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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
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10.1063/1.4795094
/content/aip/journal/jcp/138/12/10.1063/1.4795094
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4795094
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Table I.

Comparison of the BO energy convergence between this work and the best previous calculations for the considered Π states of the H2 molecule at selected internuclear distances (R). Energies are in Eh.

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/content/aip/journal/jcp/138/12/10.1063/1.4795094
2013-03-22
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Analytical energy gradient used in variational Born-Oppenheimer calculations with all-electron explicitly correlated Gaussian functions for molecules containing one π electron
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/12/10.1063/1.4795094
10.1063/1.4795094
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