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Ariadne-88: An ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations

Abstract:

The implementation of the elementary Jacobi rotations algorithm for monoconfigurational electronic energy optimization has been performed in a GTO "ab initio" environment. The present version has been written in FORTRAN-77 for use in IBM PC XT/AT Compatible machines with match co-processor. The code has been designed to be compatible and transferable to any machine with an adequate compiler facility. Program dimensions can be changed with minimal editing. The ASCII source code as such may be compiled without errors in a VAX machine. The program allows to compute atomic and molecular wavefunctions and properties within an s and p type basis set. © 1989.

Año de publicación:

1989

Keywords:

    Fuente:

    scopusscopus

    Tipo de documento:

    Article

    Estado:

    Acceso restringido

    Áreas de conocimiento:

    • Química teórica
    • Mecánica cuántica

    Áreas temáticas:

    • Ciencias de la computación

    Contribuidores:

    Ramón Carbö-D̈orcaRamón Carbö-D̈orca
    Calabuig B.Calabuig B.