of Theoretical Chemistry

Positions held:2015–present Visiting Professor,

Department of Chemistry,Aarhus University, Denmark

2015–present Consultant/Partner,alcedoXTS llp,Southampton, UK

2015–present Honorary Professor,School of Chemistry,University of Melbourne, Australia

2010–2015 Director,Victorian Life Sciences Computation Initiative,University of Melbourne, AustraliaandAdjunct Professor,School of Chemistry,University of Melbourne, Australia

2002–2010 Royal Society Wolfson Professor of Chemistryand Chief Scientist, Centre for Scientific Computing,University of Warwick, UK

1999–2002 Professor,Department of Chemistry, University of California, San Diego

1997–2002 Deputy Director,San Diego Supercomputer Center

1994–1997 Associate Director for Science,San Diego Supercomputer Center

1994–1999 Adjunct Professor,Department of Chemistry and Biochemistry,University of California, San Diego

1992–1994 Senior Staff Scientist,San Diego Supercomputer Center

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1985–1992 Research Scientist,ELORET Institute, Palo Alto, California USASupported by NASA Ames Research Grant NCC 2-371

1981–1985 Research Scientist,CSIRO Division of Chemical Physics, Melbourne, Australia(Promoted to Senior Research Scientist July 1983)

1984–1985 Honorary Research Associate,Department of Chemistry, Monash University, Melbourne, Australia(Honorary position held simultaneously with the CSIRO appointment)

1979–1980 Post-doctoral research fellow,Lehrstuhl fur Theoretische Chemie der Universitat Karlsruhe, West Germany 1979 – 1980Alexander von Humboldt-Stiftung Research Fellowship

1978–1979 Post-doctoral research fellow,Chemical Center, Lund, SwedenFeb. 1978 – Jan. 1979 CSIRO Post-doctoral Research FellowshipFeb. 1979 – Aug. 1979 Supported by a grant from the Swedish Natural Science ResearchCouncil (NFR)

1975 Graduate study visitor at CSIRO Division of Chemical Physics, Melbourne, Australia

Supervision:

I have supervised or co-supervised twelve postdoctoral fellows, sixteen PhD students, and eightproject students. I should note that the positions I held at CSIRO and NASA Ames offered noopportunities to supervise PhD or project students, and during my time at UCSD and at VLSCII refused to take PhD or project students, because my management responsibilities were such thatI felt it left too little time for supervision.

Teaching:

I have taught at all undergraduate levels (freshman – senior, or 1st – 4th year), including physi-cal chemistry (structure and bonding, spectroscopy of atoms and molecules), structural inorganicchemistry, and theoretical and computational chemistry (lectures and hands-on classes). At thegraduate level I have taught advanced quantum chemistry, applications of group theory in molecularquantum mechanics, and a master’s level course (in the mathematics department) on computationallinear algebra.I have also taught at the European Summer School in Quantum Chemistry since its inception (in1989) and have organized a master’s level training centre in high-end computing with funding fromthe UK research Council (EPSRC).

Professional Societies:American Chemical Society

American Physical Society

Association for Computing Machinery

Society for Industrial and Applied Mathematics

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American Association for the Advancement of Science

Honours, Special recognition:Conference in honour of 60th birthday, Zurich, 2012

Wolfson Research Merit Award, Royal Society of London, 2002–2007

Robert S. Mulliken Lecture, University of Georgia, 1998

Finalist, Computerworld-Smithsonian Award for Breakthrough Computational Science, 1993

Co-recipient, NASA Group Achievement Award, 1988

Guest research scientist, Minnesota Supercomputer Institute, 1986–1992

Associate, NASA Ames Research Center, 1984–1985

Alexander von Humboldt Fellow, 1979–1980

Journal Boards:Editorial Board, Molecular Physics 2015–2017

Editorial Board, Journal of Computational Methods in Sciences and Engineering 2000–2002

Editorial Board, Progress in Theoretical Chemistry and Physics 1999–2005

Principal Editor, Computer Physics Communications 1998–2005

Advisory Editorial Board, The Journal of Chemical Physics 1994–1996

Panels:National Computational Infrastructure Board, Australian National University 2012–2014

European Summerschool in Quantum Chemistry Board 2011–present

IBM Deep Computing Institute Advisory Board 2010–2013

National Computational Infrastructure Steering Committee, Australian National University 2010–2012

Texas Advanced Computing Center Board of Visitors 2009–present

UK Engineering and Physical Sciences Research Council HECToR Project Working Group 2003–2010

UK Engineering and Physical Sciences Research Council Technology Watch Panel 2002–2010

UK Collaborative Computational Projects (CCP-1): Molecular Electronic Structure 2002–2010

Pittsburgh Supercomputing Center Advisory Committee 2001–2002

Computational and Theoretical Techniques Panel (Naval Studies Board/NRC) 1993–1995

Environmental Molecular Sciences Laboratory, PNNL, External Advisory Committee 1992–1997

San Diego Supercomputer Center Allocation Committee 1989-1993 (Chair 1991–1992)

Research Grants:“Studies of reactions in bow-shock waves of aeroassisted transfer vehicles”

National Aeronautics and Space Administration 1985–1992

“Accurate ab initio molecular wave functions”National Science Foundation CHE-9320718 1994–1996

“Accurate ab initio molecular wave functions”National Science Foundation CHE-9700627 1997–2001

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“Accurate wave functions and properties for open-shell systems”Department of Energy SciDAC award 2002–2005

co-PI: “San Diego Supercomputer Center Cooperative Agreement”National Science Foundation DASC-8902825 1996–1997

co-PI: “National Partnership for Advanced Computational Infrastructure”National Science Foundation DACI-9619020 1997–2002

Wolfson Research Merit Award, Wolfson Foundation/Royal Society of London, 2002–2007

co-PI: “NANOQUANT”Marie Curie Research Training Network 2004–2007

“MSc Training Centre in Scientific Computing”Engineering and Physical Sciences Research Council 2005–2011

co-PI: “GridChem”COST Action, European Science Foundation 2006–2009

co-PI: “Developing and applying free radical quantum dots and diamonds: improving the perfor-mance of modern artists’ paint”Australian Research Council 2013–2015

Conferences and Meetings Attended (since 2005):

Invited participant (Meetings where I was not an invited speaker or chair are not listed.)

