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Title: Program for searching for semiempirical parameters by the MNDO method

Abstract

The authors describe an program for optimizing atomic models constructed using the MNDO method which varies not only the parameters but also the scope for simple changes in the calculation scheme. The target function determines properties such as formation enthalpies, dipole moments, ionization potentials, and geometrical parameters. Software used to minimize the target function is based on the simplex method on the Nelder-Mead algorithm and on the Fletcher variable-metric method. The program is written in FORTRAN IV and implemented on the ES computer.

Authors:
;
Publication Date:
Research Org.:
Lenin Komsomol Novosibirsk State Univ. (USSR)
OSTI Identifier:
5338551
Resource Type:
Journal Article
Journal Name:
J. Struct. Chem. (Engl. Transl.); (United States)
Additional Journal Information:
Journal Volume: 28:2; Other Information: Translated from Zh. Strukt. Khim.; 28: No. 2, 172-173(Mar-Apr 1987)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ATOMIC MODELS; COMPUTER CODES; PROGRAMMING; ATOMS; COMPUTERIZED SIMULATION; CONFIGURATION INTERACTION; ELECTRONIC STRUCTURE; FORMATION HEAT; GROUND STATES; QUANTUM MECHANICS; SPIN; WEIGHTING FUNCTIONS; ANGULAR MOMENTUM; ENERGY LEVELS; ENTHALPY; FUNCTIONS; MATHEMATICAL MODELS; MECHANICS; PARTICLE PROPERTIES; PHYSICAL PROPERTIES; REACTION HEAT; SIMULATION; THERMODYNAMIC PROPERTIES; 640302* - Atomic, Molecular & Chemical Physics- Atomic & Molecular Properties & Theory

Citation Formats

Bliznyuk, A A, and Voityuk, A A. Program for searching for semiempirical parameters by the MNDO method. United States: N. p., 1987. Web. doi:10.1007/BF00751681.
Bliznyuk, A A, & Voityuk, A A. Program for searching for semiempirical parameters by the MNDO method. United States. https://doi.org/10.1007/BF00751681
Bliznyuk, A A, and Voityuk, A A. Tue . "Program for searching for semiempirical parameters by the MNDO method". United States. https://doi.org/10.1007/BF00751681.
@article{osti_5338551,
title = {Program for searching for semiempirical parameters by the MNDO method},
author = {Bliznyuk, A A and Voityuk, A A},
abstractNote = {The authors describe an program for optimizing atomic models constructed using the MNDO method which varies not only the parameters but also the scope for simple changes in the calculation scheme. The target function determines properties such as formation enthalpies, dipole moments, ionization potentials, and geometrical parameters. Software used to minimize the target function is based on the simplex method on the Nelder-Mead algorithm and on the Fletcher variable-metric method. The program is written in FORTRAN IV and implemented on the ES computer.},
doi = {10.1007/BF00751681},
url = {https://www.osti.gov/biblio/5338551}, journal = {J. Struct. Chem. (Engl. Transl.); (United States)},
number = ,
volume = 28:2,
place = {United States},
year = {1987},
month = {9}
}