Multiwfn forum

Driss

Member

Registered: 2024-07-26

Posts: 1

Theoretical calculation at high pressures with xp-pcm model

Dear Dr. Tian,

Is there a simple program or script to perform theoretical calculations at high pressures using the XP-PCM model?

Thank you.

Last edited by Driss (2024-08-30 20:09:30)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Theoretical calculation at high pressures with xp-pcm model

It seems that the GOSTSHYP method implemented in Q-Chem is able to realize similar purpose of XP-PCM. I am not aware of which public program is able to realize XP-PCM, I suggest you contacting the method author.