[molpro-user] matrop orbitals

[Claudine GUTLE]

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 : gutle at lct.jussieu.fr