Computational Tools for Molecules, Clusters and NanostructuresKarlsruhe, Germany, January 2005

Quantum Chemistry Applied: from H2 to BiocatalysisStockholm, Sweden, June 2005

Symposium to Commemorate the 80th Birthday of Professor Noel Hush AO FAA FRSSydney, Australia, July 2005

European Summer School in Quantum ChemistryPalermo, Sicily, September 2005

European Seminar in Quantum ChemistrySmolenice, Slovakia, September 2005

Workshop on Fine-structure Effects in Transition-metal CompoundsGeneva, Switzerland, March 2006

2nd Scientific Computing Seminar on Approximation in High Dimensions and the ElectronicSchrodinger EquationKiel, Germany, June 2006

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4th International Conference on Porphyrins and PhthalocyaninesRome, Italy, July 2006

Symposium in Theoretical ChemistryErkner, Germany, September 2006

Symposium in Honour of Professor Bjorn RoosICCMSE, Chania, Greece, October 2006

SPP D45 Workshop: Highly Accurate Calculations of Molecular Electronic StructureBad Herrenalb, Germany, March 2007

Molecular Quantum Mechanics: Analytic Gradients and BeyondBudapest, Hungary, May 2007

Electron correlation and molecular dynamics for excited states and photochemistryVienna, Austria, July 2008

Eighth Symposium: World Association of Theoretical and Computational ChemistsSydney, Australia, September 2008 (domestic issues precluded my attending)

European Seminar in Quantum ChemistryElba, Italy, October 2008

Frontiers of Computational ChemistrySvendborg, Denmark, March 2009

50th International Sanibel SymposiumGeorgia, February 2010

Harry F. King Retirement SymposiumBuffalo, May 2010

American Chemical Society Spring meetingAnaheim, March 2011

Melbourne Materials InstituteMelbourne, June 2011

Melbourne Meeting of Molecular ModellersMelbourne, July 2011

Electronic Structure of Strongly Correlated Systems, a meeting in honour of the 60th birthday ofPer-Ake MalmqvistMondello, Italy, May 2012

Accurate Methods for Accurate Properties, a meeting in honour of the 60th birthday of Peter R.TaylorZurich, Switzerland, June 2012

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PhD Student Symposium, Institute of Organic ChemistryZurich, Switzerland, June 2012

Very Accurate and Large Computations and Applications, a meeting in honour of the 60th birth-day of Trygve HelgakerFevik, Norway, June 2013

American Chemical Society Summer meetingSan Francisco, August 2014

Open shells, open questions, a meeting to mark the 60th birthday of Hans Jørgen Aagard JensenMiddelfart, Denmark, August 2015

Guest lecturer, European Summer School in Quantum ChemistryPalermo, Sicily, September 2015

Commemorating Egil Hylleraas on the 50th anniversary of his deathOslo, Norway, November 2015

Molecular Quantum Mechanics 8: a celebration of the Swedish schoolUppsala, Sweden, June 2016

The Magical Mystery Tour of Electron Correlation: a celebration of Jeppe Olsen’s 60th birthdayOslo, Norway, October 2016

In my role as advisor to EPSRC on high-end computing I have also attended the Supercomputing“SCxy” meetings SC04, SC05, SC06, SC07, SC08, SC09; as VLSCI director I attended SC10, SC11,SC12, SC13, and SC14, and although I have now stepped down as VLSCI director my involvementin high-end computing remains substantial and I attended SC15.

Organizer, co-organizer, committee member (since 2002)

World Association of Theoretically Oriented Chemists 2002Lugano, Switzerland, August 2002

A Computational Approach to ChemistryWarwick, England, September 2003

Mathematical Challenges in Quantum ChemistryWarwick, England, December 2004

Co-Director, European Summer School in Quantum ChemistryPalermo, Sicily, September 2005

Mathematical Challenges in Quantum ChemistryWarwick, England, July 2007

Director, European Summer School in Quantum ChemistryPalermo, Sicily, September 2007

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Director, European Summer School in Quantum ChemistryPalermo, Sicily, September 2009

Lecturer, European Summer School in Quantum ChemistryPalermo, Sicily, September 2011

Board Member, European Summer School in Quantum ChemistryPalermo, Sicily, from 2011

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Departmental Seminars (since 2005):

Physical Chemistry SeminarDepartment of Chemistry, University of Geneva, April 2006

Chemistry SeminarDepartment of Chemistry, Cardiff University, October 2007

Chemistry SeminarDepartment of Chemistry, University of Sheffield, April 2008

Theoretical Chemistry SeminarDepartment of Chemistry, Copenhagen University, January 2009

Director’s SeminarBio21 Institute, University of Melbourne, July 2011

Chemistry SeminarSchool of Chemistry, University of Sydney, March 2012

Mathematics SeminarInstitute for Mathematical Sciences, Copenhagen University, June 2012

Chemistry SeminarDepartment of Chemistry, University of Illinois Urbana-Champaign, November 2012

Faculty of Science “East meets West” SeminarFaculty of Science, University of Melbourne, September 2013

Chemistry SeminarDepartment of Chemistry, Arctic University of Norway, June 2014

Chemistry SeminarSchool of Chemistry, University of Melbourne, December 2014

In addition to the seminars listed, I frequently gave presentations to a variety of audiences onVLSCI and its activities — these would be too numerous to sensibly list.

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Computer programs co-authored:

dalton — a molecular electronic structure program, Release 2011C. Angeli, K. L. Bak, V. Bakken, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle,E. K. Dalskov, T. Enevoldsen, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, B. Gao,C. Hattig, K. Hald, A. Halkier, H. Heiberg, T. Helgaker, H. Hettema, B. Jansik, H. J. Aa. Jen-sen, D. Jonsson, P. Joergensen, S. Kirpekar, W. Klopper, S. Knecht, R. Kobayashi, J. Kong-sted, H. Koch, A. Ligabue, O. B. Lutnæs, K. V. Mikkelsen, C. Neiss, C. B. Nielsen, P. Norman,J. Olsen, A. Osted, M. J. Packer, T. B. Pedersen, Z. Rinkevicius, E. Rudberg, T. A. Ruden,K. Ruud, P. Salek, C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schim-melpfennig, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, D. P. Tew, O. Vahtras,D. J. Wilson, and H. Agren.

Dalton2013 was released in 2013 and is cited in Ref. 193 (see Publications List). Dalton wasupdated to Dalton2015, released in early 2015, and now, with a planned annual release, asDalton2016.

molecule-sweden — A program system for SCF, MCSCF and CI calculationsJ. Almlof, C. W. Bauschlicher, M. Blomberg, D. P. Chong, A. Heiberg, S. R. Langhoff,P.-A. Malmqvist, A. P. Rendell, B. O. Roos, P. E. M. Siegbahn, and P. R. Taylor

Parts of these programs have also been incorporated into the aces ii package of Bartlett and co-workers; the cfour package of Gauss, Stanton, and co-workers; the molpro package of Werner,Knowles and co-workers; and the columbus package of Shavitt, Shepard, Lischka, Brown andco-workers.

