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QCMP034. CNDOIPC: Program for the Calculation of
Electronic Spectra of Molecules
by J. Del Bene and H. H. JaffO(e,½),
Department of Chemistry, University of
Cincinnati, Cincinnati, Ohio 45221
Converted by P. C. Mishra and Anil Kumar, Department of Physics, Banaras Hindu University, Varanasi 221005, India This program is an IBM-PC version of QCPE 174. It can treat electronic spectra of molecules up to the size of 31 centres, 100 orbitals and 80 IC states1,2. In its present form, the program is quite convenient to use. Input is given in the form of a formatted sequential file, while the output is stored in another file of the same type. Movements of commands in the program during execution are shown on the monitor. If the desired convergence is not achieved in a specified number of interations, this fact, as well as the difference between the last two values of the convergence criterion, will be reported on the monitor. At this stage, the user can, if he desires, ask for more iterations without terminating the execution; further, it can be done any number of times. This gives the user an opportunity to check if convergence will occur smoothly or whether oscillations are involved. This conversion of CNDOIPC will run on an IBM-PC or compatible system equipped with 640 Kb memory and coprocessor. __________ References: 1 J. Del Bene and H. H. Jaffé, J. Chem. Phys., 48, 1807 (1968). 2 G. Klopman and R. C. Evans in Semi- Empirical Methods of Electronic Structure Calculation: Ed. G. A. Segal, Vol. 7 (Plenum Press: New York), p. 29. __________ FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 1657 |