Running Calculations on EDA Intermediate States

Questions
#1

Hello Q-Chem people,

Is it possible to run and compute properties (in my case polarizabilities and NBO) on the intermediate frozen and polarized EDA states? I’ve been able to get the polarized state by specifying the SCFMI_MODE keyword in the rem, but I’m wondering if anyone knows how to get the calculation to stop at the frozen state.

Thanks!

#2

For anyone interested, you can specify SCFMI_FREEZE_SS to freeze any number of fragments. Freezing all of them works as expected!

Just as a note, FRGM_METHOD must be set to STOLL or GIA for the GEN_SCFMAN driver to run the right SCFMI code.