Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

Michael C. Bowman; Gary E. Douberly; Henry F. Schaefer

doi:10.1039/c9cp01643k

Convergent energies and anharmonic vibrational spectra of Ca2H2 and Ca2H4 constitutional isomers

Physical Chemistry Chemical Physics ◽

10.1039/c9cp01643k ◽

2019 ◽

Vol 21 (21) ◽

pp. 10914-10922 ◽

Cited By ~ 1

Author(s):

Michael C. Bowman ◽

Gary E. Douberly ◽

Henry F. Schaefer

Keyword(s):

Electronic Structure ◽

Vibrational Spectra ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure

Three constitutional isomers of both Ca2H2 and Ca2H4 have been characterized with molecular electronic structure theory.

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A rigorous and optimized strategy for the evaluation of the Boys function kernel in molecular electronic structure theory

Journal of Computational Chemistry ◽

10.1002/jcc.23935 ◽

2015 ◽

Vol 36 (18) ◽

pp. 1390-1398 ◽

Cited By ~ 5

Author(s):

Alexander K. H. Weiss ◽

Christian Ochsenfeld

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Boys Function

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On the use of many-body perturbation theory and quantum-electrodynamics in molecular electronic structure theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00477-8 ◽

2001 ◽

Vol 547 (1-3) ◽

pp. 279-291 ◽

Cited By ~ 12

Author(s):

S. Wilson

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Quantum Electrodynamics ◽

Electronic Structure Theory ◽

Structure Theory ◽

Many Body ◽

Molecular Electronic ◽

Many Body Perturbation Theory ◽

Molecular Electronic Structure

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Basis set construction for molecular electronic structure theory: Natural orbital and Gauss–Slater basis for smooth pseudopotentials

The Journal of Chemical Physics ◽

10.1063/1.3551512 ◽

2011 ◽

Vol 134 (6) ◽

pp. 064104 ◽

Cited By ~ 13

Author(s):

F. R. Petruzielo ◽

Julien Toulouse ◽

C. J. Umrigar

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Basis Set ◽

Structure Theory ◽

Natural Orbital ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Slater Basis

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Quantum Chemistry: The Development ofab initioMethods in Molecular Electronic Structure Theory

Physics Bulletin ◽

10.1088/0031-9112/36/9/034 ◽

1985 ◽

Vol 36 (9) ◽

pp. 392-392 ◽

Cited By ~ 1

Author(s):

S Wilson

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure

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Algebraic connectivity analysis in molecular electronic structure theory I: coulomb potential, tensor connectivity,ε-approximation

Molecular Physics ◽

10.1080/00268976.2012.663509 ◽

2012 ◽

Vol 110 (14) ◽

pp. 1469-1492 ◽

Cited By ~ 7

Author(s):

Dmitry I. Lyakh

Keyword(s):

Electronic Structure ◽

Coulomb Potential ◽

Electronic Structure Theory ◽

Structure Theory ◽

Algebraic Connectivity ◽

Connectivity Analysis ◽

Molecular Electronic ◽

Molecular Electronic Structure ◽

Potential Tensor

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Book Review: A New Dimension to Quantum Chemistry. Analytic Derivative Methods in Ab-Initio Molecular Electronic Structure Theory. By Y. Yamaguchi, Y. Osamura, J. D. Goddard and H. F. Schaefer

Angewandte Chemie International Edition in English ◽

10.1002/anie.199603461 ◽

1996 ◽

Vol 35 (3) ◽

pp. 346-347

Author(s):

Wolfram Koch

Keyword(s):

Electronic Structure ◽

Quantum Chemistry ◽

Ab Initio ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure

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Molecular Electronic Structure Theory: 1972-1975

Annual Review of Physical Chemistry ◽

10.1146/annurev.pc.27.100176.001401 ◽

1976 ◽

Vol 27 (1) ◽

pp. 261-290 ◽

Cited By ~ 47

Author(s):

H F Schaefer

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure

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Algebraic connectivity analysis in molecular electronic structure theory II: total exponential formulation of second-quantised correlated methods

Molecular Physics ◽

10.1080/00268976.2013.807946 ◽

2013 ◽

Vol 112 (2) ◽

pp. 213-260 ◽

Cited By ~ 8

Author(s):

Dmitry I. Lyakh ◽

Rodney J. Bartlett

Keyword(s):

Electronic Structure ◽

Electronic Structure Theory ◽

Structure Theory ◽

Algebraic Connectivity ◽

Connectivity Analysis ◽

Molecular Electronic ◽

Molecular Electronic Structure

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Theoretical Study of Glass Systems using Molecular Electronic Structure Theory. 2. Structure and Spectroscopy of the B2O3Glass

The Journal of Physical Chemistry A ◽

10.1021/jp711332k ◽

2008 ◽

Vol 112 (34) ◽

pp. 7881-7886 ◽

Cited By ~ 3

Author(s):

D. G. Liakos ◽

E. D. Simandiras

Keyword(s):

Electronic Structure ◽

Theoretical Study ◽

Electronic Structure Theory ◽

Structure Theory ◽

Molecular Electronic ◽

Molecular Electronic Structure

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Accurate molecular integrals and energies using combined plane wave and Gaussian basis sets in molecular electronic structure theory

The Journal of Chemical Physics ◽

10.1063/1.1467901 ◽

2002 ◽

Vol 116 (18) ◽

pp. 7795-7805 ◽

Cited By ~ 59

Author(s):

László Füsti-Molnar ◽

Peter Pulay

Keyword(s):

Electronic Structure ◽

Plane Wave ◽

Electronic Structure Theory ◽

Basis Sets ◽

Structure Theory ◽

Molecular Electronic ◽

Gaussian Basis Sets ◽

Molecular Integrals ◽

Molecular Electronic Structure

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