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Publications[1] J. K. Beattie, N. S. Hush, and P. R. Taylor, Electron delocalization in the mixed-valence

µ-pyrazine-decaammine-diruthenium (5+) ion, Inorg. Chem. 15, 992 (1976).

[2] P. R. Taylor, G. B. Bacskay, N. S. Hush, and A. C. Hurley, The coupled-pair approximationin a basis of independent-pair natural orbitals, Chem. Phys. Lett. 41, 444 (1976).

[3] J. K. Beattie, N. S. Hush, P. R. Taylor, C. L. Raston, and A. H. White, Crystal structure of µ-pyrazine-decaammine-diruthenium penta(bromide, chloride) hydrate, J. Chem. Soc. (Dalton)1977, 1121 (1977).

[4] P. R. Taylor, G. B. Bacskay, N. S. Hush, and A. C. Hurley, Unlinked cluster effects inmolecular electronic structure. I. The HCN and HNC molecules, J. Chem. Phys. 69, 1971(1978).

[5] P. R. Taylor, G. B. Bacskay, N. S. Hush, and A. C. Hurley, Unlinked cluster effects inmolecular electronic structure. II. Pair correlations in the molecules HCN and HNC, J.Chem. Phys. 69, 4669 (1978).

[6] P. R. Taylor, G. B. Bacskay, N. S. Hush, and A. C. Hurley, Unlinked cluster effects inmolecular electronic structure. III. Potential curve for the CN− ion and the adiabatic electronaffinity of CN, J. Chem. Phys. 70, 4481 (1979).

[7] B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, A complete active space SCF method(CASSCF) using a density matrix formulated super-CI approach, Chem. Phys. 48, 157(1980).

[8] A. C. Hurley, R. D. Harcourt, and P. R. Taylor, Generation of symmetry-adapted wavefunctions for O2 using group-theoretical projection operators, Israel J. Chem. 19, 215 (1980).

[9] P. R. Taylor, A rapidly convergent CI expansion based on several reference configurations,using optimized correlating orbitals, J. Chem. Phys. 74, 1256 (1981).

[10] B. Jonsson, B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, MCSCF–CI calculations of theground state potential curves for LiH, Li2 and F2, J. Chem. Phys. 74, 4566 (1981).

[11] R. Ahlrichs and P. R. Taylor, The choice of Gaussian basis sets for molecular electronicstructure calculations, J. Chim. Physique 78, 315 (1981).

[12] R. Ahlrichs and P. R. Taylor, The structure of F2O2, Chem. Phys. 72, 287 (1982).

[13] P. R. Taylor, On the origins of the blue shift of the carbonyl n–π∗ transition in hydrogen-bonding solvents, J. Am. Chem. Soc. 104, 5248 (1982).

[14] P. R. Taylor, Doubly positive diatomic molecules. I. N2+2 , Mol. Phys. 49, 1297 (1983).

[15] J. Almlof and P. R. Taylor, in Advanced theories and computational approaches to the elec-tronic structure of molecules, edited by C. E. Dykstra, Reidel, Dordrecht, 1984.

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[16] G. B. Bacskay, S. Sæbø, and P. R. Taylor, On the calculation of dipole moment and po-larizability derivatives by the analytical gradient method: application to the formaldehydemolecule, Chem. Phys. 90, 215 (1984).

[17] P. R. Taylor, Analytical MCSCF energy gradients: treatment of symmetry and CASSCFapplications to propadienone, J. Comput. Chem. 5, 589 (1984).

[18] P. R. Taylor, Symmetrization of operator matrix elements, Int. J. Quantum Chem. 27, 89(1985).

[19] J. Almlof and P. R. Taylor, Molecular properties from perturbation theory: a unified treat-ment of energy derivatives, Int. J. Quantum Chem. 27, 743 (1985).

[20] P. R. Taylor and M. Scarlett, Rotational spectra of HOCO+, HOCS+, HSCO+ and HSCS+,Astrophys. J. 293, L49 (1985).

[21] P. R. Taylor, On the relationship between rare gas density and spectral line shifts, Chem.Phys. Lett. 121, 205 (1985).

[22] M. Scarlett and P. R. Taylor, Protonation of CO2, COS and CS2: proton affinities and thestructures of the protonated species, Chem. Phys. 101, 17 (1986).

[23] T. McAllister, P. R. Taylor, and M. Scarlett, Thermochemistry of HCOS+ and HCS+2 , Org.

Mass Spectrom. 21, 157 (1986).

[24] P. R. Taylor, Symmetry-adapted integral derivatives, Theoret. Chim. Acta 69, 447 (1986).

[25] P. R. Taylor, Boron–rare gas interaction potentials: broadening and quenching of boronemission lines, Chem. Phys. 105, 79 (1986).

[26] R. D. Brown, P. D. Godfrey, D. McNaughton, and P. R. Taylor, Structure of H2CSe frommicrowave spectroscopy, J. Mol. Spectrosc. 120, 292 (1986).

[27] C. W. Bauschlicher, S. R. Langhoff, P. R. Taylor, and H. Partridge, A full CI treatment ofNe atom — a benchmark calculation performed on the NAS CRAY-2, Chem. Phys. Lett.126, 436 (1986).

[28] C. W. Bauschlicher, S. R. Langhoff, P. R. Taylor, N. C. Handy, and P. J. Knowles, Benchmarkfull CI calculations on HF and NH2, J. Chem. Phys. 85, 1469 (1986).

[29] C. W. Bauschlicher, S. R. Langhoff, H. Partridge, and P. R. Taylor, On the electron affinityof the oxygen atom, J. Chem. Phys. 85, 3407 (1986).

[30] C. W. Bauschlicher and P. R. Taylor, Benchmark full CI calculations on H2O, F, and F−, J.Chem. Phys. 85, 2779 (1986).

[31] P. R. Taylor, Integral processing in beyond-Hartree-Fock calculations, Int. J. QuantumChem. 31, 521 (1987).

[32] P. R. Taylor and C. W. Bauschlicher, Strategies for obtaining the maximum performancefrom current supercomputers, Theoret. Chim. Acta 71, 105 (1987).

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[33] C. W. Bauschlicher and P. R. Taylor, A full CI treatment of the 1A1 − 3B1 separation inmethylene, J. Chem. Phys. 85, 6510 (1986).

[34] C. W. Bauschlicher and P. R. Taylor, A full CI treatment of the 1A1,3B1 and 1B1 states of

SiH2, J. Chem. Phys. 86, 1420 (1987).

[35] C. W. Bauschlicher and P. R. Taylor, Full CI studies of the collinear transition state for thereaction F + H2 → HF + H, J. Chem. Phys. 86, 858 (1987).

