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#1 2024-09-08 09:57:19
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 14
SYMMetry for C4v
Dear Molcas developers:
I want to do a calculation with C4v symmetry. How do I set the keyword? For C2v, the symmetry can be set by C2 and any σv generators in the &GATEWAY module as follows:
Group = XY Y
For C4v, how to set it by C4 and σv generators? Or, is there other ways to restrain the symmetry to C4v?
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#2 2024-09-09 08:18:14
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,083
Re: SYMMetry for C4v
Only D2h and its subgroups are supported.
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#3 2024-09-21 03:05:55
- liujie2022
- Member
- Registered: 2022-08-30
- Posts: 14
Re: SYMMetry for C4v
If I want to compute only the crystal-field parameter B20, B40, B43, B60, B63, B66, and I don't hope other CFPs Bnm entering into the CF Hamiltonian Hcf=SUM_{k,q}*[ B(k,q) *O(k,q) ] for the system with exact C3v sysmmetry, can I modify the source files knm.f and knm.fh in the aniso_util directory by unseting the unwanted knm coefficients except for k20, k40, k43, k60, k63, and k66, and then recompiling the program? Should I modify other source files to this end?
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#4 2024-10-02 18:36:34
- valera
- Administrator
- Registered: 2015-11-03
- Posts: 129
Re: SYMMetry for C4v
Actually, with use of msym library Molcas/OpenMolcas can perform calculation with almost any point group, by symmetrizing the orbital file according to arbitrary point group.
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