A program to calculate Crystal Orbital Overlap Population (COOP) [1] for CRYSTAL program. It can also calculate BCOOP (Balanced COOP) [2]. The program reads in coefficients of crystal orbitals and overlap matrices obtained from the periodic calculations by the CRYSTAL98/03 program.
Written by Yang Wang
Department of Chemistry,Beijing Normal University
Nov. 12th-13th, 2004
Usage:
COOP [-v] [-t] [-r] control-file-name
-v verbose
-t generate control file template
-r reserve temporary files
A control file is needed to specify the input and output files, type of calculation, indices of basis functions or atoms, energy range, and the maximum number of neighboring cells to be taken into account. An example of the control file can be found in file "coop.con".
References:
[1] T. Hughbanks and R. Hoffmann, J. Am. Chem. Soc. 105, 3528 (1983).
[2] A. Grechnev, R. Ahuja and O. Eriksson, J. Phys.: Condens. Matter 15, 7751 (2003).
Features
- Calculate Crystal Orbital Overlap Population (COOP)
- Calculate BCOOP (Balanced COOP)
- Calculate density of states (DOS)
Project Samples
