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#1 2021-02-16 17:59:16
- mcurie747
- Member
- Registered: 2019-12-12
- Posts: 21
Atomic Calculations
Hi! I'm running some atomic calculations (Ln2+ free ions), however I've had some issues because of the mixing of the f orbitals. I've tried different basis sets and different strategies, but nothing has worked.
I was reading about the ATOM keyword which is used to get orbitals with pure spherical symmetry for atomic calculations, but I'm not sure if it is tested. I was reading about the SupSym keyword too and apparently it works in the calculations of these free ions because I can restrict possible orbital mixing, but I'm not sure if this keyword is tested (I didn't find many examples).
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#2 2021-02-16 19:21:36
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Atomic Calculations
It's not thoroughly tested, but at least SupSym has been recently used in production calculations.
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#3 2021-02-16 20:51:17
- mcurie747
- Member
- Registered: 2019-12-12
- Posts: 21
Re: Atomic Calculations
Thanks Ignacio!
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