Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
Second-order multiconfigurational self-consistent field (MCSCF) calculation has been programmed on the basis of CNDO/INDO molecular orbital bases, in which the configuration space employed is restricted within pair-excitations. Test calculations have been carried out for 17 small molecules. All the MCSCF ground states of these molecules have been successfully converged to their respective optimal states by employing a simple weighting scheme. This procedure provides a great savings in computer time. The MCSCF calculation on azetidine required only 27 min on a HITAC M-680H. The MCSCF energies of HF, F2, and BH show improved behaviors up to large atomic distances (∼7au).
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