Programs in Physics & Physical Chemistry
|[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.|
|Operating system: VM/XA SP2.1.|
|RAM: 3072K words|
|Keywords: Molecular physics, Charge transfer, Analysis of, The wave function, Configuration analysis, Reaction mechanisms.|
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.
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 . The coefficients thus obtained, together with the overlap matrix involving the MOs of the fragments, allow the wave function of a two-fragment  or a three-fragment  composed system to be interpreted in terms of the electronic configurations of the reactants.
The IBM-3090 CPU time required is on the order of a few minutes.
|||J.P. Lowe, J.Am.Chem.Soc. 93,301(1971); 94,60(1972); 94,3718(1972).|
|||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).|
|||M.I.Menendez, J.A.Sordo and T.L.Sordo, J.Phys.Chem. 96,1185(1992).|
|Disclaimer | ScienceDirect | CPC Journal | CPC | QUB|