E_2 components in MP2

christoph loschen loschen at chemie.uni-marburg.de
Fri Feb 13 14:37:21 GMT 2004

Dear Molpro users,

I would like to know, if  it is possible within a MP2 calculation to get the 
of the parallel E(2)_T and antiparallel-spin E(2)_S components to the 2nd 
order perturbation energy E(2)  [  E(2)=E(2)_S + E(2)_T  ]  ?

Thank you in advance,

Christoph Loschen

More information about the Molpro-user mailing list