Molcas Forum

jmcox2

Member

Registered: 2020-10-16

Posts: 2

Reading computed results internally

I am running fewest-switches surface hopping trajectory calculations at the CASSCF level, and I would like to implement a dynamic weighting scheme into the state-averaging, like that of Deskevich, Nesbitt, and Werner (J. Chem. Phys. 120, 7281 (2004)). But this relies on being able to compute the difference in energy between two electronic states. Is this possible to do internally in the (Open)Molcas input file? Or more specifically, is it possible to access computed values like state energies from the input file via a variable name or something similar?

Any help or direction would be greatly appreciated.

Thanks!

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Reading computed results internally

Not directly. You could create a script/program to read e.g. the $Project.rasscf.h5 file, and call it with "> SHELL" but I'm not sure how you could use the result in subsequent inputs. I don't think you can define environment variables from within the script; you could use "> EXPORT", but I don't see right now how you could pass the value to export. Perhaps one could use the (undocumented) exit code 65 (_RC_INVOKED_OTHER_MODULE_) to sort of inject an external file into the input stream. Or you could try the untested approach in https://gitlab.com/Molcas/OpenMolcas/-/ … e_50959594