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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 |