Molcas Forum

jiang663

Member

Registered: 2022-03-01

Posts: 5

Molden file: 5d to 6d conversion

Hi, Currently I am using Openmolcas to generate molden file (using AUG-CC-PVDZ basis set). However, while generating, the basis set use [5D], indicating the molden file use spherical D function.

However, I want to use [6D], the cartesian D function, in that case, is it available to convert in OpenMolcas? If not, do you have any suggestion on that for conversion? (convert a molden file from 5D to 6D)