[molpro-user] {SPAM}? open shell SCF discrepancy with GAUSSIAN09

[Kirk Peterson]

Jason,

the problem seems to be that there are two states of doublet-A' symmetry quite
close in energy (about 3.6 kcal/mol apart at the CASSCF level of theory with
your basis set and ecp combination).  Unfortunately Molpro's RHF program converges
to the upper one.  Note that the dipole moments from Molpro are also quite different
from the state that Gaussian locks in on.  I was able to get the correct RHF energy by
using multi instead of rhf:

{multi;occ,15,4;closed,14,4;wf,37,1,1}

But perhaps you might want to consider the upper state as well.

regards,

Kirk



On Jan 21, 2010, at 7:04 AM, Jason Byrd wrote:

> Molpro users,
> 
> I am calculating the structure of KRb2 and came across the following
> discrepancy.  Using the Def2-TZVPP (testing the following with different
> basis sets does not change the results) basis set I get the following
> discrepancy:
> 
> SCF Done:  E(ROHF) =                  -646.751495036
> !RHF STATE 1.1 Energy               -646.750268500845
> 
> Testing this further with GAMESS suggests that the G09 rhf value is
> correct.  Ive attached the gaussian and molpro output files.
> 
> Any help is appreciated.
> Jason
> 
> -- 
> Graduate Student
> Department of Physics
> University of Connecticut U-3046
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> 
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