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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2023-04-03 22:30:29
- azaichen
- Member
- Registered: 2023-04-03
- Posts: 3
Installation of OpenMolcas-QCMaquis interface
Hi
Dear users,
Is there a manual for installation of actual version OpenMolcas (>= 23.02) with the external software QCMaquis (DMRG, NEVPT2)?
The guide https://github.com/qcscine/qcmaquis is probably for an old or a specific version of OpenMolcas. If I try to use -dmrg tag with ./configure-cmake script, I get error due to path to not matching files unknown to git.
Unfortunately I can not find any actual information about combination of this programs. I can install QCMaquis stand alone, but can not integrate it with OpenMolcas.
Does somebody have experience with such installation or probably does know somebody how to do it?
Best,
Alex
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#2 2023-04-04 08:09:00
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Installation of OpenMolcas-QCMaquis interface
The most up to date instructions are probably here: https://gitlab.com/Molcas/OpenMolcas/-/ … ck%20start
In short, use cmake directly ("cmake -D DMRG=ON -D NEVPT2=ON /path/to/OpenMolcas").
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#3 2023-04-04 18:13:08
- azaichen
- Member
- Registered: 2023-04-03
- Posts: 3
Re: Installation of OpenMolcas-QCMaquis interface
It looks so that now directly with cmake it works. Thank you!
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