Molcas Forum

dommett110

Member

Registered: 2017-03-01

Posts: 16

[SOLVED] QMMM Total Energy

Hi,

I am using the Molcas with Tinker implementation of QMMM. I would like the total QMMM energy for a single point of a casscf (or caspt2) root. In the log file there are individual energies of the elemenets of the QMMM scheme, eg

Total ESPF QM/MM interaction energy = X

and

Tinker is computing the MM contribution to the QM/MM energy
                  and the MM contributions to the gradient
  ev   =     X ua =    X kcal/mol

and the what I assume is just the electronic energy:

 MS-CASPT2 Root  1      Total energy:   

Should these energies be manually constructed to give the total QMMM energy, or is this given somewhere in the file?

Thanks

niko

Member

From: Marseille

Registered: 2015-11-08

Posts: 59

Website

Re: [SOLVED] QMMM Total Energy

Hi,
This MS-CASPT2 energy includes all the QM/MM contributions.
Regards.

dommett110

Member

Registered: 2017-03-01

Posts: 16

Re: [SOLVED] QMMM Total Energy

Excellent - Thank you!