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# basis set | <nowiki># basis set</nowiki> | ||
basis 6-31++g | <nowiki>basis 6-31++g</nowiki> | ||
# coordinates file | <nowiki># coordinates file</nowiki> | ||
coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz | <nowiki>coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz</nowiki> | ||
# molecule charge | <nowiki># molecule charge</nowiki> | ||
# molecule charge | <nowiki># molecule charge</nowiki> | ||
charge 0 | <nowiki>charge 0</nowiki> | ||
# SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP | <nowiki># SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP</nowiki> | ||
method blyp | <nowiki>method blyp</nowiki> | ||
# add dispersion correction (DFT-D) | <nowiki># add dispersion correction (DFT-D)</nowiki> | ||
dftd yes | <nowiki>dftd yes</nowiki> | ||
# type of the job (energy/gradient/md/minimize/ts): energy | <nowiki># type of the job (energy/gradient/md/minimize/ts): energy</nowiki> | ||
run minimize | <nowiki>run minimize</nowiki> | ||
end | <nowiki>end</nowiki> | ||
Revision as of 18:31, 2 February 2011
go back to Main Page, Computational Resources, Computational Codes, TeraChem
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