InputMD: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
No edit summary |
||
| (3 intermediate revisions by 2 users not shown) | |||
| Line 4: | Line 4: | ||
---- | ---- | ||
# basis set | |||
basis 6-31++g | |||
# coordinates file | <nowiki># basis set</nowiki> | ||
coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz | |||
# molecule charge | <nowiki>basis 6-31++g</nowiki> | ||
# molecule charge | |||
charge 0 | <nowiki># coordinates file</nowiki> | ||
# SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP | |||
method blyp | <nowiki>coordinates /opt/TeraChem/1.0/tests/caffeine/caffeine.xyz</nowiki> | ||
# add dispersion correction (DFT-D) | |||
dftd yes | <nowiki># molecule charge</nowiki> | ||
# type of the job (energy/gradient/md/minimize/ts): energy | |||
run minimize | <nowiki># molecule charge</nowiki> | ||
end | |||
<nowiki>charge 0</nowiki> | |||
<nowiki># SCF method (rhf/blyp/b3lyp/etc...): DFT-BLYP</nowiki> | |||
<nowiki>method blyp</nowiki> | |||
<nowiki># add dispersion correction (DFT-D)</nowiki> | |||
<nowiki>dftd yes</nowiki> | |||
<nowiki># type of the job (energy/gradient/md/minimize/ts): energy</nowiki> | |||
<nowiki>run minimize</nowiki> | |||
<nowiki>end</nowiki> | |||
Latest revision as of 15:00, 20 November 2013
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