Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] adcj_v1_0.tar.gz(277 Kbytes)
Manuscript Title: MORPHY, a program for an automated "Atoms in Molecules" analysis.
Authors: P.L.A. Popelier
Program title: MORPHY
Catalogue identifier: ADCJ_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 93(1996)212
Programming language: Fortran.
Computer: DECstation 3000 AXP/300.
Operating system: DEC OSF/1, IRIX 6.0.1, 4.0.5H System V, AIX 3.2.1.
Word size: 64
Keywords: Atoms in molecules, Electron density, Laplacian, Topology.
Classification: 16.1.

Nature of problem:
Topological Analysis.

Solution method:
The gradient paths are traced with the fifth-order Cash-Karp-Runge-Kutta algorithm. Critical points are searched with the eigenvector-following method.

Restrictions:
Closed-shell systems and Gaussian basis functions (s,p and d only).

Running time:
The running time depends mainly on the number of primitive Gaussian functions, the number of molecular orbitals (MO) and on the accuracy of the ordinary differential equation (ODE) integrator.