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 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Energy derivatives for configuration interaction wave functions. / Dupuis, Michel.
In: Journal of Chemical Physics, Vol. 74, No. 10, 1981, p. 5758-5765.Research output: Contribution to journal › Article
}
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.
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UR - http://www.scopus.com/inward/citedby.url?scp=0041600405&partnerID=8YFLogxK
M3 - Article
VL - 74
SP - 5758
EP - 5765
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 10
ER -