Molcas Forum

Sarah

Member

Registered: 2016-08-01

Posts: 40

Molcas warning: Angular momentum integrals are missing!

Hello Molcas team,

I am calculating oscillator strength and also MEP for a system which contains CLF. Do you think that the following warning by Molcas might affect the oscillator strength values or (and) MEP results?

Thanks,
S.B

()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

                                               &RASSI

                                   only a single process is used
                        available to each process: 10 GB of memory, 1 thread
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()

   IFEJOB= F
  This wave function is of HISPIN type.
  However, the special handling for that case
  is suspected to be buggy. So the variable
  WFTYPE is set to GENERAL.
  Reason: Angular momentum integrals are missing.
 ###############################################################################
 ###############################################################################
 ###                                                                         ###
 ###                                                                         ###
 ###    Requested integrals are missing.                                     ###
 ###                                                                         ###
 ###                                                                         ###
 ###############################################################################
 ###############################################################################
  SO-Property name, and component:ANGMOM                      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:ANGMOM                      2
  Also missing:ANGMOM                      3

nikolay

Member

From: Stuttgart

Registered: 2016-03-21

Posts: 54

Re: Molcas warning: Angular momentum integrals are missing!

Hi Sarah,
ANGMOM is the orbital angular momentum L.
It is computed independently from dipole moment operator, which matrix elements you probably mention.

If you want to compute L with RASSI just add

AngM  = 0.000000    0.000000    0.000000

to gateway section, where 0. 0. 0. is the origin for computing the operator.

Sarah

Member

Registered: 2016-08-01

Posts: 40

Re: Molcas warning: Angular momentum integrals are missing!

Thanks a lot, Nikolay.