[36] C. W. Bauschlicher and P. R. Taylor, Full CI benchmark calculations of molecular properties,Theor. Chim. Acta 71, 263 (1987).

[37] C. W. Bauschlicher and P. R. Taylor, Full CI benchmark calculations for several states ofthe same symmetry, J. Chem. Phys. 86, 2844 (1987).

[38] C. W. Bauschlicher and P. R. Taylor, Full CI benchmark calculations on CH3, J. Chem.Phys. 86, 5600 (1987).

[39] J. Almlof and P. R. Taylor, General contraction of Gaussian basis sets. I. Atomic naturalorbitals for first- and second row atoms, J. Chem. Phys. 86, 4070 (1987).

[40] S. R. Langhoff, C. W. Bauschlicher, and P. R. Taylor, Accurate ab initio calculations on theground states of N2, O2, and F2, Chem. Phys. Lett. 135, 543 (1987).

[41] S. R. Langhoff, C. W. Bauschlicher, and P. R. Taylor, Theoretical study of the dipole momentfunction of OH (X2Π), J. Chem. Phys. 86, 6992 (1987).

[42] C. W. Bauschlicher, H. Partridge, S. R. Langhoff, P. R. Taylor, and S. P. Walch, Accurate abinitio calculations which demonstrate a 3Πu ground state for Al2, J. Chem. Phys. 86, 7007(1987).

[43] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, On the 1A1 − 3B1 separation in CH2

and SiH2, J. Chem. Phys. 87, 387 (1987).

[44] C. W. Bauschlicher, S. R. Langhoff, H. Partridge, T. Halicioglu, and P. R. Taylor, in Su-percomputer research in chemistry and chemical engineering (ACS Symposium series 353),edited by K. F. Jensen and D. G. Truhlar, American Chemical Society, Washington, 1987.

[45] P. R. Taylor and H. Partridge, Theoretical determination of the ground state of N2+2 , J.

Phys. Chem. 91, 6148 (1987).

[46] C. W. Bauschlicher and P. R. Taylor, Symmetry and equivalence restrictions in electronicstructure calculations, Theoret. Chim. Acta 74, 63 (1988).

[47] C. W. Bauschlicher and P. R. Taylor, Comment on ‘New theoretical description of thecarbon-carbon triple bond’, Phys. Rev. Lett. 60, 859 (1988).

[48] J. Almlof, T. Helgaker, and P. R. Taylor, Gaussian basis sets for high-quality ab initiocalculations, J. Phys. Chem. 92, 3029 (1988).

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[49] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Theoretical studies of the electronaffinities of Cu, Cu2, and Cu3, J. Chem. Phys. 88, 1041 (1988).

[50] C. W. Bauschlicher, S. P. Walch, S. R. Langhoff, P. R. Taylor, and R. L. Jaffe, Theoreticalstudies of the potential surface for the F + H2 → HF + H reaction, J. Chem. Phys. 88, 1743(1988).

[51] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Core-core and core-valence correlation,J. Chem. Phys. 88, 2540 (1988).

[52] D. G. Leopold, J. Almlof, W. C. Lineberger, and P. R. Taylor, A simple interpretation of theFe−2 photoelectron spectrum, J. Chem. Phys. 88, 3780 (1988).

[53] S. R. Langhoff, C. W. Bauschlicher, and P. R. Taylor, Theoretical studies of AlF, AlCl andAlBr, J. Chem. Phys. 88, 5715 (1988).

[54] P. Bowen-Jenkins, L. G. M. Pettersson, P. Siegbahn, J. Almlof, and P. R. Taylor, On thebond distance in methane, J. Chem. Phys. 88, 6977 (1988).

[55] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Theoretical study of the dissociationenergy and the red and violet band systems of CN, Astrophys. J. 332, 531 (1988).

[56] P. R. Taylor, C. W. Bauschlicher, and S. R. Langhoff, The 2D Rydberg series in Al I, J.Phys. B 21, L333 (1988).

[57] C. W. Bauschlicher, L. A. Barnes, and P. R. Taylor, The lowest ionization potentials of Al2,J. Phys. Chem. 93, 2932 (1989).

[58] P. R. Taylor, A. Komornicki, and D. A. Dixon, Hexagonal H6, J. Am. Chem. Soc. 111, 1259(1989).

[59] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, in Supercomputer algorithms forreactivity, dynamics and kinetics of small molecules (NATO ASI series), edited by A. Lagana,Kluwer, Dordrecht, 1989.

[60] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, On the electron affinities of the Ca,Sc, Ti and Y atoms, Chem. Phys. Lett. 158, 245 (1989).

[61] C. W. Bauschlicher, S. R. Langhoff, T. J. Lee, and P. R. Taylor, The effect of higher thandouble excitations on the F+H2 → FH + H barrier, J. Chem. Phys. 90, 4296 (1989).

[62] P. R. Taylor, C. W. Bauschlicher, and D. W. Schwenke, in Concurrent computation inchemical calculations, edited by S. Wilson, Plenum, New York, 1989.

[63] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Accurate quantum chemical calcula-tions, Adv. Chem. Phys. 77, 103 (1990).

[64] J. Almlof, B. J. DeLeeuw, P. R. Taylor, C. W. Bauschlicher, and P. Siegbahn, The dissociationenergy of N2, Int. J. Quantum Chem. Symp. 23, 345 (1989).

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[65] T. J. Lee and P. R. Taylor, A diagnostic for determining the quality of single-referenceelectron correlation methods, Int. J. Quantum Chem. Symp. 23, 199 (1989).

[66] S. R. Langhoff, C. W. Bauschlicher, and P. R. Taylor, Theoretical study of the dipole momentfunction of OH (X2Π), J. Chem. Phys. 91, 5953 (1989).

[67] J. Almlof and P. R. Taylor, General contraction of Gaussian basis sets. II. Atomic naturalorbitals and the calculation of atomic and molecular properties, J. Chem. Phys. 92, 551(1990).

[68] P. R. Taylor, T. J. Lee, J. E. Rice, and J. Almlof, The polarizabilities of neon, Chem. Phys.Lett. 163, 359 (1989).

[69] T. J. Lee, A. P. Rendell, and P. R. Taylor, Theoretical investigations of the structures andbinding energies of Ben and Mgn (n = 3–5) clusters, J. Chem. Phys. 92, 489 (1990).

[70] T. J. Lee, A. P. Rendell, and P. R. Taylor, Comparison of the quadratic configurationinteraction and coupled-cluster approaches to electron correlation including the effect of tripleexcitations, J. Phys. Chem. 94, 5463 (1990).

[71] C. W. Bauschlicher, P. R. Taylor, and A. Komornicki, The vibrational frequencies ofTiFnCl4−n, (n = 0–4), J. Chem. Phys. 92, 3928 (1990).

