Molcas Forum

vkj

Member

Registered: 2019-04-10

Posts: 29

JOBIPH out from RASSI

Is it possible to obtain an output JobIPh file after RASSI diagonalises input states. Currently the manual doesnt have a JobIph in the output files of RASSI

Vishal

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: JOBIPH out from RASSI

No, there is to JobIph output for RASSI (as far as I know).

vkj

Member

Registered: 2019-04-10

Posts: 29

Re: JOBIPH out from RASSI

From the manual it seems if I provide a H0_Rorate.txt i can use the ROSTATE command of RASSCF module to rotate the states. So i am thinking to use a RASSI module to compute the Hamiltonian matrix with diag and off-diag terms, and then provide the data in the format of H0_Rorate.txt for a subsequent RASSCF computation.

My question is how now to just make the RASSCF module only do the ROSTATE command on the input JOBIPH and no orbital optimization or CI optimization ?

Last edited by vkj (2021-11-18 15:00:43)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,085

Re: JOBIPH out from RASSI

I'm not sure you can do that. Perhaps someone who uses/develops MCPDFT (for which the ROSTATE keyword was implemented) can help there. In any case, I guess you could only "mix" states that came from the same RASSCF calculation (same spin and spatial symmetry), and then the Hamiltonian matrix is already diagonal and RASSI is not doing much.

vkj

Member

Registered: 2019-04-10

Posts: 29

Re: JOBIPH out from RASSI

I'm using  RASSI computations to compute the eigenstates of a perturbed Hamiltonian from a reference JobIph ( like new external charges for the environment), so they always have off-diagonal terms. Many thanks for the answers. I will check the MC-PDFT modules