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Using full-CI algorithms in Bethe-Goldstone-type expansions of the correlation energy (1997)

Povill, Àngels ; Rubio, Jaime

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 61 (1997), S. 35-43

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ISSN: 0020-7608

Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: In the early 1960s, Nesbet proposed to develop correlation energy in terms of two-, three-, four-, etc., electron contributions. This expansion was, in principle, applicable to a large number of electrons without a size-extensivity error. The now available full-CI algorithms may be used to obtain those expansions in terms of either occupied spin - orbitals or, more efficiently, in terms of sets of occupied or virtual molecular orbitals. Tests on the NH3 molecule with a DZP basis-set problem show the slow convergence of this approach. © 1997 John Wiley & Sons, Inc.

Additional Material: 6 Tab.

Type of Medium: Electronic Resource

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