Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models

Computer Physics Communications

Volumn 180, Issue 5, 2009, Pages 724-734

  Sahu, Sridhar ^a   Shukla, Alok ^a  

^a INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

Author keywords

CNDO INDO models; Hartree Fock method; Molecular orbitals; Self consistent field approach

Indexed keywords

ABSORPTION SPECTROSCOPY; ALGEBRA; ATOMS; BORON; BORON COMPOUNDS; CHEMICAL BONDS; COMPUTATIONAL EFFICIENCY; COMPUTER OPERATING SYSTEMS; CORROSION PREVENTION; CURRENT VOLTAGE CHARACTERISTICS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRIC DIPOLE MOMENTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; FORTRAN (PROGRAMMING LANGUAGE); FULLERENES; HYDROFLUORIC ACID; INTEGRODIFFERENTIAL EQUATIONS; LIBRARIES; LIGHT ABSORPTION; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; POLYMERS; PROBLEM ORIENTED LANGUAGES; SOLAR CONCENTRATORS; SURFACE STRUCTURE; TEST FACILITIES;

AB INITIO THEORIES; AB-INITIO; BASIS SETS; CARBON ATOMS; CATALOGUE IDENTIFIERS; CLOSED SHELLS; CNDO/2 METHODS; CNDO/INDO MODELS; COMPUTATIONAL LINEAR ALGEBRAS; COMPUTER PROGRAMS; DISTRIBUTED PROGRAMS; FORTRAN 90; FORTRAN COMPILERS; FULLERENE C; HARTREE-FOCK APPROACHES; HARTREE-FOCK EQUATIONS; HARTREE-FOCK METHOD; INORGANIC MOLECULES; IRELAND; LARGE SYSTEMS; LINEAR COMBINATIONS; LINEAR OPTICAL; MANY-ELECTRON SYSTEMS; MATRIX EIGENVALUE; MOLECULAR SYSTEMS; MULLIKEN POPULATION ANALYSIS; NITROGEN ATOMS; OPERATING SYSTEMS; ORBITALS; PER UNITS; POLYMERIC SYSTEMS; PROGRAMMING LANGUAGES; RUN-TIME; RUNNING TIME; SELF-CONSISTENT FIELD APPROACH; SEMI-EMPIRICAL METHODS; SEMI-EMPIRICAL MODELS; SINGLE PARTICLES; SLATER-TYPE ORBITALS; SOLUTION METHODS; TEST DATUM; TOTAL ENERGIES;

PROGRAM COMPILERS;

EID: 61849181521     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2008.11.004     Document Type: Article

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