Molcas Forum

shuoshuo

Member

From: Beijing Normal University

Registered: 2017-10-18

Posts: 35

Using DMRG in QM/MM calculation

Dear molcas experts,

I want to know if I can use DMRG in QM/MM calculations in the current version of Openmolcas.
I have already installed Openmolcas, chemps2, and tinker. I found that I can run QM/MM tasks without any warning. But I am still not sure if such a system can be handled properly.

Best,
shuo

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 61

Website

Re: Using DMRG in QM/MM calculation

Hi,
The ESPF module is meant to modify the one-electron hamiltonian with QM/MM electrostatic interactions. Virtually, it can be used together with any QM method, at least for the energy calculation (energy derivatives are another story). Be careful, it will not work for a dynamical MM potential, I mean with a potential that should be calculated self-consistently with the QM density (ex: using a MM polarizable forcefield).

Note also that the so-called ESPF analysis (using the converged electron density) has been implemented in the &scf and &rasscf modules only.

Don't hesitate to report any issue.