Posted by Per Ake Malmqvist on November 06, 2008 at 09:53:20:
In Reply to: CASPT2 BVAT energy contributions nonzero for 1-electron active space posted by Jose Luis Pascual on October 02, 2008 at 09:59:52:
: The only thing I find strange is that BVAT correlation energy contributions are not zero, but I think they should be exactly zero as they are double excitations from the active space. As the active space comprises just one electron, they should be zero.
: Am I wrong in this point?? Is this a bug??
Dear JLP, I have run this for H, Li, and Na, using a number of Molcas installations
(7.3.436, 7.2.041, and some old 6.4 ones,) but they all come out O.K.
Your bug may occur in some particular version/platform, or it may occur only for
some particular settings of options or inputs. Best is if you make a bug report
including an input and output.
Best regards,
PÅ