Input1.in: Difference between revisions
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<nowiki>#p scrf=(...) method/basis_set</nowiki> | <nowiki>#p scrf=(...) method/basis_set</nowiki> | ||
<nowiki>Title</nowiki> | <nowiki>Title</nowiki> | ||
<nowiki># #</nowiki> | |||
<nowiki># # (product charge/multiplicity)</nowiki> | |||
<nowiki>xyz...</nowiki> | <nowiki>xyz...</nowiki> | ||
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<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)