Input1.in: Difference between revisions
Jump to navigation
Jump to search
New page: %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 th... |
No edit summary |
||
| Line 1: | Line 1: | ||
%chk=1.chk | <nowiki>%chk=1.chk</nowiki> | ||
#p scrf=(...) method/basis_set | <nowiki>#p scrf=(...) method/basis_set</nowiki> | ||
Title | <nowiki>Title</nowiki> | ||
# # | <nowiki># #</nowiki> | ||
xyz... | <nowiki>xyz...</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)