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

[Jason Byrd]

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
2152 Hillside Road
Storrs, CT 06269-3046

Office: P209 Tel: 860-486-3484   
Email: byrd at phys.uconn.edu 

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