Posted by Björn Roos on October 20, 2006 at 16:54:55:
In Reply to: original RASSCF orbitals posted by Viktor Bezugly on July 21, 2006 at 11:32:45:
: Dear MOLCAS developers,
: in the RASSCF module one can ask to generate a particular type of the one-electron orbitals to be written in a formatted ASCII file by the use of the OUTOrbitals option. One can chose AVERage, CANOnical, NATUral or SPIN orbitals. So, my question is: to which of these orbitals correspond the CI coefficients in the output file? Or to non of those?
: Thank you in advance.
: Viktor Bezugly
Dear Viktor
The CI coefficients are defined in terms of the average orbitals, which are also printed in the output. They are the same as the natural orbitals if the calculation is state specific (one root). In a state average calculation will the natural orbitals be different for the different roots. Canonical orbitals are obtained by diagonalizing the relevant parts of the Fock matrix and spin.orbitals are eigen functions of the spin density matrix.
OK?
Best
Björn Roos