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<nowiki>%chk=1.chk</nowiki> | <nowiki>%chk=1.chk</nowiki> | ||
Revision as of 11:11, 30 March 2017
go back to Main Page, Chemistry & More, Chemical & Physical concepts
%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)