[molpro-user] orbitals to domains attribution problem on df-lccsd(t)-f12 with interact=1

Edrisse Chermak edrisse.chermak at kaust.edu.sa
Wed Jul 24 04:50:45 BST 2013

Dear Molpro developers & users,

I'm trying to run a df-lccsd(t)-f12 single point on a four molecules
system, by taking in account the excitations for intermolecular
interactions (interact=1). After experimenting several options of the
program, I always face two issues:

1) after localizing the orbitals  the code finds 5 molecules (the 5th is
an hydrogen atom).

  - I tried thus to localize either with Pipek-Mezey (2 or 3)
with/without the delete option, or using NPA, but this attribution remains.

2) after defining the molecules, the code defines the domains then stops
because at least one orbital domain belongs to two different molecules.

  - I tried thus to change the CHGFRAC parameter (THRBP in the manual)
from 0.965 to 0.995 when localizing with Pipek-Mezey. I also tried to
change the NPASEL parameter from 0.03 to 0.14, when localizing with NPA,
but still always one orbital domain at least belongs to two molecules
(including the 5th)

  - I also tried to merge the orbital domains, but in this case domains
spread over all the system and thus the code stops.

Please find attached outputs for those cases. I'm running Molpro 2012.1
Thanks in advance for reading and proposing ideas,

Edrisse Chermak
Post-Doctoral Fellow
Office : +966 2 8080705
Catalysis center - Modeling group, building 3, 4th floor
KAUST, Thuwal, KSA


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