Molcas Forum

liujie2022

Member

Registered: 2022-08-30

Posts: 12

How to set keyword SYMM for D4d symmetry?

Dear molcas developers:

In Liviu Ungur's article 'Ab Initio Crystal Field for Lanthanides' (Chem. Eur. J. 2017, 23, 3708–3718), the CF parameters of [Tb(Pc)2]- (Pc=phthalocyanine) were calculated with experimental geometry and D4d-symmetrized geometry.

However, the Molcas mannual states that the highest symmetry point group available is the D2h point group. Now, if I want to calculate the properties of the  D4d-symmetrized geometry, how should I set the keyword SYMMetry?