An Implementation of Configuration Interaction in a General Purpose Semiempirical Context-Reference-Cited by-同舟云学术

An Implementation of Configuration Interaction in a General Purpose Semiempirical Context

Published:1999-05-06 Issue:3 Volume:39 Page:587-593
ISSN:0095-2338
Container-title:Journal of Chemical Information and Computer Sciences
language:en
Short-container-title:J. Chem. Inf. Comput. Sci.

Author:

Liotard Daniel A.¹,Holder Andrew¹

Affiliation:

1. Laboratoire de Physico-Chimie Theorique, University Bordeaux I, 351 Cours de la Liberation 33405, Talence France, and Department of Chemistry, University of MissouriKansas City, 5009 Rockhill Road, Kansas City, Missouri 64110

Publisher

American Chemical Society (ACS)

Subject

Computational Theory and Mathematics,Computer Science Applications,Information Systems,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/ci980149i

Reference46 articles.

1. Ground states of molecules. XXVIII. MINDO/3 calculations for compounds containing carbon, hydrogen, fluorine, and chlorine

2. Ground states of molecules. 38. The MNDO method. Approximations and parameters

3. Optimization of parameters for semiempirical methods II. Applications

4. Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model

5. Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results

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