InputOpt: Difference between revisions
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Input file for optimization in TeraChem. The xyz coordinates should be in the file especified. | Input file for optimization in TeraChem. The xyz coordinates should be in the file especified. | ||
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<nowiki>#gpus</nowiki> | |||
<nowiki>gpus 8</nowiki> | |||
<nowiki># basis set</nowiki> | <nowiki># basis set</nowiki> | ||
| Line 11: | Line 15: | ||
<nowiki># coordinates file</nowiki> | <nowiki># coordinates file</nowiki> | ||
<nowiki>coordinates /home/ | <nowiki>coordinates /home/mbesora/Input.xyz</nowiki> | ||
<nowiki># molecule charge</nowiki> | <nowiki># molecule charge</nowiki> | ||
Latest revision as of 14:49, 21 November 2013
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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