Parallel coupled perturbed CASSCF equations and analytic CASSCF second derivatives

The lowest singlet and triplet potential energy surfaces of Al2H2 have been characterized using a full-valence complete active space self-consistent field (CASSCF) wavefunction. The CASSCF geometries of minima on the singlet potential energy surface are compared to those previously reported using de...

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Journal Title: Journal of Computational Chemistry Vol. 27; no. 3; pp. 352 - 362
Authors: Timothy Dudley, Ryan M. Olson, Michael W. Schmidt, Mark S. Gordon
Format: Article
Published: Feb 2006
Online Access: Full Text