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Generalized Atomic and Molecular Electronic Structure System

This document provides a summary of the Generalized Atomic and Molecular Electronic Structure System (GAMESS) and how to use it. It outlines basic input sections like $CONTRL and $DATA, describes common basis sets and methods like DFT, MP2 and CC, and how to perform optimizations, calculate energies and orbitals. It also provides tips on using associated visualization tools like WebMO and links to resources for running GAMESS on the Frank computing cluster.

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Dinesh Sd
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© © All Rights Reserved
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Download as PDF, TXT or read online on Scribd
272 views

Generalized Atomic and Molecular Electronic Structure System

This document provides a summary of the Generalized Atomic and Molecular Electronic Structure System (GAMESS) and how to use it. It outlines basic input sections like $CONTRL and $DATA, describes common basis sets and methods like DFT, MP2 and CC, and how to perform optimizations, calculate energies and orbitals. It also provides tips on using associated visualization tools like WebMO and links to resources for running GAMESS on the Frank computing cluster.

Uploaded by

Dinesh Sd
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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Generalized Atomic and

Molecular Electronic
Structure System
GAMESS Bootcamp
Albert DeFusco, PhD
http://pitt.edu/~defusco/gamess.pdf

Basic Input

http://core.sam.pitt.edu/node/3853#VIM_Syntax_Highlighting

Getting Help

Tools
WebMO

http://webmo.chem.pitt.edu

Integrated visualization and queue submission

Avogadro + OpenBabel / PyQuante

Great for making input files

JMol

Great for viewing orbitals

Molden

Useful for plotting the total density

MacMolPlt*

Helpful when using symmetry

*not installed on Frank

$contrl group
$contrl
icharg=0

#total charge

mult=0

#multiplicity

ispher=-1

#cartesian basis functions

$end

$DATA group
Coordinates

coord=cart
Will rotate the axes. Avoid it!

coord=zmt or coord=zmtmpc
Input a z-matrix directly into $DATA

Be careful with 0 and 180.

coord=unique
Only symmetry unique atoms. C1 requires all atoms.

Almost always the best choice!

$DATA group
Symmetry

Only unique atoms are supplied

MacMolPlt is sometimes the only way

WebMO might work

$DATA group
>module load openbabel pyquante

Be careful; only $DATA is written

SCF Methods
$contrl
scftyp=rhf
scftyp=uhf or scftyp=rohf

must set mult correctly

dfttyp=<functional>
$end
Add the following to run faster

$scf dirscf=.t. $end

Post-SCF Methods
$contrl

mplevl=2
few others are programmed

cctyp=ccsd or cctyp=ccsd(t)

other coupled-cluster methods are available

$end

Basis Sets
Avogadro can help

6-31G

$basis gbasis=n31 ngauss=6 $end

6-31G(d) [6-31G*]

$basis gbasis=n31 ngauss=6 ndfunc=1 $end

6-31G(d,p) [6-31G**]

$basis gbasis=n31 ngauss=6 ndfunc=1 npfund=1 $end

6-31+G

$basis gbasis=n31 ngauss=6 diffsp=1 $end

6-31++G

$basis gbasis=n31 ngauss=6 diffsp=.t. diffs=.t. $end

Basis Sets
cc-pVDZ

$basis gbasis=ccd $end AND $contrl ispher=1 $end


aug-cc-pVDZ

$basis gbasis=accd $end AND $contrl ispher=1 $end


Higher angular momentum

change d to t, q, 5 or 6

Dont forget these are spherical basis sets!

$contrl ispher=1 $end

Optimizations
$contrl runtyp=optimize $end
Include vibrations on successful optimization

$statpt hssend=.t. $end


Not all methods have analytic Hessians

Add more iterations

$statpt nstep=100 $end (default is 50)

Energies

Orbitals

Consider GAMESS to be a single wavefunction


program

Every run has only one set of orbitals

Most viewers can only read one set at a time

How to run GAMESS


WebMO (http://webmo.chem.pitt.edu)

on Frank

Using SSH or Putty

Dont forget about Xming and X11

Avogadro may be buggy

Frank submission script

Frank submission script

Dont forget to remove <input>.dat

Assignment
Calculate B3LYP/6-31G(d) energies for

H32+

H43+

H65+

Visualize the orbitals

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