(Q47251627)

12 January 2018

title

The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations (English)

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12 January 2018

author

Hans-Joachim Werner

series ordinal

1

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author name string

Mihály Kállay

series ordinal

2

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Jürgen Gauss

series ordinal

3

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language of work or name

English

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publication date

1 January 2008

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12 January 2018

Journal of Chemical Physics

published in

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volume

128

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issue

3

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12 January 2018

page(s)

034305

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12 January 2018

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

cites work

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A fifth-order perturbation comparison of electron correlation theories

21 January 2018

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Approximate treatment of higher excitations in coupled-cluster theory.

21 January 2018

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Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory.

21 January 2018

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Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

21 January 2018

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An efficient internally contracted multiconfiguration–reference configuration interaction method

21 January 2018

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An efficient method for the evaluation of coupling coefficients in configuration interaction calculations

21 January 2018

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A second order multiconfiguration SCF procedure with optimum convergence

21 January 2018

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An efficient second-order MC SCF method for long configuration expansions

21 January 2018

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Breakdown of the Born-Oppenheimer Approximation in the F+ o-D2 -> DF + D Reaction

21 January 2018

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A high‐barrier potential energy surface for F+H2→HF+H

21 January 2018

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An improved calculation of the transition state for the F + H2 reaction

21 January 2018

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A new semi-empirical method of correcting large-scale configuration interaction calculations for incomplete dynamic correlation of electrons

21 January 2018

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Use of scaled external correlation, a double many‐body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

21 January 2018

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Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions

21 January 2018

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The effect of higher than double excitations on the F+H2→FH+H barrier

21 January 2018

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Time-dependent quantum simulations of FH2− photoelectron spectra on new ab initio potential energy surfaces for the anionic and the neutral species

21 January 2018

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Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.2822905

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12 January 2018

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12 January 2018