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#1 2019-07-07 14:39:09
- 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
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#2 2019-07-08 09:26:35
- niko
- Member
- From: Marseille
- Registered: 2015-11-08
- Posts: 59
- 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.
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