Molcas Forum

srk

Member

Registered: 2020-01-20

Posts: 4

Generalized NTO densities

Hello,
I'm looking for a way to generate not just standard Natural Transition Orbitals (NTOs), i.e. defined between the ground state and an excited state, but also *between* excited states (e.g. S2->S1) for both singlets and triplets. I'd like to have these orbitals computed and saved in MOLDEN-format files. Can anyone provide the correct keywords, or better, a simple working example, to demonstrate how to do this with (Open)Molcas?

edit 1: writing to MOLDEN or Gaussian .fchk seems to be covered already:
https://github.com/steabert/molpy

Many thanks in advance!

Last edited by srk (2020-01-21 05:28:35)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: Generalized NTO densities

Apparently, the new NTOC keyword only computes NTOs between states in different JobIph files. You can copy the same file as JOB001 and JOB002, for instance, and pick the states you want from "different" files.

Alternatively, you can use Pegamoid (with HDF5 support and the TRD1 keyword in RASSI).

srk

Member

Registered: 2020-01-20

Posts: 4

Re: Generalized NTO densities

Thanks Ignacio, I will look at that