Materials Simulations using Gaussian 09

Eunhwan Jung

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INTRODUCTION

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Gaussian Online Manual

http://www.gaussian.com/g_tech/g_ur/g09help.htm

Gaussian has been designed with the needs of the user in mind. All of the standard input is free-format and mnemonic. Reasonable defaults for input data have been provided, and the output is intended to be self-explanatory. Mechanisms are available for the sophisticated user to override defaults or interface their own code to the Gaussian system. The authors hope that their efforts will allow users to concentrate their energies on the application of the methods to chemical problems and to the development of new methods, rather than on the mechanics of performing the calculations.

www.gaussian.com

Gaussian website

Information of Gaussian

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Gaussian Program Error

http://www.gaussianerrors.com/runtime-errors.html

Fundamental Algorithms

Energies

Geometry Optimization

Frequencies and Second derivatives

Molecular Properties

Solvation Models

Capability in Gaussian 09

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in gaussian manual

Method Availabilities in Gaussian 09

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SP Single point energy. Opt Geometry optimization. Freq Frequency and thermochemical analysis. IRC Reaction path following. IRCMax Find the maximum energy along a specific reaction path. Scan Potential energy surface scan. Polar Polarizabilities and hyperpolarizabilities.

ADMP and BOMD Direct dynamics trajectory calculation. Force Compute forces on the nuclei. Stable Test wavefunction stability. Volume Compute molecular volume. Density=Checkpoint Recompute population analysis only. Guess=Only Print initial guess only; recompute population analysis.

Abbreviation in Method Availabilities in Gaussian 09

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in gaussian manual

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Gaussian 03, 09

Porion : 16 cpu, 32GB memory (09)

Unist_smp1 : 32 cpu, 220GB memory

Unist_smp2 : 32 cpu, 180GB memory

Tusmp : 32 cpu, 200GB memory

Cheetah : 8 cpu, 10GB memory (09)

Pdaisy : 14 cpu, 16GB memory

Cluster

RUNNING THE GAUSSIAN 09

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Running File

Scratch File

• name.com Gaussian input describing the desired calculation

• name.cmd Executable file

• name.log output file

• The checkpoint file : name.chk

• The Read-Write file : name.rwf

• The Two-electron Integral file : name.int

• The Two-Electron Integral Derivative file : name.d2e

Running and Scratch File in Gaussian 09

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%Mem = Specifying resource requirements %NProc = Number of CPU %chk = Path of the Checkpoint file

com File in Gaussian 09

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Porion, Unist_smp, Tusmp : /pwork01/$USER/G09_SCR/ or /work/$USER/G09_SCR/ Pdaisy : /Scratch2/$USER/name.chk Pgaia : /tmp/name.chk

1. Calculation method or function

• ex) MP2, HF, B3LYP, RHF / basis set

2. Calculation tool and Options

• ex) SCF=QC, Freq=Raman, SP, Opt=(MaxCycle=N, TS)

1 2

com File in Gaussian 09

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1

2

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1. Title name

2. Charge Spin multiplicity

3. Molecule coordinate

4. Geometry connectivity

*Spin multiplicity = 2S+1 S = electron spin ex) neutral = 2*(1/2+(-1/2))+1=1 ex) radical = 2*(1/2)+1=2

com File in Gaussian 09

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Running claculations with LoadLeveler

Make running file

=> use vi editor

Submit the running file

=> llsubmit name.cmd

Confirm output file

=> vi name.log

cmd File in Gaussian 09

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Job type; serial or parallel

User email

Load level class ; long or large

Job-time

Number of CPU

.cmd File in Gaussian 09

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Running in Home directory

Important keyword in linux

• vi name.file : editor

• llsubmit name.cmd : key word to submit the job(.cmd file)

• llq : key word to job status

• llcancel job ID : keyword to cancel the submitted job

• llstatus –X : keyword to show the computer node

(usable cpu number and memory)

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PRACTICE

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GaussView on X manager enterprise

#ssh porion01 #cd /applic/Applications/G09/gv #export GV_DIR=/applic/Applications/G09/gv #gview

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GaussView on X manager enterprise

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GaussView on X manager enterprise

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GaussView on X manager enterprise

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Water optimization + frequencies

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GaussView Vibration Frequencies

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GaussView Vibration Frequencies

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GaussView Vibration Frequencies

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GaussView MOs

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GaussView MOs

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GaussView Summary

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GaussView Summary

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Benzene calculation

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Benzene calculation

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Error message

opt=(Cartesian)

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Error message

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chk file to fchk file

ssh porion01 cd /applic/Applications/G09/g09 #formchk name.chk name.fchk