[72] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, On the dissociation energy of BH, J.Chem. Phys. 93, 502 (1990).

[73] A. P. Rendell, T. J. Lee, and P. R. Taylor, Vibrational frequencies for Be3 and Be4, J. Chem.Phys. 92, 7050 (1990).

[74] C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Theoretical study of the C-H bonddissociation energy of acetylene, Chem. Phys. Lett. 171, 42 (1990).

[75] K. G. Dyall, K. Fægri, and P. R. Taylor, in The effects of relativity in atoms, molecules andthe solid state, edited by S. Wilson, Plenum, New York, 1991.

[76] T. J. Lee, A. P. Rendell, and P. R. Taylor, Vibrational frequencies of Mg clusters, J. Chem.Phys. 93, 6636 (1990).

[77] J. D. Watts, I. Cernusak, J. Noga, R. J. Bartlett, C. W. Bauschlicher, T. J. Lee, A. P. Rendell,and P. R. Taylor, Triple and quadruple excitation contributions to the binding in Be clusters:calibration calculations on Be3, J. Chem. Phys. 93, 8875 (1990).

[78] D. Schwenke, S. P. Walch, and P. R. Taylor, A potential energy surface for the process H2 +H2O → H + H + H2O: ab initio calculations and analytical representation, J. Chem. Phys.94, 2986 (1991).

[79] J. Almlof and P. R. Taylor, Atomic natural orbital basis sets for LCAO calculations, Adv.Quantum Chem. 22, 301 (1992).

[80] J. E. Rice, P. R. Taylor, T. J. Lee, and J. Almlof, An accurate determination of the dipolepolarizabilities and hyperpolarizabilities of the noble gases, J. Chem. Phys. 94, 4972 (1991).

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[81] P. R. Taylor, J. M. L. Martin, J.-P. Francois, and R. Gijbels, An ab initio study of the C+3

cation using multireference methods, J. Phys. Chem. 95, 6530 (1991).

[82] K. G. Dyall, P. R. Taylor, K. Faegri Jr., and H. Partridge, All electron molecular Dirac-Hartree-Fock calculations: The group IV tetrahydrides CH4, SiH4, GeH4, SnH4, and PbH4,J. Chem. Phys. 95, 2583 (1991).

[83] S. R. Langhoff, C. W. Bauschlicher, and P. R. Taylor, The computation of C-C and N-Nbond dissociation energies for singly, doubly, and triply bonded systems, Chem. Phys. Lett.180, 88 (1991).

[84] H. Partridge, C. W. Bauschlicher, S. R. Langhoff, and P. R. Taylor, Theoretical study of thelow-lying bound states of O2, J. Chem. Phys. 95, 8292 (1991).

[85] T. Helgaker and P. R. Taylor, On the evaluation of derivatives of Gaussian integrals, Theoret.Chim. Acta 83, 177 (1992).

[86] T. J. Lee, A. P. Rendell, and P. R. Taylor, The structures, binding energies and vibrationalfrequencies of Ca3 and Ca4 — an application of the CCSD(T) method, Theoret. Chim. Acta.83, 165 (1992).

[87] J. F. Stanton, J. Gauss, R. J. Bartlett, T. Helgaker, P. Jørgensen, H. J. Jensen, and P. R.Taylor, Interconversion of diborane(4) isomers, J. Chem. Phys. 97, 1211 (1992).

[88] A. Komornicki, D. A. Dixon, and P. R. Taylor, Concerted hydrogen atom exchange betweenthree HF molecules, J. Chem. Phys. 96, 2920 (1992).

[89] J. E. Rice, G. E. Scuseria, T. J. Lee, P. R. Taylor, and J. Almlof, Connected triple excitationsin coupled-cluster calculations of hyperpolarizabilities: neon, Chem. Phys. Lett. 191, 23(1992).

[90] C. W. Bauschlicher and P. R. Taylor, Atomic natural orbital basis sets for transition metals,Theoret. Chim. Acta. 86, 13 (1993).

[91] P. R. Taylor, in Lecture Notes in Quantum Chemistry, edited by B. Roos, Springer-Verlag,Berlin, 1992.

[92] P. R. Taylor, in Lecture Notes in Quantum Chemistry, edited by B. Roos, Springer-Verlag,Berlin, 1992.

[93] J. M. L. Martin, T. J. Lee, G. E. Scuseria, and P. R. Taylor, Ab initio multireference studyof the BN molecule, J. Chem. Phys. 97, 6549 (1992).

[94] J. M. L. Martin, T. J. Lee, and P. R. Taylor, An accurate ab initio quartic force field forNH3, J. Chem. Phys. 97, 8361 (1992).

[95] D. W. Schwenke, S. P. Walch, and P. R. Taylor, A global potential energy surface for ArH2,J. Chem. Phys. 98, 4738 (1993).

[96] J. M. L. Martin, T. J. Lee, and P. R. Taylor, An accurate ab initio quartic force field forH2CO and its isotopomers, J. Mol. Spectrosc. 160, 105 (1993).

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[97] J. M. L. Martin, P. R. Taylor, P. Hassanzadeh, and L. Andrews, Boron atom reactions withacetylene. Ab initio calculated and observed isotopic infrared spectra of the borirene radicalBC2H2. A fingerprint match, J. Am. Chem. Soc. 115, 2510 (1993).

[98] J. M. L. Martin, P. R. Taylor, and T. J. Lee, Accurate ab initio quartic force fields for theN2O and CO2 molecules, Chem. Phys. Lett. 205, 535 (1993).

[99] L. Andrews, P. Hassanzadeh, J. M. L. Martin, and P. R. Taylor, Pulsed laser evaporationboron atom reactions with acetylene. Infrared spectra and quantum chemical structure andfrequency calculations for several novel BC2H2 and HBC2 molecules, J. Phys. Chem. 97,5839 (1993).

[100] J. M. L. Martin and P. R. Taylor, On the mechanism of the reaction CH + N2 → HCN +N, Chem. Phys. Lett. 209, 143 (1993).

[101] J. M. L. Martin, P. R. Taylor, and T. J. Lee, Accurate ab initio quartic force fields for theions HCO+ and HOC+, J. Chem. Phys. 99, 286 (1993).

[102] J. M. L. Martin, P. R. Taylor, J. T. Yustein, P. Hassanzadeh, and L. Andrews, Pulsed laserevaporation of boron/carbon pellets. Infrared spectra and quantum chemical structures andfrequencies for BC2, J. Chem. Phys. 99, 12 (1993).

[103] P. R. Taylor, in Lecture Notes in Quantum Chemistry, part II, edited by B. Roos, Springer-Verlag, Berlin, 1993.

