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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 80, 1993 - Issue 2
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Research note

Can the ground state energy of H+2 be obtained to sub-microhartree accuracy with a basis set of s-type Gaussian functions?

S. Wilson Rutherford Appleton Laboratory, Chilton, Oxfordshire, OX11 0QX, UK
&
D. Moncrieff Supercomputer Computation Research Institute, Florida State University, Tallahassee, Florida, 32306, USA
Pages 461-467 | Received 22 Feb 1993, Accepted 11 Mar 1993, Published online: 26 Oct 2007

Citations (29)

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Read on this site (3)

V.N. Glushkov & S. Wilson. (2014) On the Coulson–Fischer wave function for the X 1A′ H+3 molecular ion: parametrisation using distributed Gaussian basis sets. Molecular Physics 112:7, pages 904-918.
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D. Moncrieff & S. Wilson. (1995) Distributed Gaussian basis sets: description of the Hartree-Fock ground state energies of N2, CO and BF using s- and p-type Gaussian functions. Molecular Physics 85:1, pages 103-120.
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D. Moncrieff & S. Wilson. (1994) Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. Molecular Physics 82:3, pages 523-530.
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Articles from other publishers (26)

V. N. Glushkov. (2021) Possibilities of Distributive Gaussian sp-Functions for Calculating the Correlation Energy of Molecules in the Ground and Excited States. Optics and Spectroscopy 129:2, pages 163-169.
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Eva Perlt, Marc Brüssel & Barbara Kirchner. (2014) Floating orbital molecular dynamics simulations. Physical Chemistry Chemical Physics 16:15, pages 6997.
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V N Glushkov, J Kobus & S Wilson. (2008) Distributed Gaussian basis sets: a comparison with finite difference Hartree–Fock calculations for potential energy curves of H 2 , LiH and BH . Journal of Physics B: Atomic, Molecular and Optical Physics 41:20, pages 205102.
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V. N. Glushkov & O. S. Belkina. (2007) On the modeling of molecular distributed basis sets from spherical Gaussian functions. Optics and Spectroscopy 102:2, pages 200-207.
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V. N. Glushkov & S. Wilson. (2007) Distributed basis sets of s-type Gaussian functions for simple diatomics: Anharmonic-model distribution. International Journal of Quantum Chemistry 107:14, pages 2632-2642.
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V. N. Glushkov. (2006) Optimum basis sets of spherical Gaussian functions and their structure for high-precision calculations of the energies of molecules in the Hartree-Fock approximation. Optics and Spectroscopy 100:6, pages 807-817.
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J. Makarewicz & V. N. Glushkov. (2005) Efficient generation of distributed spherical Gaussian basis sets for molecules. International Journal of Quantum Chemistry 102:4, pages 353-367.
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H. M. Quiney, V. N. Glushkov & S. Wilson. (2004) The Dirac equation in the algebraic approximation. IX. Matrix Dirac-Hartree-Fock calculations for the HeH and BeH ground states using distributed Gaussian basis sets. International Journal of Quantum Chemistry 99:6, pages 950-962.
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V. N. Glushkov & S. Wilson. (2004) Distributed Gaussian basis sets: Variationally optimizeds-type sets for the open-shell systems HeH and BeH. International Journal of Quantum Chemistry 99:6, pages 903-913.
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V. N. Glushkov. (2002) An eigenvalue problem with limitations in a finite movable basis. Optics and Spectroscopy 93:1, pages 11-18.
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V. N. Glushkov & S. Wilson. (2002) Distributed Gaussian basis sets: Variationally optimizeds-type sets for H2, LiH, and BH. International Journal of Quantum Chemistry 89:4, pages 237-247.
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H. M. Quiney, V. N. Glushkov & S. Wilson. (2002) The Dirac equation in the algebraic approximation: VIII. Comparison of finite basis set and finite element molecular Dirac-Hartree-Fock calculations for the H2, LiH, and BH ground states. International Journal of Quantum Chemistry 89:4, pages 227-236.
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H.M. Quiney, V.N. Glushkov & S. Wilson. 2001. New Perspectives in Quantum Systems in Chemistry and Physics, Part 1. New Perspectives in Quantum Systems in Chemistry and Physics, Part 1 241 259 .
V.N. Glushkov & S. Wilson. 2001. New Perspectives in Quantum Systems in Chemistry and Physics, Part 1. New Perspectives in Quantum Systems in Chemistry and Physics, Part 1 123 143 .
S. Wilson. (1999) Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules. International Journal of Quantum Chemistry 74:5, pages 547-552.
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J. A. Kempe & S. P. Goldman. (1998) Accurate modified configuration interaction single-centered calculations for H2+. The Journal of Chemical Physics 108:18, pages 7679-7683.
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D. Moncrieff & S. Wilson. 1998. 157 172 .
S. Wilson & D. Moncrieff. 1997. 47 63 .
S. Wilson. 1997. Problem Solving in Computational Molecular Science. Problem Solving in Computational Molecular Science 185 213 .
S. Wilson. 1997. Problem Solving in Computational Molecular Science. Problem Solving in Computational Molecular Science 109 158 .
S. Wilson. (1996) Distributed basis sets ofs-type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one-electron polycentric linear molecular systems. International Journal of Quantum Chemistry 60:1, pages 47-57.
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S. Wilson. 1996. New Methods in Quantum Theory. New Methods in Quantum Theory 437 461 .
S. Wilson. (1995) Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. Part 2. The Gaussian cell model. Journal of Molecular Structure: THEOCHEM 357:1-2, pages 37-48.
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B.J. Ralston & S. Wilson. (1995) Distributed basis sets of s-type Gaussian functions in molecular electronic structure calculations. The Gaussian cell model revisted. Journal of Molecular Structure: THEOCHEM 341:1-3, pages 115-121.
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S Wilson. (1995) On the expansion of molecular wavefunctions in a Gaussian basis set. Journal of Physics B: Atomic, Molecular and Optical Physics 28:16, pages L495-L503.
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J Kobus, D Moncrieff & S Wilson. (1994) A comparison of finite basis set and finite difference methods for the ground state of the CS molecule. Journal of Physics B: Atomic, Molecular and Optical Physics 27:14, pages 2867-2875.
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