Chemical Physics Letters, Vol.360, No.1-2, 175-181, 2002
Orbitals from a self-interaction free Kohn-Sham potential as a single electron basis for ab initio methods
In the present work we study how well orbitals obtained from either an effective exact exchange Kohn-Sham approach or from a BLYP computation are suited as basis functions for ab initio approaches. These orbitals are compared with CASSCF and canonical Hartree-Fock orbitals. The usefulness of the various orbitals is discussed by means of the effort needed to push the error of a MR-CI computation below a given threshold. We consider as a test case the excited states of ethene and find that orbitals from the effective exact exchange Kohn-Sham approach perform very well. (C) 2002 Elsevier Science B.V. All rights reserved.