### Abstract

A new explicitly correlated basis set suitable for nonadiabatic energy calculation on small diatomic molecules is presented. The basis functions consist of correlated Gaussians multiplied by powers of the internuclear distance, N-body formulas for Hamiltonian matrix elements and energy gradient components are derived and presented along with a discussion of the nonadiabatic Hamiltonian and symmetry considerations. A sample calculation is presented for the ground state energy of the benchmark system H^ in which rapid convergence to near exact results was observed.

Original language | English (US) |
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Pages (from-to) | 7166-7175 |

Number of pages | 10 |

Journal | The Journal of Chemical Physics |

Volume | 110 |

Issue number | 15 |

State | Published - Apr 15 1999 |

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### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*The Journal of Chemical Physics*,

*110*(15), 7166-7175.

**A correlated basis set for nonadiabatic energy calculations on diatomic molecules.** / Kinghorn, Donald B.; Adamowicz, Ludwik.

Research output: Contribution to journal › Article

*The Journal of Chemical Physics*, vol. 110, no. 15, pp. 7166-7175.

}

TY - JOUR

T1 - A correlated basis set for nonadiabatic energy calculations on diatomic molecules

AU - Kinghorn, Donald B.

AU - Adamowicz, Ludwik

PY - 1999/4/15

Y1 - 1999/4/15

N2 - A new explicitly correlated basis set suitable for nonadiabatic energy calculation on small diatomic molecules is presented. The basis functions consist of correlated Gaussians multiplied by powers of the internuclear distance, N-body formulas for Hamiltonian matrix elements and energy gradient components are derived and presented along with a discussion of the nonadiabatic Hamiltonian and symmetry considerations. A sample calculation is presented for the ground state energy of the benchmark system H^ in which rapid convergence to near exact results was observed.

AB - A new explicitly correlated basis set suitable for nonadiabatic energy calculation on small diatomic molecules is presented. The basis functions consist of correlated Gaussians multiplied by powers of the internuclear distance, N-body formulas for Hamiltonian matrix elements and energy gradient components are derived and presented along with a discussion of the nonadiabatic Hamiltonian and symmetry considerations. A sample calculation is presented for the ground state energy of the benchmark system H^ in which rapid convergence to near exact results was observed.

UR - http://www.scopus.com/inward/record.url?scp=0000982670&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0000982670&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0000982670

VL - 110

SP - 7166

EP - 7175

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 15

ER -