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

Wang Mingwei mingwei6114 at gmail.com
Sat Apr 15 04:22:41 BST 2006

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

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20060415/f0dcc989/attachment.html>

More information about the Molpro-user mailing list