Molcas Forum

vkj

Member

Registered: 2019-04-10

Posts: 31

Basis-set expansion between any orbital types

Dear developers,

In  openmolcas EXPBAS  is a module that does basis-set expansion , but it needs basis set to be generally contracted type. But i (mis)remember that maybe there is a tool // python  script  that can do basis set expansion between any types of orbitals ? Is it true or I am mistaken ?

VKJ

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,204

Re: Basis-set expansion between any orbital types

Yes, there's mort.py in Tools/mort.