Determination of fragment orbitals and LCFO MO's in semiempirical methods with overlap matrices

We propose a technique for a fragment stage solution of the Roothaan equations, allowing us to obtain fragment orbitals (FO's) and to form molecular orbitals (LCFO MO'S) for the molecule from them. As an example, in the Mulliken-Wolfsberg-Helmholtz (MWH) approximation we obtain the orbital...

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Veröffentlicht in:	Theor. Exp. Chem. (Engl. Transl.); (United States) 1988-01, Vol.23 (4), p.374-379
Hauptverfasser:	Konstantinavicius, K. V., Lazauskas, V. M.
Format:	Artikel
Sprache:	eng
Schlagworte:	656002 - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-) 657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics ALKENES ATOMIC MODELS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COMPUTERIZED SIMULATION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DENSITY MATRIX ELECTRONIC STRUCTURE ENERGY LEVELS ENERGY-LEVEL TRANSITIONS HARTREE-FOCK METHOD HYDROCARBONS MATHEMATICAL MODELS MATRICES MOLECULAR MODELS MOLECULAR ORBITAL METHOD ORGANIC COMPOUNDS PERTURBATION THEORY PROPYLENE SELF-CONSISTENT FIELD SIMULATION
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container_title	Theor. Exp. Chem. (Engl. Transl.); (United States)
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creator	Konstantinavicius, K. V. Lazauskas, V. M.
description	We propose a technique for a fragment stage solution of the Roothaan equations, allowing us to obtain fragment orbitals (FO's) and to form molecular orbitals (LCFO MO'S) for the molecule from them. As an example, in the Mulliken-Wolfsberg-Helmholtz (MWH) approximation we obtain the orbitals for fragments of the simplest hydrocarbon molecules and we compare them with the FO's found in the CNDO/2 approximation. We discuss the possibilities in perturbation theory for joining the fragments and for study of the properties of the molecules in the FO basis.
doi_str_mv	10.1007/BF00536353
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subjects	656002 - Condensed Matter Physics- General Techniques in Condensed Matter- (1987-) 657002 - Theoretical & Mathematical Physics- Classical & Quantum Mechanics ALKENES ATOMIC MODELS CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS COMPUTERIZED SIMULATION CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DENSITY MATRIX ELECTRONIC STRUCTURE ENERGY LEVELS ENERGY-LEVEL TRANSITIONS HARTREE-FOCK METHOD HYDROCARBONS MATHEMATICAL MODELS MATRICES MOLECULAR MODELS MOLECULAR ORBITAL METHOD ORGANIC COMPOUNDS PERTURBATION THEORY PROPYLENE SELF-CONSISTENT FIELD SIMULATION
title	Determination of fragment orbitals and LCFO MO's in semiempirical methods with overlap matrices
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