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New page: go back to Main Page, Chemistry & More, Chemical & Physical concepts, Energy Barrier for Outer-sphere Electron Transfer Processes <nowiki>%chk=1.chk</nowiki> <nowiki>#p s... |
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go back to [[Main Page]], [[Chemistry & More]], [[Chemical & Physical concepts]], [[Energy Barrier for Outer-sphere Electron Transfer Processes]] | go back to [[Main Page]], [[Chemistry & More]], [[Chemical & Physical concepts]], [[Energy Barrier for Outer-sphere Electron Transfer Processes]] | ||
<nowiki>%chk=1.chk</nowiki> | <nowiki>%chk=1.chk</nowiki> | ||
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<nowiki># #</nowiki> | <nowiki># # (product charge/multiplicity)</nowiki> | ||
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<nowiki># #</nowiki> | <nowiki># # (reactant charge/multiplicity)</nowiki> | ||
Latest revision as of 13:32, 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=(...,read) method/basis_set Geom=Check Guess=Read
Title
# # (product charge/multiplicity)
NonEq=write
--link1--
%chk=1.chk
#p scrf=(...,read) method/basis_set Geom=Check Guess=Read
Title
# # (reactant charge/multiplicity)
NonEq=read
NOTE: The first step in this calculation might seem redundant (noneq=write could be added at the end of the first calculation), but skipping it will lead to errors more often than not, as checkpoint files work in mysterious ways.