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

Published: 1 January 1989| Version 1 | DOI: 10.17632/46bs9rxtbt.1
Ramon Carbó, Blanca Calabuig


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 ... Title of program: ARIADNE-88 Catalogue Id: ABHG_v1_0 Nature of problem Determination of the ground or excited state monoconfigurational electronic energy, molecular wavefunction and properties of atoms and molecules using direct energy optimization by means of elementary Jacobi orthogonal rotations. Versions of this program held in the CPC repository in Mendeley Data ABHG_v1_0; ARIADNE-88; 10.1016/0010-4655(89)90110-0 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics