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Numerical solution of Schrödinger's equation in polyatomic molecules (1990)

Becke, A. D. ; Dickson, R. M.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 92 (1990), S. 3610-3612

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We have developed a fully numerical, basis-set-free algorithm for solution of the Schrödinger single-particle equation in polyatomic molecules. As a test of the algorithm, the Hartree–Fock energy of H+3 is computed and compared with previous momentum-space benchmarks. The present calculations are the first successful basis-set-free calculations in coordinate space on a polyatomic molecular system.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.457869

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