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Energy-optimized GTO basis sets for LCAO Calculations. A Gradient Approach

✍ Scribed by Knut Faegri Jr.; Jan Almlof

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
1016 KB
Volume
7
Category
Article
ISSN
0192-8651

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✦ Synopsis

The use of gradient techniques for the development of energy-optimized basis sets has been investigated. The region where the energy surface is approximately quadratic with a positive definite Hessian is found to be very small for large basis sets. However, scaled Newton-Raphson methods prove quite effective even when the starting point is outside this region. The analytic calculation of the Hessian is found to be most efficient in terms of computing time.

πŸ“œ SIMILAR VOLUMES

Basis set considerations for the calcula
Basis set considerations for the calculation of gradients in the lcao formalism
✍ Jan AlmlΓΆf; Trygve Helgaker πŸ“‚ Article πŸ“… 1981 πŸ› Elsevier Science 🌐 English βš– 287 KB

Compact expressons are derived for the analytical gradient with a general MC SCF L.CAO wavefunction. Cancellations among the terms involved are shown to have important computational aspects, and substantial reductions of computer time may be achreved with a properly chosen basis set.

Guidelines for development of basis sets
Guidelines for development of basis sets for the first-order intermolecular interaction energy calculations
✍ W. A. Sokalski; P. C. Hariharan; Joyce J. Kaufman πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 701 KB

General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order

Combined bond polarization function basi
Combined bond polarization function basis sets for accurate ab initio calculation of the dissociation energies of AHn molecules (A=LI to F)
✍ J. M. L. Martin; J. P. FranΓ§ois; R. Gijbels πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 992 KB

An alternative route toward developing basis sets for post-Hartree-Fock calculations, the hybrid bond polarization function method, is investigated. Two new basis sets, denoted 6-31G(d,p)+B and 6-31 + G(d,p)+B, are defined for the first-row hydrides. The dissociation energies of the first-row hydrid