Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron-Reference-Cited by-同舟云学术

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Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron

Published:2013-03-28 Issue:12 Volume:138 Page:124101
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Tung Wei-Cheng,Pavanello Michele,Sharkey Keeper L.,Kirnosov Nikita,Adamowicz Ludwik

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4795094

Reference20 articles.

1. The integral formulae for the variational solution of the molecular many-electron wave equation in terms of Gaussian functions with direct electronic correlation

2. The use of Gaussian (exponential quadratic) wave functions in molecular problems - I. General formulae for the evaluation of integrals

3. Advances in Chemical Physics

4. New more accurate calculations of the ground state potential energy surface of H3+

5. Accurate potential energy curves for HeH+ isotopologues

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Confined variational calculation of low-energy Ps- Li+ scattering;Physical Review A;2024-04-01

2. Infinite-order diagrammatic summation approach to the explicitly correlated congruent transformed Hamiltonian;Physical Review A;2014-03-21

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