[104] G. V. Chertihin, L. Andrews, and P. R. Taylor, Reactions of pulsed-laser evaporated Alatoms with C atoms and with C2H2, J. Am. Chem. Soc. 116, 3513 (1994).

[105] T. Helgaker and P. R. Taylor, in Modern Electronic Structure Theory, edited by D. R.Yarkony, World Scientific Publishing, Singapore, 1995.

[106] J. M. L. Martin and P. R. Taylor, Ab initio study of the isoelectronic molecules BCN, BNC,and C3, including anharmonic effects, J. Phys. Chem. 98, 6105 (1994).

[107] J. M. L. Martin and P. R. Taylor, Ab initio study of the molecules BC and BC2, J. Chem.Phys. 100, 9002 (1994).

[108] J. M. L. Martin and P. R. Taylor, Ab initio study of the BN2 molecule, Chem. Phys. Lett.222, 517 (1994).

[109] J. M. L. Martin, P. R. Taylor, J. P. Francois, and R. Gijbels, Ab initio study of the spec-troscopy and thermochemistry of the C2N and CN2 molecules, Chem. Phys. Lett. 226, 475(1994).

[110] J. M. L. Martin and P. R. Taylor, Basis set convergence for geometry and harmonic frequencies— are h functions enough?, Chem. Phys. Lett. 225, 473 (1994).

[111] L. Andrews, Z. Mielke, P. R. Taylor, and J. M. L. Martin, Matrix infrared spectrum and abinitio calculations on the PNP radical, J. Phys. Chem. 98, 10706 (1994).

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[112] T. J. Lee, J. M. L. Martin, and P. R. Taylor, An accurate ab initio quartic force field andvibrational frequencies for CH4 and isotopomers, J. Chem. Phys. 102, 254 (1995).

[113] J. M. L. Martin and P. R. Taylor, Accurate ab initio total atomization energies of the Cn

clusters (n=2–10), J. Chem. Phys. 102, 8270 (1995).

[114] P. R. Taylor, E. Bylaska, J. H. Weare, and R. Kawai, C20: Fullerene, bowl, or ring? Newresults from coupled-cluster calculations, Chem. Phys. Lett. 235, 558 (1995).

[115] J. M. L. Martin, T. J. Lee, P. R. Taylor, and J. P. Francois, The anharmonic force field ofethylene by means of accurate ab initio calculations, J. Chem. Phys. 103, 2589 (1995).

[116] J. Baker, J. Andzelm, M. Muir, and P. R. Taylor, OH + H2 → H2O + H. The importanceof ‘exact exchange’ in density functional theory, Chem. Phys. Lett. 237, 53 (1995).

[117] J. M. L. Martin and P. R. Taylor, On the vibrational spectrum of C9, C11, and C13, Chem.Phys. Lett. 240, 521 (1995).

[118] S. P. Walch and P. R. Taylor, The reaction of vinylidene with acetylene, J. Chem. Phys.103, 4975 (1995).

[119] T. Helgaker, K. Ruud, and P. R. Taylor, in The reaction path in chemistry: current approachesand perspectives, edited by D. Hedrich, Kluwer, Dordrecht, 1995.

[120] T. J. Lee, J. M. L. Martin, C. E. Dateo, and P. R. Taylor, Accurate ab initio quartic forcefields, vibrational frequencies, and heats of formation for FCN, FNC, ClCN, and ClNC, J.Phys. Chem. 99, 15858 (1995).

[121] K. L. Bak, F. J. Devlin, C. S. Ashvar, P. R. Taylor, M. J. Frisch, and P. J. Stephens, Ab initiocalculation of vibrational circular dichroism spectra using London (gauge-invariant) atomicorbitals, J. Phys. Chem. 99, 14918 (1995).

[122] J. M. L. Martin and P. R. Taylor, Structure and vibrations of small carbon clusters fromcoupled-cluster calculations, J. Phys. Chem. 100, 6047 (1996).

[123] A. Aquino and P. R. Taylor, Ab initio characterization of the ion P2O+, Chem. Phys. Lett.

249, 130 (1996).

[124] E. J. Bylaska, P. R. Taylor, R. Kawai, and J. H. Weare, LDA predictions of C20 isomerizations:neutral and charged species, J. Phys. Chem. 100, 6996 (1996).

[125] P. J. Stephens, F. J. Devlin, C. S. Ashvar, K. L. Bak, P. R. Taylor, and M. J. Frisch, in ACSSymposium Series on DFT, edited by T. Ziegler, American Chemical Society, Washington,1995.

[126] J. M. L. Martin and P. R. Taylor, The geometry, vibrational frequencies, and total atomiza-tion energy of ethylene. A calibration study, Chem. Phys. Lett. 248, 336 (1996).

[127] J. M. L. Martin, D. W. Schwenke, T. J. Lee, and P. R. Taylor, Is there evidence for detectionof cyclic C4 in IR spectra? An accurate ab initio computed quartic force field, J. Chem.Phys. 104, 4657 (1996).

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[128] C. S. Ashvar, F. J. Devlin, K. L. Bak, P. R. Taylor, and P. J. Stephens, Ab initio calculationof vibrational absorption and circular dichroism spectra: 6,8-dioxabicyclo[3.2.1]octane, J.Phys. Chem. 100, 9262 (1996).

[129] B. J. Persson and P. R. Taylor, Accurate quantum-chemical calculations: the use of Gaussian-type geminal functions in the treatment of electron correlation, J. Chem. Phys. 105, 5915(1996).

[130] J. M. L. Martin and P. R. Taylor, Accurate ab initio quartic force field for trans-HNNH andtreatment of resonance polyads, Spectrochim. Acta A 53, 1039 (1997).

[131] J. M. L. Martin and P. R. Taylor, Benchmark quality total atomization energies for smallpolyatomic molecules, J. Chem. Phys. 106, 8620 (1997).

[132] B. J. Persson, P. R. Taylor, and T. J. Lee, Ab initio geometry, quartic force field andvibrational frequencies for P4, J. Chem. Phys. 107, 5051 (1997).

[133] B. J. Persson and P. R. Taylor, Molecular integrals over Gaussian-type geminal basis func-tions, Theoret. Chem. Acc. 97, 240 (1997).

[134] J. M. L. Martin, T. J. Lee, and P. R. Taylor, The harmonic frequencies of benzene. A casefor atomic natural orbital basis sets, Chem. Phys. Lett. 275, 414 (1997).

[135] J. M. L. Martin, T. J. Lee, and P. R. Taylor, A purely ab initio spectroscopic quality quarticforce field for acetylene, J. Chem. Phys. 108, 676 (1997).

