DOI: 10.1063/1.453522. Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron [Penn]

Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron

10.1063/1.453522

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A distributed Gaussian basis set is employed to calculate the energy eigenvalues and eigenstates of an electron solvated in a molecular fluid. A combination of two techniques is proposed to optimize the basis functions. The first consists of treating the centers of the Gaussians as dynamical variables whose optimal distribution for a given solvent configuration is obtained by the technique of simulated annealing. In addition, the Gaussian basis functions are multiplied by Jastrow factors which suppress excessive overlap within the repulsive cores of the solvent molecules. The method is applied to a series of rigid solvent configurations sampled from a path integral Monte Carlo simulation of an electron solvated in ammonia. A careful comparison is made with averages derived from the path integral calculations. The two methods are found to agree within 10% for the ground state energy. From the sample of different solvent configurations the adiabatic fluctuation in the energy eigenvalues and the density of states is analyzed and compared to experimental data.

Bibliography

Sprik, M., & Klein, M. L. (1987). Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron. The Journal of Chemical Physics, 87(10), 5987â5999.

Authors 2

M. Sprik (first)
M. L. Klein (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 9:20 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 2:06 a.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 10:08 a.m.)
Issued	37 years, 9 months ago (Nov. 15, 1987)
Published	37 years, 9 months ago (Nov. 15, 1987)
Published Print	37 years, 9 months ago (Nov. 15, 1987)

Funders 0

None

BibTeX

@article{Sprik_1987, title={Optimization of a distributed Gaussian basis set using simulated annealing: Application to the solvated electron}, volume={87}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.453522}, DOI={10.1063/1.453522}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Sprik, M. and Klein, M. L.}, year={1987}, month=nov, pages={5987–5999} }

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