[molpro-user] Double minima problem of CaF ground state with MRCI
slhou at ouc.edu.cn
Thu Jan 12 13:18:01 CET 2017
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.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the Molpro-user