Numerical self-consistent field method for polyatomic molecules

Andrae D (2001)
MOLECULAR PHYSICS 99(4): 327-334.

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Zeitschriftenaufsatz | Veröffentlicht | Englisch
Abstract / Bemerkung
A method for non-relativistic self-consistent field (SCF) electronic structure calculations for polyatomic molecules is described, which retains the linear combination of atomic orbitals ansatz for molecular orbitals (MO-LCAO), but replaces the usual algebraic expansion of atom-centred radial parts in terms of basis functions (usually some kind of Gauss-type functions) by a numerical representation on a set of radial grid points around each centre. The radial parts are optimized, according to the variation principle, until self-consistency is achieved. Even though Fourier integral transform techniques are used the method works completely in ordinary space. Intermediate quantities defined in momentum space are evaluated in closed form.
Erscheinungsjahr
Zeitschriftentitel
MOLECULAR PHYSICS
Band
99
Zeitschriftennummer
4
Seite
327-334
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Andrae D. Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS. 2001;99(4):327-334.
Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS, 99(4), 327-334. doi:10.1080/00268970010012608
Andrae, D. (2001). Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS 99, 327-334.
Andrae, D., 2001. Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS, 99(4), p 327-334.
D. Andrae, “Numerical self-consistent field method for polyatomic molecules”, MOLECULAR PHYSICS, vol. 99, 2001, pp. 327-334.
Andrae, D.: Numerical self-consistent field method for polyatomic molecules. MOLECULAR PHYSICS. 99, 327-334 (2001).
Andrae, Dirk. “Numerical self-consistent field method for polyatomic molecules”. MOLECULAR PHYSICS 99.4 (2001): 327-334.