### Abstract

Equations providing the first and second derivatives of a configuration interaction (CI) energy with respect to an external parameter are provided. We assume no restriction on the form of the CI expansion built from molecular orbitals obtained in a multiconfiguration Hartree-Fock (MCHF) calculation. Also, the coupled perturbed multiconfiguration Hartree-Fock formalism is presented for a general MCHF wave function and provides the first order and second order changes of the molecular orbital expansion coefficients with respect to an external parameter.

Original language | English |
---|---|

Pages (from-to) | 5758-5765 |

Number of pages | 8 |

Journal | Journal of Chemical Physics |

Volume | 74 |

Issue number | 10 |

Publication status | Published - 1981 |

### Fingerprint

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

*Journal of Chemical Physics*,

*74*(10), 5758-5765.

**Energy derivatives for configuration interaction wave functions.** / Dupuis, Michel.

Research output: Contribution to journal › Article

*Journal of Chemical Physics*, vol. 74, no. 10, pp. 5758-5765.

}

TY - JOUR

T1 - Energy derivatives for configuration interaction wave functions

AU - Dupuis, Michel

PY - 1981

Y1 - 1981

N2 - Equations providing the first and second derivatives of a configuration interaction (CI) energy with respect to an external parameter are provided. We assume no restriction on the form of the CI expansion built from molecular orbitals obtained in a multiconfiguration Hartree-Fock (MCHF) calculation. Also, the coupled perturbed multiconfiguration Hartree-Fock formalism is presented for a general MCHF wave function and provides the first order and second order changes of the molecular orbital expansion coefficients with respect to an external parameter.

AB - Equations providing the first and second derivatives of a configuration interaction (CI) energy with respect to an external parameter are provided. We assume no restriction on the form of the CI expansion built from molecular orbitals obtained in a multiconfiguration Hartree-Fock (MCHF) calculation. Also, the coupled perturbed multiconfiguration Hartree-Fock formalism is presented for a general MCHF wave function and provides the first order and second order changes of the molecular orbital expansion coefficients with respect to an external parameter.

UR - http://www.scopus.com/inward/record.url?scp=0041600405&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0041600405&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0041600405

VL - 74

SP - 5758

EP - 5765

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 10

ER -