[molpro-user] Spin-Orbital Coupling and Molecular orbitals coefficients

[Wang Mingwei]

Hello everyone,

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
calculation?

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
used?

Thanks for any reply.

mingwei
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