|
QCMP064. CNDUPC:Computation of Electronic
Spectra Using the SCF-CNDO-CI Method
by H. Baumann, Laboratorium fO(u,¼)r
Organische Chemie der EidgenO(o,¼)ssische
Technische Hochschule,
UniversitO(a,¼)tstrasse16, CH-8092
ZO(u,¼)rich, Switzerland
Converted and partially modified by Anil
Kumar and P. C. Mishra, Department of
Physics, Banaras Hindu University, Varanasi
221005, India
The CNDUV99 program (QCPE 333), which is
based on the SCF-CNDO-CI method1,2, has been
converted and partially modified for use on
the IBM-PC and compatible computer systems.
The program can handle up to 50 atoms, 99
valence orbitals and 99 singly excited
configurations in the CI calculation. The
number of electronic configurations can be
varied by choosing a suitable maximum cutoff
energy. In the present version, the program
treats only singly excited configurations.
The input is read from a formatted sequential
file, and the output is stored in another
file of the same type. The progress of the
computation is displayed on the monitor. The
program runs appreciably faster than program
QCMP0343 which performs a similar calculation
on a machine having a numeric coprocessor.
_________
References:
1. J. A. Pople and G. A. Segal, J. Chem.
Phys., 44, 3289 (1966).
2. J. Del Bene and H. H. JaffO(e,½), J.
Chem. Phys., 48, 1807 (1968).
3. P. C. Mishra and A. Kumar, QCPE
Bulletin, 7, 137 (1987).
_________
FORTRAN (Microsoft)
Lines of Code: 1399
|
