Molcas Forum

liujie2022

Member

Registered: 2022-08-30

Posts: 15

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?

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: SYMMetry for C4v

Only D2h and its subgroups are supported.

liujie2022

Member

Registered: 2022-08-30

Posts: 15

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?

valera

Administrator

Registered: 2015-11-03

Posts: 131

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.