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#1 2023-12-08 19:33:09
- rishu
- Member
- Registered: 2020-10-03
- Posts: 23
Keyword for "double-d shell" effect
Hi
Is there any keyword to add double d-shell effect. I want to add the 4d orbitals into the active space for a 3d transition metal complex. I didn't find it anywhere how to do it?
Is it like I need to manually add it?
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#2 2023-12-11 10:42:37
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,011
Re: Keyword for "double-d shell" effect
As always with the active space selection, you have to manually choose the orbitals you want.
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