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Input file for optimization in TeraChem. The xyz coordinates should be in the file especified. | |||
----- | |||
<nowiki>#gpus</nowiki> | |||
<nowiki>gpus 8</nowiki> | |||
<nowiki># basis set</nowiki> | |||
<nowiki>basis 6-31g*</nowiki> | |||
<nowiki># coordinates file</nowiki> | |||
<nowiki>coordinates /home/mbesora/Input.xyz</nowiki> | |||
<nowiki># molecule charge</nowiki> | |||
<nowiki>charge 0</nowiki> | |||
<nowiki># SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP</nowiki> | |||
<nowiki>method b3lyp</nowiki> | |||
<nowiki># type of the job (energy/gradient/md/minimize/ts): energy</nowiki> | |||
<nowiki>run minimize</nowiki> | |||
<nowiki># dftgrid Integer value within [0-5] range. Larger values denser grids</nowiki> | |||
<nowiki>dftgrid 3</nowiki> | |||
<nowiki>end</nowiki> | |||
Latest revision as of 14:49, 21 November 2013
go back to Main Page, Computational Resources, Computational Codes, TeraChem
Input file for optimization in TeraChem. The xyz coordinates should be in the file especified.
#gpus
gpus 8
# basis set
basis 6-31g*
# coordinates file
coordinates /home/mbesora/Input.xyz
# molecule charge
charge 0
# SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP
method b3lyp
# type of the job (energy/gradient/md/minimize/ts): energy
run minimize
# dftgrid Integer value within [0-5] range. Larger values denser grids
dftgrid 3
end