Materials Simulations using

Gaussian 09
Eunhwan Jung

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INTRODUCTION

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Information of Gaussian

 Gaussian website
www.gaussian.com

 Gaussian Online Manual

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

 Gaussian Program Error

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

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.

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Capability in Gaussian 09

 Fundamental Algorithms

 Energies

 Geometry Optimization

 Frequencies and Second derivatives

 Molecular Properties

 Solvation Models

in gaussian manual
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Method Availabilities in Gaussian 09

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Abbreviation in Method Availabilities in Gaussian 09

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.

in gaussian manual
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Cluster

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

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RUNNING THE GAUSSIAN 09

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Running and Scratch File in Gaussian 09

 Running File

• name.com  Gaussian input describing the desired calculation

• name.cmd  Executable file
• name.log  output file

 Scratch 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

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com File in Gaussian 09

%Mem = Specifying resource requirements

%NProc = Number of CPU
%chk = Path of the Checkpoint file
 Porion, Unist_smp, Tusmp : /pwork01/$USER/G09_SCR/ or /work/$USER/G09_SCR/
 Pdaisy : /Scratch2/$USER/name.chk
 Pgaia : /tmp/name.chk

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 com File in Gaussian 09

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

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com File in Gaussian 09

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

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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

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cmd File in Gaussian 09

Job type; serial or parallel

Load level class ; long or large

User email
Number of CPU
Job-time

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.cmd File in Gaussian 09

Running in Home directory

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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

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