Input1.in: Difference between revisions
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<nowiki>%chk=1.chk</nowiki> | <nowiki>%chk=1.chk</nowiki> | ||
<nowiki>#p scrf=(...) method/basis_set</nowiki> | <nowiki>#p scrf=(...) method/basis_set</nowiki> | ||
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<nowiki># #</nowiki> | <nowiki># #</nowiki> | ||
<nowiki>xyz...</nowiki> | <nowiki>xyz...</nowiki> | ||
<nowiki>...</nowiki> | <nowiki>...</nowiki> | ||
<nowiki>...</nowiki> | <nowiki>...</nowiki> | ||
NOTE: If for some reason the solvent cage is not written in the checkpoint file, repeat the calculation doing more than just computing the energy (e.g. TD-DFT, Frequencies, etc) | NOTE: If for some reason the solvent cage is not written in the checkpoint file, repeat the calculation doing more than just computing the energy (e.g. TD-DFT, Frequencies, etc) | ||
Revision as of 11:10, 30 March 2017
%chk=1.chk
#p scrf=(...) method/basis_set
Title
# #
xyz...
...
...
NOTE: If for some reason the solvent cage is not written in the checkpoint file, repeat the calculation doing more than just computing the energy (e.g. TD-DFT, Frequencies, etc)