Numerical self-consistent field method for polyatomic molecules

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

Journal Article | Published | English

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Abstract
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.
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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.
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.
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