Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 93

Use and usefulness of polarizabilities in Xfield

Dear Users,

I tried XField with anisotropic polarisabilities, and am surprised.

I started with just the centers with polarisabilities, and that got me a calculation that was about to last forever: RASSCF did not move past preliminary CI, and files in $WorkDir did not change since, days passed.

Ok then, I tried declaring all centers a single fragment, so that they do not polarise each other - added Nfrag to header line (1), added 1 at the beginning of every row - and got the same.

So, basically, the title question: with how many centers polarisabilities become impractical? Or am I missing something, like a threshold or whatnot?

I can go without them, but I have a paper which claims they did it, and I want to check it.

Any help appreciated much.
Thank you.