Abstract
We develop a surface walking procedure based on a restricted-step algorithm combined with the Newton-Raphson method for MCSCF potential energy surfaces. We discuss some of the details of the algorithm including how to optimally use it to obtain a first-order estimate of the MCSCF wave function at a new point. We apply the algorithm to the problems of the rotation barrier and dissociation in H2O2 (minimum basis set) and the dissociation in NH3 (double zeta plus polarization basis).
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© 1986 D. Reidel Publishing Company
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Yeager, D.L., Jensen, H.J.A., Jørgensen, P., Helgaker, T.U. (1986). Walking on MCSCF Potential Energy Surfaces: Application to H2O2 and NH3 . In: Jørgensen, P., Simons, J. (eds) Geometrical Derivatives of Energy Surfaces and Molecular Properties. NATO ASI Series, vol 166. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4584-5_18
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DOI: https://doi.org/10.1007/978-94-009-4584-5_18
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-8537-3
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