[136] D. V. Lanzisera, L. Andrews, and P. R. Taylor, Reactions of Laser-Ablated Boron Atoms withHCN During Condensation in Argon. A Comparison of Matrix Infrared and DFT, CCSD(T)and CASSCF Frequencies of BNC, BCN, HBNC and HBCN., J. Phys. Chem. 101, 7134(1997).

[137] B. J. Persson, P. R. Taylor, and J. M. L. Martin, Ab initio calibration study of the heat offormation, geometry, and anharmonic force field of fluoroacetylene, FCCH, J. Phys. Chem.102, 2483 (1997).

[138] A. Halkier and P. R. Taylor, A theoretical investigation of the equilibrium electric dipolemoment of ammonia, Chem. Phys. Lett. 285, 133 (1998).

[139] J. M. L. Martin and P. R. Taylor, A revised heat of formation for gaseous boron: basis setlimit ab initio binding energies for BF3 and BF, J. Phys. Chem. 102, 2995 (1998).

[140] Y. Liu, A. J. Komrowski, P. R. Taylor, and A. C. Kummel, Adsorption dynamics of mo-noenergetic iodine monobromide (IBr) on the Si(111)-7×7 surface, J. Chem. Phys. 109, 2467(1998).

[141] K. Ruud, H. Agren, T. Helgaker, P. Dahle, H. Koch, and P. R. Taylor, The Hartree-Fockmagnetizability of C60, Chem. Phys. Lett. 285, 205 (1998).

[142] J. M. L. Martin and P. R. Taylor, Benchmark ab initio thermochemistry of the isomers ofdiimide, N2H2, using accurate computed structures and anharmonic force fields, Mol. Phys.96, 681 (1999).

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[143] Y. Liu, P. R. Taylor, and A. C. Kummel, The role of asymmetric molecular bonding inadsorption dynamics: chemisorption of I2Cl6 on Si(111), J. Chem. Phys. 109, 5714 (1998).

[144] P. R. Taylor, Building HPC software infrastructure: how do we best couple computer scienceand computational science, SPEEDUP 12, 43 (1999).

[145] P. Dahle, K. Ruud, T. Helgaker, and P. Taylor, in Pauling’s legacy — Modern theory ofchemical bonding, edited by Z. Maksic, Elsevier, Amsterdam, 1999.

[146] J. M. L. Martin and P. R. Taylor, A definitive heat of vaporization of silicon through bench-mark ab initio calculations on SiF4, J. Phys. Chem. 103, 4427 (1999).

[147] C. Quintanar, M. Garcia, M. Martinez, M. Castro, and P. R. Taylor, Density-functionalembedding approach to Mn impurities in NaBr crystals, Int. J. Quantum Chem. 79, 34(2000).

[148] A. Halkier, W. Klopper, T. Helgaker, P. Jørgensen, and P. R. Taylor, Basis-set convergenceof the interaction energy of hydrogen-bonded complexes, J. Chem. Phys. 111, 4424 (1999).

[149] C. W. Bauschlicher, J. M. L. Martin, and P. R. Taylor, The boron heat of formation revisited:relativistic effects on the atomization energy of BF3, J. Phys. Chem. 103, 7715 (1999).

[150] K. Ruud, P. R. Taylor, and M. Jaszunski, On the magnetic susceptibility of fluorine (Com-ment), J. Phys. Chem. A 104, 168 (2000).

[151] R. Polly and P. R. Taylor, Calculations of the absorption spectrum of chromone, J. Phys.Chem. A 103, 10343 (1999).

[152] P.-O. Astrand, K. Ruud, and P. R. Taylor, Calculation of the vibrational wave function ofpolyatomic molecules, J. Chem. Phys. 112, 2655 (2000).

[153] K. Ruud, P. R. Taylor, and P.-O. Astrand, An efficient approach for calculating vibrationalwave functions and zero-point vibrational corrections to molecular properties of polyatomicmolecules, J. Chem. Phys. 112, 2668 (2000).

[154] D. Jonsson, K. Ruud, and P. R. Taylor, Parallel calculations of molecular properties, Comput.Phys. Commun. 128, 412 (2000).

[155] A. Aquino, P. R. Taylor, and S. P. Walch, Structures. properties and photodissociation ofO−

4 , J. Chem. Phys. 114, 3010 (2001).

[156] K. Ruud, D. Jonsson, and P. R. Taylor, Vibrational effects on electric and magnetic suscep-tibilities: application to the properties of the water molecule, Physical Chemistry, ChemicalPhysics, 2000 2, 2161 (2000).

[157] K. A. Pettus, P. R. Taylor, and A. C. Kummel, Chemical selectivity in the remote abstractivechemisorption of ICl on Al (111), Faraday Discussions 117, 321 (2000).

[158] P. Dahle and P. R. Taylor, Symmetry-adapted integrals over many-electron basis functionsand operators, Theoretical Chemistry Accounts 105, 401 (2001).

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[159] A. Ghosh, T. Vangberg, E. Gonzalez, and P. R. Taylor, Molecular structures and electrondistributions of higher-valent iron and manganese porphyrins. DFT calculations and somepreliminary coupled-cluster calculations, J. Porphyrins and Phthalocyanines 5, 345 (2000).

[160] K. Ruud, D. Jonsson, and P. R. Taylor, The dispersion of the polarizability of C60: Aconfirmation of recent experimental results through theoretical calculations, J. Chem. Phys.114, 4331 (2000).

[161] K. Ruud, P. R. Taylor, and P.-O. Astrand, Zero-point vibrational effects on optical rotation,Chem. Phys. Lett. 337, 217 (2001).

[162] K. Ruud, P.-O. Astrand, and P. R. Taylor, Zero-point vibrational effects on proton shieldings:Functional-group contributions from ab initio calculations, J. Am. Chem. Soc. 123, 4826(2001).

[163] K. Ruud, P.-O. Astrand, and P. R. Taylor, Molecular magnetizabilities: zero-point vibrationaleffects and the breakdown of Pascal’s rule, J. Phys. Chem. A 105, 9926 (2001).

[164] K. Ruud, P.-O. Astrand, and P. R. Taylor, Vibrational effects on molecular properties inlarge molecules, J. Comp Meth. Sci. Eng. 3, 7 (2003).

[165] B. J. Persson and P. Taylor, On the calculation of accurate binding energies for the transition-metal carbonyls Ni(CO)4, Fe(CO)5 and Cr(CO)6, Theoret. Chem. Acc. 110, 211 (2003).

[166] A. Ghosh, B. J. Persson, and P. Taylor, Ab initio multiconfiguration perturbation theory onthe energetics of low-lying states of iron(III) porphyrins, J. Biol. Inorg.Chem 8, 507 (2003).

[167] T. A. Ruden, P. R. Taylor, and T. Helgaker, Automated calculation of fundamental frequen-cies, J. Chem. Phys. 119, 1951 (2003).

