Molcas Forum

Rafael

Member

Registered: 2016-11-16

Posts: 12

XDW-CASPT2

Hi,

is the XDW-CASPT2 already available on OpenMolcas?

Thank you!

Last edited by Rafael (2019-11-27 10:38:04)

stefabat

Member

Registered: 2019-12-02

Posts: 12

Re: XDW-CASPT2

Hi Rafael,

XDW-CASPT2 is not yet available in the main repository, but you can access it on my fork:

https://gitlab.com/stefabat/OpenMolcas.git

by checking out the xdw-caspt2 branch.
Note that this is a development branch, thus expect changes on a daily basis.

To run a XDW-CASPT2 calculation add the following keyword to the CASPT2 section of your input file:

DWMS = <int>

where <int> is an integer number greater than or equal to 0.
If the DWMS keyword is used in conjunction with MULT, then you will run a normal MS-CASPT2 calculation, however using dynamically weighted Fock matrices (we can call this method DW-CASPT2).
If the DWMS keyword is used in conjunction with XMUL, then you will run a XDW-CASPT2 calculation as explained in https://arxiv.org/abs/1911.04996

Cheers,
Stefano

stefabat

Member

Registered: 2019-12-02

Posts: 12

Re: XDW-CASPT2

Hi again,

Just wanted to say that XDW-CASPT2 is available in the master branch of OpenMolcas now! Look in the manual to see how to use it.

Best
Stefano