Input2.in: Difference between revisions

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<nowiki># #</nowiki>
<nowiki># # (product charge/multiplicity)</nowiki>




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<nowiki># #</nowiki>
<nowiki># # (product charge/multiplicity)</nowiki>





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


# # (product 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.