Reduced hamiltonian orbitals. I. a new approach to the many‐electron problem | Zendy

Absar Ilyas | Zendy; Coleman A. J. | Zendy

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Reduced hamiltonian orbitals. I. a new approach to the many‐electron problem

Author(s) -

Absar Ilyas,

Coleman A. J.

Publication year - 2009

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560100836

Subject(s) - atomic orbital , hamiltonian (control theory) , electron , physics , quantum mechanics , mathematics , mathematical optimization

The partitioning of energy into 0‐energy, 1‐energy, and 2‐energy is developed. A new definition of correlation energy as the 2‐energy is proposed. The natural orbitals of the 1‐energy operator are discussed. These reduced Hamiltonian orbitals are uniquely determined by a one‐step diagonalization procedure and correspond to an independent‐particle model suitable simultaneously for ground as well as excited states. Minimum basis set calculations are presented for LiH and H 2 O and compared with similar SCF and basis orbital studies.

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