Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states

Ferre´, Nicolas; Assfeld, Xavier
September 2002
Journal of Chemical Physics;9/1/2002, Vol. 117 Issue 9, p4119
Academic Journal
True orthogonality between single-determinant ground state and excited states is achieved through the use of the ab initio local self-consistent-field method. This method allows to optimize the electronic wave function under the constraint of orthogonality to one or several frozen spin-orbitals, virtuals or not. Core- and valence ionization energies of small molecules are computed and show the accuracy of this new scheme. First applications deal with core ionization of macromolecular systems, like proteins or polymers.


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