[molpro-user] RSPT2 for an open-shell degenerate state
zorkzou at yahoo.com.cn
Tue Apr 20 23:26:52 BST 2010
In your RSPT2 calculation the degeneracy in the 4F state is brokenbecause you use different CASPT2 methods. For the state 1.1, it issingle-root CASPT2 method; whereas for the states 1.4~3.4, 1.6~3.6,and 1.7~3.7, the method is multi-root CASPT2 in which both 4F and4P are calculated.
To get degenerate energies, please calculate 4F and 4P statesseparately in RS2 by setting STATE. The same is also true for MRCI.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user