[molpro-user] Spin-Orbital Coupling and Molecular orbitals coefficients
mingwei6114 at gmail.com
Sat Apr 15 04:22:41 BST 2006
There are two questions in my work:
Firstly, is the second-order perturbation for the energy being taken into
consideration in the MOLPRO program when I do a spin-orbit coupling
Secondly, what do the coefficients mean in the Electron Obitals' part in the
output file after a ROHF calculation using ANO basis set? Also, the Natural
Orbital's coefficients in the MCSCF output and MRCI output, what do they
mean? If I want to analyse the weight of atomic orbitals composing one
molecular orbital, which one of the above mentioned coefficients should i
Thanks for any reply.
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