Dear Molpro users, I diagonalized a one electron hamiltonian by using the matrop interface.
Now I would like to store the eigenvectors coming out of the diagonalization as a set of orbitals, and then use these orbitals (instead of the Hartree-Fock orbitals) for performing CI or CCSD calculations. Does anyone know how I can save my eigenvectors in a proper orbital format, and then order a CI or CCSD computation based on these orbitals? Second, I would like to know how to interpret the result, when a CI or CCSD is performed with my arbitrary orbitals (i.e. non Hartree-Fock orbitals). In particular, in that case what is the exact meaning of the maps "total energy", "reference energy" and "correlation energy" in the output? Thank you very much for any information related to my questions, With best regards, Claudine Gutle Laboratoire de Chimie Theorique Universite Pierre et Marie Curie et UMR7616 du CNRS Tour 22-23 1er etage, case 137 4 place Jussieu 75252 PARIS Cedex 05 tel : 01 44 27 42 11 email : [EMAIL PROTECTED]
