Input1.in

From Wiki
Revision as of 11:10, 30 March 2017 by 10.0.7.9 (talk)
Jump to navigation Jump to search

%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)