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

Jason Byrd byrd at phys.uconn.edu
Thu Jan 21 15:04:30 GMT 2010

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

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.

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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