Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abhg_v1_0.gz(110 Kbytes)|
|Manuscript Title: ARIADNE-88: an ab initio monoconfigurational closed and open shell direct electronic energy calculation using elementary Jacobi rotations.|
|Authors: R. Carbo, B. Calabuig|
|Program title: ARIADNE-88|
|Catalogue identifier: ABHG_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 52(1989)345|
|Programming language: Fortran.|
|Computer: IBM-PC XT / AT.|
|Operating system: PC (MS) DOS VERSIONS 3.2 AND 3.3.|
|RAM: 640K words|
|Word size: 16|
|Keywords: Mo lcao theory, Direct electronic Energy optimization, Elementary Jacobi rotations, Gto basis functions, "ab initio" calculations, Monoconfigurational Open shell theory, Molecular properties, Density function maps, Structure.|
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.
The electronic energy is optimized by means of pairwise orthogonal Jacobi rotations of the molecular orbitals, according to the general scheme of reference. Some features related to the method's convergence, the automatic choice of MO pairs to be rotated and other details not commented before are also introduced into the present code.
The present program, designed to be transferable and compatible has all dimensions, including the files extensions, flexible. Thus, depending on the CPU RAM available, the number of atoms, AO and MO can be reduced or extended changing two numbers only. The present version has a capacity to handle 24 atoms and 24 atomic orbitals due to the DOS restriction of 640Kb addressing. The real main restriction consists of the use of s and p GTO functions only, but this inconvenient may easily be corrected.
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|