Instruction of Computational Modules I and II

Department of ChemistryUniversity of Zurich, Switzerland, 2021

Module Iplan

Contents:1 Getting Started with Tools - Gaussian and GaussView

2 Geometry Optimizations

3 Thermochemistry-1

4 Effects of Basis Sets and Methods (Correlation Energy and DFT)

Plan:

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Module IIplan

Contents:1 Thermochemistry-2

2 Studying Reaction Mechanisms

3 Predicting Spectra

4 Finalize the course

Plan:

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Exercise Reportshand-in and feedback

1 Get the materials at (go to Download):https://www.chem.uzh.ch/static/lectures/CHE212

2 Hand-in via OLAT system by:Module I

• A/F: Fri, 5.3.• B/Cw/Cw: Fri,

12.3.• D/E Fri, 18.3

Module II

• A/B/Cw: Thu,15.4.

• Cc/F: Fri, 23.4.• D/E: Thu, 6.5.

• Submit all of the input (.gjf or .com) and output (.log) files of your calculations withthe reports.

• Save ALL calculation files (.gjf/.com, .chk, .log etc.) and never delete any filecorresponding to the submissions. Keep these files until the entire course (I andII, incl. grading) is completed. Students may have to repeat the calculations ifthey do not have the files (even if the report is fine).

• Resubmission will be requested for an insufficient report.• Hand-in and resubmission (if requested) are mandatory.

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OLAT Systemhand-in submission

OLAT-login https://lms.uzh.ch/olat/dmz/

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OLAT Systemhand-in submission

1 Choose21FS CHE212.1 Synthese-Praktikum, Teil 1 (Teil 2 for Module II)

2 Go to Abgabe and follow the instruction.

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Important NoticeLectures and Exercises

• Submission of assignment by 2 pm on each of the day of class ismandatory.

• Attending the interactive video meetings at 2 pm is mandatory.• Students should notify one of the teachers by email if they forsee

their absence and they should provide an explanation. Theabsence with reason has to be approved in advance.

• Students will have to discuss any unplanned absence orrepeated lateness with Prof. Hutter.

• If students have any questions on the course organization, askProf. Wais.

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Important NoticeCalculations 1

Control own calculations• Students should use their own personal laptops.• Students should ask teachers in advance if they cannot use their

own laptops. In any case students have to use personal login.• Students should avoid calculations in the installation folders of

Gaussian. Keep program folders and exercises separate.• Students should only run one calculation at a time. Otherwise, it

will slow down the calculations and they risk calculationscrashing.

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Important NoticeCalculations 2

Save all files• Save ALL calculation files (.gjf/.com, .chk, .log etc.) and never

delete any file corresponding to the submissions. Students mayhave to repeat the calculations if they don’t have the files (even iftheir report is fine). Therefore, students are strongly encouragedto ask questions the teachers for assistance as soon as theyencounter disk space problems.

• Keep ALL the files until the grading is completed.

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Important NoticeCalculations 3

Perform own calculations• Students are encouraged to discuss the work together but they

must each perform their own calculations based on their owninput files.Submitted reports have to be based ONLY on own results.

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Important NoticeCalculations 4

Ask questions• Students are strongly encouraged to ask questions and

approach the teachers for assistance as soon as they encounterany issues with running the calculations (including slowness oflaptop). As the calculations become more demanding, any smallissues at the start might lead to big delays later in the course.

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Important NoticeReports

Preparing, submission, feedback, and resubmission• Submission of the reports is mandatory.• Submission after the deadline will not be accepted.• Do not change the formatting of files.• Students should expect to receive feedback a week after the

deadline. They will then have one week to resubmit their reportwith corrections (including any new log files).

• The chance of resubmission is only once. Carefully do theresubmission if required.

OLAT• Close the submission only once after completing all the reports

submitted.• Do not mix up Teil 1 and Teil 2.

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Book

James B. Foresman and Æleen Frisch.Exploring Chemistry with Electronic Structure Methods.Gaussian, Inc. 2016. ISBN 978-1-935522-03-4

http://expchem3.com

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