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Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach
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10.1063/1.3611054
/content/aip/journal/jcp/135/5/10.1063/1.3611054
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/5/10.1063/1.3611054

Figures

Image of FIG. 1.
FIG. 1.

Proton nuclear density calculated along the He–He axis in the [He–H–He]+ system. The results are provided for the NEO-HF (black solid line), FGH (red solid line), and NEO-XCHF2 (dotted lines) methods, where N gem is the number of GTG functions used in the NEO-XCHF2 calculations, which included only the zeroth-order terms in the expansion of the problematic kinetic energy terms. Each one-dimensional slice of proton density is normalized to unity, and the origin corresponds to the midpoint between the two He nuclei.

Tables

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Table I.

Optimized exponents (a.u.) of the single 1s nuclear basis function for the X+[H] model systema using the NEO-XCHF and NEO-XCHF2 methods.

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Table II.

Geminal parameters (a.u.) for the NEO-XCHF2 GTG functions optimized variationally using the indirect procedure described in the text for the X+[H] model system.

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Table III.

Optimized exponents (a.u.) of the single 1s nuclear basis function for the X+[H] model systema using the NEO-XCHF method and two implementations of the NEO-XCHF2 method.

Generic image for table
Table IV.

Optimized exponents (a.u.) of the single 1s nuclear basis function for the HeH+ systema using the NEO-XCHF and NEO-XCHF2 methods.

Generic image for table
Table V.

Vibrational frequencies (cm−1) of stretching motion along the He–He axis for protium in [He–H–He]+, deuterium in [He–D–He]+, and tritium in [He–T–He]+.a

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/content/aip/journal/jcp/135/5/10.1063/1.3611054
2011-08-03
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Alternative wavefunction ansatz for including explicit electron-proton correlation in the nuclear-electronic orbital approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/5/10.1063/1.3611054
10.1063/1.3611054
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