Molcas Forum

kecule

Member

Registered: 2026-08-24

Posts: 1

State averaging with different multiplicities

Hello,

Is it possible to do RASSCF state averaging with say, 3 singlets and 3 triplets?

Thank you.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,209

Re: State averaging with different multiplicities

Not for now, maybe not in a not too distant future, but do not hold your breath.

zorkov

Member

Registered: 2016-06-04

Posts: 6

Re: State averaging with different multiplicities

I wrote a program, OrbTran-II, that can convert state-averaging MCSCF orbital files from Molpro or BDF into the Molcas RASSF format (the CIONLY keyword is needed to avoid reoptimizing the orbitals). The program will be submitted to GitHub after thorough testing, estimated within two months.

For application examples, see Journal of Quantitative Spectroscopy and Radiative Transfer 345, 109559 (2025). https://doi.org/10.1016/j.jqsrt.2025.109559

Last edited by zorkov (2026-08-30 13:00:35)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,209

Re: State averaging with different multiplicities

If you're willing to use external programs, you can do it (I believe) together with NECI. See https://doi.org/10.1021/acs.jctc.3c00182 and it's SI (specifically S1.4)