Re: how to make RASSI compute transition angular moments

Subject:

if B is 1s22s22p1, what is Li?

Passfield:

Comments:
: 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