Installation Guides for Gaussian - UZHFull Name: gaussian [enter] (Create Group) 3 Add you to the...

Installation Guides for Gaussian

Department of ChemistryUniversity of Zurich, Switzerland, 2020

Install and setup softwareGetting started with calculations

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):http://www.chem.uzh.ch/static/lectures/CHE212

2 Hand-in via OLAT system by:Module I

• A/B: Fri, 13.3.• C/D: Fri, 6.3.• E/F: Fri, 28.2

Module II

• A/B: Thu, 30.4.• C/D: Fri, 24.4.• E/F: Thu, 9.4.

• Submit all of the log files of your calculations with the reports.• Save ALL calculation files (.inp, .chk, .log etc.) and never delete any file

corresponding 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 Choose 20FS CHE212.1 Synthese-Praktikum, Teil 1

2 Go to Abgabe and follow the instruction.

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Important NoticeLectures and Exercises

• Lectures at 1 pm are mandatory.• Students are expected to complete the setup and execises in

class.• Students should notify one of the teachers by email if they forsee

their absence and they should provide an explanation.The absence 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. Bienz.

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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 (.inp, .chk, .log etc.) and never delete

any file corresponding to the submissions. Students may have torepeat the calculations if they don’t have the files (even if theirreport is fine). Therefore, students are strongly encouraged toask 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 ownresults.

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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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Tools to install

Gaussian A code for QM (quantum mechanics) and MM(molecular mechanics) calculations.

GaussView A GUI for Gaussian calculations.

distributed by Gaussian, Inc.http://gaussian.com

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System requirementApple PC

Gaussian 16• CPU : Macintosh Intel processors• OS : Mac OS X• Memory > 1 GB

• Hard disk space > 700 MB

GaussView 6• CPU : Macintosh Intel processors• OS : Mac OS X• Memory > 1 GB

• Hard disk space > 300 MB

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System requirementWindows (32 bit)

Gaussian 16• CPU : Intel Pentium 4. AMD Athlon,

and later• OS : Windows Server 2012 R2, 7, 8,

8.1, 10• Memory >1GB• Hard disk space:

for program > 1.7 GBfor scratch > 500 MB

GaussView 6• OS : Windows Server 2012 R2, 7, 8,

8.1, 10• Memory > 1 GB

• Hard disk space > 300 MB

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System requirementWindows (64 bit)

Gaussian 16• CPU : AMD64 or Intel64 (EM64T)

system running supported 64-bitWindows version

• OS : 64-bit Windows Server 2012 R2,7, 8, 8.1, 10

• Memory > 2GB• Hard disk space:

for program > 1.5 GBfor scratch > 2.0 GB

GaussView 6• OS : 64-bit Windows Server 2012 R2,

7, 8, 8.1, 10• Memory >1 GB

• Hard disk space > 300 MB

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General Tips

• Make it sure that you have write permission in the folders to use.

• For WIndows users: Specify separate folders for scratch andworking folder.

• Do not add [space] in the folder and file name.

• Gaussian does not accept special characters for the folder andfile names, such as %, & and #. Umlaut characters (Ä, ä, Ö,ö, Ü, ü) cannot be accepted either. Use only a-z, A-Z and _for sure.

• If students encounter installation errors, better to remove theproblematic installation and start again.

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Install and setup softwareMacOS

Download

1 The software packages are in the UZH server. We need first to access the server.In the Finder, selectGo -> Connect to Server

2 Enter the following search path:smb://idnetapp-chem.uzh.ch/g_chem_com$/Software/Gaussian

3 In the authentication dialog enter:• your UZH short name• your UZH Active Directory Password

and press [enter].

4 Download these two folders to your local disk (at Desktop or Download)• MAC\BINARIES\Gaussian_16_A.03• MAC\BINARIES\GaussView_6.0.16

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Install and setup softwareMacOS

Install-1

1 Enter System Preferences/Users&Groups, and unlock to make changes.

2 Press +, then:• New: Group• Full Name: gaussian

[enter] (Create Group)

3 Add you to the newly created group gaussian, and leave the dialog.

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Install and setup softwareMacOS

Install-2

4 Go to the directory where you downloaded the Gaussian and GaussView folders(at Desktop or Download)

5 Expand the Gaussian16 folder by double clicking the .tgz file:• Gaussian_16_A.03/g16_a03.tgz

6 Move the gaussian folder (in Gaussian_16_A.03/Application) to the(OS-default) Application folder. It is Programme if the language is set inGerman.

7 Expand the GaussView folder by double clicking the .tbz file:• GaussView_6.0.16/gv-6016-MacOSX_x86_64.tbz

8 Move the gv folder to the gaussian folder in the (OS-default) Application folder.

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Install and setup softwareMacOS

Install-39 Open a Terminal, and type (line by line. If a password is required, type your login

password of your PC.):cd /sudo chown -R root:gaussian /Applications/gaussian/g16sudo chown -R root:gaussian /Applications/gaussian/gv

10 Check if you have a $HOME/.bash_profile file by typing:ls $HOME/.bash_profile

If it does’t exist, create it.

11 Add the following lines to your $HOME/.bash_profile:#!/bin/shalias ll="ls -l"export g16root="/Applications/gaussian"source $g16root/g16/bsd/g16.profile

12 Close the Terminal, reopen it.

13 Start GaussView by double-clicking the gview icon in the/Applications/gaussian/gv folder:

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Install and setup softwareWindows

Download

1 The software packages are in the UZH server. We need first to access the server.Open File-Explorer.

2 Enter the following search path:\\idnetapp-chem.uzh.ch\g_chem_com$\Software\Gaussian

3 In the authentication dialog enter:• UZH\your UZH short name (e.g. "UZH\myshortname")• your UZH Active Directory Password

and press [enter].

4 Download these two directories (choose 32 or 64 bit) to your local disk• WINDOWS\BINARIES\Gaussian_16W-A.03• WINDOWS\BINARIES\GaussView_6.0.16

For example, download them to C:\guest\Downloads\G16-install

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Install and setup softwareWindows

Install

1 Change search path to your local disk(e.g. C:\guest\Downloads\G16-install),enter each directory, and start the setup resp. SETUP binary.

2 In the licensing dialog use your personal name, University of Zurich and the serialnumber provided in the README file.

3 ChooseC:\Program Files (x86)\G16WandC:\Program Files (x86)\Gaussview6as installation directory.Choose as scratch directory that you have write permission.

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GaussViewstartup

Menu bar

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GaussViewstartup

GaussView toolbars

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GaussViewstartup

View window : contains molecule(s) being built and studied.

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GaussViewstartup

Builder : View -> Builder

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GaussViewstartup

Calculation Setup : Calculate -> Calculation Setup

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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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