Re: how to make RASSI compute transition angular moments


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Posted by Marcin Andrzejak on March 24, 2015 at 13:04:10:

In Reply to: how to make RASSI compute transition angular moments posted by Marcin Andrzejak on March 24, 2015 at 10:15:53:

It was a silly question after all... there should be AngMom in the RASSI input instead of ANGM. It was only a bit difficult to come across the right section in the manual.
It works fine now...
MA

: Dear users and developers!

: I am trying to compute transition angular momenta within two sets of excited states of different symmetries.

: My RASSI input file looks like that:

: &rassi
: nrof JobIphs
: 2 6 6
: 1 2 3 4 5 6
: 1 2 3 4 5 6
: Properties
: 3
: ANGM 1,ANGM 2,ANGM 3
: mein
: xves
: cipr
: end of input

: The GATEWAY input file contains the line:
: ANGM=0. 0. 0.

: which tells Seward to compute necessary integrals and specifies the origin for calculations of the ang. momentum components.

: Nonetheless, I keep receiving this output from RASSI:
: ###############################################################################
: ###############################################################################
: ### ###
: ### ###
: ### Requested integrals are missing. ###
: ### ###
: ### ###
: ###############################################################################
: ###############################################################################
: Property name, and component:ANGM 1
: This record cannot be found. Some of the requested
: properties cannot be computed. Suggested fix: Try
: recomputing one-electron integrals with keyword
: 'OneOnly', and additional keywords for the
: properties needed.
: Also missing:ANGM 2
: Also missing:ANGM 3
: Also missing:ANGM 1
: Also missing:ANGM 2
: Also missing:ANGM 3

: I have followed the hint an tried to recompute the one electron integrals with SEWARD, but it still does not help.

: I would greatly appreciate any advice here!

: My very best regards!
: Marcin




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