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200. DEWARPI: SCF-LCAO-MO Calculations by Dewar's Pi-
Electron Method
by N. Colin Baird, Department of Chemistry, University of Western Ontario, London, Ontario, Canada This program calculates bond distances, pi and sigma bonding energies, heats of formation, electron densities, etc. for both ground and excited states of organic molecules and ions by the pi-electron method of Dewar et al. FORTRAN IV Lines of Code: 562 Recommended Citation: N. C. Baird, QCPE 11, 200 (1971). |