SIG-JK

Serge Gorelsky || AOMix user registration | Publications | FAQ | AOMix | AOMix-CDA | ALP-Vibro | RedS | SWizard | SIG-JK | U2WIN
SIG-JK

The SIG-JK program reads the configuration interaction (CI) matrix of single-electron excitations and produces tables of relevant molecular Coulomb and exchange integrals, J(d,a) and K(d,a) respectively (see Canadian J. of Analytical Sciences and Spectroscopy 2003, 48 (1), 93-105 [PDF file] and Structure & Bonding 2003, 107, 77-114 [PDF file] for more information).

An example of the data generated by the SIG-JK program:

sig-jk.txt: the Coulomb and exchange integrals for a set of the HOMO-x->LUMO+y electron excitations,
sig-jk-CI-matrix.txt: the configuration interaction (CI) matrix for a set of the HOMO-x->LUMO+y electron excitations

(these two files show the analysis of the low-energy part of the electronic spectrum of the [Ru(bqdi)(bpy)₂]²⁺ complex).

OS: Windows 98/2000/ME/NT/XP.

Program limitations:

SIG-JK can currently process only HyperChem 4.x-7.x output files (use Quantum Print Level = 8).
The ground-state wavefunctions are limited to closed-shell singlets.
The J and K integrals can not be obtained for electronic excitations between degenerate molecular orbitals (such as e->e, t_2g->t_2g, etc.).

How to run the program:

To process a HyperChem output file (for example, hyperchem.log), execute the following line in a commant prompt:

SIG-JK.exe hyperchem.log


	How to get a copy of the SIG-JK program:

The SIG-JK program is distributed as part of the AOMix site license. If you would like to obtain the program, please follow the instructions.