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] acnp_v1_0.gz(92 Kbytes)
Manuscript Title: ANACAL: a program to carry out a configurational analysis of the wave function of reactive systems.
Authors: R. Lopez, M.I. Menendez, D. Suarez, T.L. Sordo, J.A. Sordo
Program title: ANACAL
Catalogue identifier: ACNP_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 76(1993)235
Programming language: Fortran.
Computer: IBM-3090-120J.
Operating system: VM/XA SP2.1.
RAM: 3072K words
Keywords: Molecular physics, Charge transfer, Analysis of, The wave function, Configuration analysis, Reaction mechanisms.
Classification: 16.8.

Nature of problem:
Theoretical analysis of the wave function of a composed system in terms of the electronic configuration of the components. All the systems considered must be closed shells.

Solution method:
The MOs of a supersystem A-B (or A-B-C) are represented as linear combinations of the MOs of the fragments A, B (or A, B, and C) following Lowe's suggestion [1]. The coefficients thus obtained, together with the overlap matrix involving the MOs of the fragments, allow the wave function of a two-fragment [2] or a three-fragment [3] composed system to be interpreted in terms of the electronic configurations of the reactants.

Running time:
The IBM-3090 CPU time required is on the order of a few minutes.

References:
[1] J.P. Lowe, J.Am.Chem.Soc. 93,301(1971); 94,60(1972); 94,3718(1972).
[2] H. Fujimoto, S.Kato, S.Yamabe and K. Fukui, J.Chem.Phys. 60,572(1974); S.Kato, H.Fujimoto, S.Yamabe and K.Fukui, J.Am.Chem. Soc.96,2024(1974).
[3] M.I.Menendez, J.A.Sordo and T.L.Sordo, J.Phys.Chem. 96,1185(1992).