[168] A. Ghosh and P. R. Taylor, High-level ab initio calculations on the energetics of low-lyingspin states of biologically relevant transition-metal molecules, Curr. Opin. Chem. Biol. 7,113 (2003).

[169] K. Ruud, P. J. Stephens, F. J. Devlin, P. R. Taylor, J. R. Cheeseman, and M. J. Frisch,Coupled-cluster calculations of optical rotation, Chem. Phys. Lett. 373, 606 (2003).

[170] R. W. A. Havenith, P. R. Taylor, K. Ruud, C. Angeli, and R. Cimiraglia, The NEVPT2method, J. Chem. Phys. 120, 4619 (2004).

[171] A. Ghosh, E. Tangen, and P. R. Taylor, Electronic Structure of a High-Spin Iron(IV) Com-plex: Benchmarking the Relative Energies of the High- and Low-Spin States with DFT,CASPT2, and CCSD(T) Calculations, Eur. J. Inorg. Chem. 2004, 4555 (2004).

[172] R. J. Doyle, R. Da Campo, P. R. Taylor, and S. R. Mackenzie, A combined experimental andcomputational investigation of the microscopic external heavy atom effect in van der Waalsclusters, J. Chem. Phys. 121, 835 (2004).

[173] C. Puzzarini and P. R. Taylor, An ab initio study of the structure, torsional potential energyfunction and electric properties of disilane, ethane and their deuterated isotopomers, J.Chem. Phys. 122, 054315 (2005).

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[174] A. Ghosh and P. R. Taylor, Iron(IV) Porphyrin Difluoride Does Not Exist: Implications forDFT Calculations on Heme Protein Reaction Pathways, J. Chem. Th. Comp. 1, 597 (2005).

[175] P. R. Taylor, Weakly coupled transition-metal centres: high-level calculations on a modelFe(IV)-Fe(IV) system, J. Inorg. Biochem. 100, 780 (2006).

[176] R. Polly, P. Dahle, P. R. Taylor, and H.-J. Werner, Application of Gaussian-type Geminals inlocal second-order Møller-Plesset perturbation theory, J. Chem. Phys. 124, 234107 (2006).

[177] M. Cortez, N. R. Brinkmann, W. F. Polik, P. R. Taylor, Y. J. Bomble, and J. F. Stanton,Factors Contributing to the Accuracy of Harmonic Force Field Calculations for Water, J.Comput. Theor. Chem. 3, 1267 (2007).

[178] P. Dahle, T. Helgaker, D. Jonsson, and P. R. Taylor, Accurate quantum-chemical calculationsusing Gaussian-type geminal and Gaussian-type orbital basis sets: Applications to atoms anddiatomics, PCCP 9, 3112 (2007).

[179] T. A. A. Oliver, P. R. Taylor, R. J. Doyle, and S. R. Mackenzie, Spin-orbit coupling incomplexes of toluene with rare gas atoms, J. Chem. Phys. 127, 024301 (2007).

[180] A. Karton, P. R. Taylor, and J. M. L. Martin, Basis set convergence of post-CCSD contri-butions to molecular atomization energies, J. Chem. Phys. 127, 064104 (2007).

[181] P. Dahle, T. Helgaker, D. Jonsson, and P. R. Taylor, in Computation in Modern Scienceand Engineering, Proceedings of the International Conference on Computational Methods inScience and Engineering 2007, edited by T. E. Simos and G. Maroulis, American Instituteof Physics, New York, 2007.

[182] K. E. Yousaf and P. R. Taylor, On the electronic structure of small cyclic carbon clusters,Chem. Phys. 349, 58 (2008).

[183] P. Dahle, T. Helgaker, D. Jonsson, and P. R. Taylor, Second-order Møller-Plesset calculationson the water molecule using Gaussian-type orbital and Gaussian-type geminal theory, PCCP10, 3377 (2008).

[184] N. Gilka, P. R. Taylor, and C. M. Marian, Electron spin-spin coupling from multireferenceconfiguration interaction wave functions, J. Chem. Phys. 129, 044102 (2008).

[185] B. O. Roos, V. Veryazov, J. Conradie, P. R. Taylor, and A. Ghosh, Not innocent: theverdict from ab initio multiconfigurational second-order perturbation theory on the electronicstructure of chloroiron corrole, J. Phys.Chem. B 112, 14099 (2008).

[186] V.-A. Glezakou and P. R. Taylor, On the electron affinity of B2, Eur. J. Mass. Spectrom.15, 337 (2009).

[187] P. R. Taylor, Configurations of equivalent electrons, J. Phys. Chem. A 113, 12632 (2009).

[188] D. Ganyushin, N. Gilka, P. R. Taylor, C. M. Marian, and F. Neese, The Resolution of theIdentity Approximation for Calculations of Spin-Spin Contribution to Zero-Field SplittingParameters, J. Chem. Phys. 132, 144111 (2010).

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[189] G. M. Arantes and P. R. Taylor, Approximate multiconfigurational treatment of spin-coupledmetal complexes, J. Comput. Theor. Chem. 6, 1981 (2010).

[190] R. Rios-Font, M. Sodupe, L. Rodriguez-Santiago, and P. R. Taylor, The role of exact exchangein the description of Cu2+-(H2O)n (n=1-6) complexes by means of DFT methods, J. Phys.Chem. A 114, 10857 (2010).

[191] N. Gilka, J. P. Solovej, and P. R. Taylor, On the behaviour of the Hartree-Fock energy atshort internuclear distances, Int. J. Quantum Chem. 111, 3324 (2011).

[192] X. Huang, P. R. Taylor, and T. J. Lee, Highly accurate quartic force fields, vibrationalfrequencies, and spectroscopic constants for cyclic and linear C3H+

3 , J. Phys. Chem. A 115,5005 (2011).

[193] K. Aidas et al., dalton quantum chemistry program system, WIREs: Comp. Mol. Sci. 4,269 (2014).

[194] P. R. Taylor, Lossless compression of wave function information: a gzip for quantum chem-istry, J. Chem. Phys. 139, 074113 (2013).

[195] K. J. Catani, J. A. Sanelli, V. Dryza, N. Gilka, P. R. Taylor, and E. J. Bieske, Electronicspectra of the propargyl cation tagged with Ne and N2, J. Chem. Phys. 143, 184306 (2015).

[196] P. R. Taylor, Reflections on the MOLECULE integral program (and its developer), Mol.Phys. (in press).

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Professor Peter R. Taylor Curriculum vitae€¦ · Peter R. Taylor Curriculum vitae Professor Peter R. Taylor Curriculum vitae Visiting Professor Department of Chemistry Aarhus University,