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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... |
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go back to [[Main Page]], [[Chemistry & More]], [[Chemical & Physical concepts]], [[Energy Barrier for Outer-sphere Electron Transfer Processes]] | |||
# # | <nowiki>%chk=1.chk</nowiki> | ||
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... | <nowiki>#p scrf=(...) method/basis_set</nowiki> | ||
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<nowiki>Title</nowiki> | |||
<nowiki># # (product charge/multiplicity)</nowiki> | |||
<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) | ||
Latest revision as of 13:35, 30 March 2017
go back to Main Page, Chemistry & More, Chemical & Physical concepts, Energy Barrier for Outer-sphere Electron Transfer Processes
%chk=1.chk
#p scrf=(...) method/basis_set
Title
# # (product charge/multiplicity)
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)