[molpro-user] Double minima problem of CaF ground state with MRCI

[侯世林]

Dear Kirk:

Thank you very much for your reply. Yes, as expected, the same problem had appeared when the 4p and 3d orbitals were included (occ 12,5,5,1, frozen/core 6,2,2,0). Then I tried (occ 14,5,5) and use it since it can give some smoother dipole moment data at the avoided-crossing range. Now I think to solve the problem (or improve the results) more electrons of Ca need to be correlated.

Best wishes,

Shilin



 
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