Molcas Forum

Benchenh

Member

Registered: 2021-04-07

Posts: 5

How to use libmsym to symmetrize orbitals?

Hi everyone,

  I'm trying to symmetrize a set of CASSCF orbitals to C3v symmetry for subsequent calculations. I found that libmsym is the code to do that and has been integrated with Molcas (OpenMolcas), as being said in their paper (doi: 10.1186/s13321-017-0193-3). However I can't find any tutorial or even examples about this function. I don't know to use this code, do I have to link some library during Molcas installation or it is done in a post-processing way to produce symmetrized orbitals.

  So I'm wondering if anyone with experience using libmsym could give some instructions or provide an example input, I would really appreciate that!

Thanks in advance.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: How to use libmsym to symmetrize orbitals?

With OpenMolcas, you have to activate it during compilation ("-D MSYM=ON" for cmake, if I remember correctly). I don't know how it works, though. There's a program called "SYMMETRIZE" that's probably what you want, there may be some example in the "test" directory. As far as I know, the code was never fully tested/integrated and it's unmaintained.

Benchenh

Member

Registered: 2021-04-07

Posts: 5

Re: How to use libmsym to symmetrize orbitals?

Hi Ignacio,

  Thank you for the reply! I'm wondering whether "SYMMETRIZE" is a module of OpenMolcas or it's a separate program? I found it on Molcas Manual but it's undocumented....
  https://molcas.gitlab.io/OpenMolcas/sph … trize.html

  And which "test" directory are you referring to?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,011

Re: How to use libmsym to symmetrize orbitals?

It's an OpenMolcas module (https://gitlab.com/Molcas/OpenMolcas/-/ … symmetrize). The "test" directory is part of the OpenMolcas source (https://gitlab.com/Molcas/OpenMolcas/-/tree/master/test)

Benchenh

Member

Registered: 2021-04-07

Posts: 5

Re: How to use libmsym to symmetrize orbitals?

Thank you, I will look into that!