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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-04-07 17:19:35
- 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.
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#2 2021-04-07 18:10:47
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
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.
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#3 2021-04-08 14:55:43
- 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?
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#4 2021-04-08 15:11:07
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
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)
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#5 2021-04-08 16:18:30
- Benchenh
- Member
- Registered: 2021-04-07
- Posts: 5
Re: How to use libmsym to symmetrize orbitals?
Thank you, I will look into that!
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