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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2025-08-06 13:44:54
- vkj
- Member
- Registered: 2019-04-10
- Posts: 31
Basis-set expansion between any orbital types
Dear developers,
In openmolcas EXPBAS is a module that does basis-set expansion , but it needs basis set to be generally contracted type. But i (mis)remember that maybe there is a tool // python script that can do basis set expansion between any types of orbitals ? Is it true or I am mistaken ?
VKJ
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#2 2025-08-07 07:30:30
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,127
Re: Basis-set expansion between any orbital types
Yes, there's mort.py in Tools/mort.
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