Posted by Roland Lindh on May 04, 2006 at 08:55:20:
In Reply to: Basis set file posted by Pawel Wielgus on April 28, 2006 at 18:13:55:
Hi,
what is complicating your life is that the MOLCAS libraries contains a redundant pice of information which is used by the GuessOrb Module. If you look in a basis set file and find the lines
Options
OrbitalEnergies
EndOptions
for an atom you will discover these additional line. If you create a new library for molcas just do not include any of these extra lines.
Btw, we are working on removing these extra lines for the next major release of MOLCAS.
Take care,
-roland