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Input for molecular dynamics. You will also need an caffeine.xyz with the geometry in the /opt/TeraChem/1.0/tests/caffeine/ directory. | Input for molecular dynamics. You will also need an caffeine.xyz with the geometry in the /opt/TeraChem/1.0/tests/caffeine/ directory. | ||
---- | ---- | ||
<nowiki># basis set</nowiki> | <nowiki># basis set</nowiki> | ||
<nowiki>basis 6-31++g</nowiki> | <nowiki>basis 6-31++g</nowiki> | ||
<nowiki># coordinates file</nowiki> | <nowiki># coordinates file</nowiki> | ||
<nowiki>coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz</nowiki> | <nowiki>coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz</nowiki> | ||
<nowiki># molecule charge</nowiki> | <nowiki># molecule charge</nowiki> | ||
<nowiki># molecule charge</nowiki> | <nowiki># molecule charge</nowiki> | ||
<nowiki>charge 0</nowiki> | <nowiki>charge 0</nowiki> | ||
<nowiki># SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP</nowiki> | <nowiki># SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP</nowiki> | ||
<nowiki>method blyp</nowiki> | <nowiki>method blyp</nowiki> | ||
<nowiki># add dispersion correction (DFT-D)</nowiki> | <nowiki># add dispersion correction (DFT-D)</nowiki> | ||
<nowiki>dftd yes</nowiki> | <nowiki>dftd yes</nowiki> | ||
<nowiki># type of the job (energy/gradient/md/minimize/ts): energy</nowiki> | <nowiki># type of the job (energy/gradient/md/minimize/ts): energy</nowiki> | ||
<nowiki>run minimize</nowiki> | <nowiki>run minimize</nowiki> | ||
<nowiki>end</nowiki> | <nowiki>end</nowiki> | ||
Latest revision as of 15:00, 20 November 2013
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Input for molecular dynamics. You will also need an caffeine.xyz with the geometry in the /opt/TeraChem/1.0/tests/caffeine/ directory.
# basis set
basis 6-31++g
# coordinates file
coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz
# molecule charge
# molecule charge
charge 0
# SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP
method blyp
# add dispersion correction (DFT-D)
dftd yes
# type of the job (energy/gradient/md/minimize/ts): energy
run minimize
end