Beyond the MNDO model: Methodical considerations and numerical results

Journal of Computational Chemistry

Volumn 14, Issue 7, 1993, Pages 775-789

  Kolb, Matthias ^a   Thiel, Walter ^a  

^a UNIVERSITY OF WUPPERTAL   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE;

EFFECTIVE CORE POTENTIAL; GROUND STATE PROPERTIES; HAMILTONIAN MATRIX; NUMERICAL RESULTS; ORTHOGONALIZATION; PARAMETRIC FUNCTIONS; RESONANCE INTEGRAL; STATISTICAL EVALUATION;

HYDROGEN BONDS;

EID: 84913599757     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540140704     Document Type: Article

References (95)

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3. On the Nonorthogonality Problem
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6. Analysis of the inadequacies of some semi-empirical MO methods as theories of structure and reactivity
7. Potential energy integrals in semiempirical MO methods
8. Development and parametrization of sindo1 for second-row elements
9. The evaluation of the one-centre integrals in the semi-empirical molecular orbital theory
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11. A Semiempirical Treatment of molecular Structures. II. Molecular Terms and Application to diatomic Molecules
12. Calculations of the Lower Excited Levels of Benzene
13. Effective Potentials in Molecular Quantum Chemistry
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15. Semiempirical study of compounds with O-H?O intramolecular hydrogen bond
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20. Filling of solvent shells about ions. 1. Thermochemical criteria and the effects of isomeric clusters
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23. The ionic hydrogen bond and ion solvation. 7. Interaction energies of carbanions with solvent molecules