Abstract
This article summarizes the detailed equations for the time‐dependent Hartree–Fock treatment of nonlinear properties for perturbations made up of a static electric field and an oscillating field. Explicit expressions for all nonlinear processes up to third order are obtained in terms of the density matrices at the same order. For processes at second and third order in perturbation, expressions in terms of lower order quantities are also obtained by applying the (2n + 1) theorem of perturbation theory. The corresponding computer implementation in the HONDO program is described.
| Original language | English |
|---|---|
| Pages (from-to) | 487-504 |
| Number of pages | 18 |
| Journal | Journal of Computational Chemistry |
| Volume | 12 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1991 |
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ASJC Scopus subject areas
- Chemistry(all)
- Computational Mathematics
Cite this
Frequency dependent nonlinear optical properties of molecules : Formulation and implementation in the HONDO program. / Karna, S. P.; Dupuis, Michel.
In: Journal of Computational Chemistry, Vol. 12, No. 4, 1991, p. 487-504.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Frequency dependent nonlinear optical properties of molecules
T2 - Formulation and implementation in the HONDO program
AU - Karna, S. P.
AU - Dupuis, Michel
PY - 1991
Y1 - 1991
N2 - This article summarizes the detailed equations for the time‐dependent Hartree–Fock treatment of nonlinear properties for perturbations made up of a static electric field and an oscillating field. Explicit expressions for all nonlinear processes up to third order are obtained in terms of the density matrices at the same order. For processes at second and third order in perturbation, expressions in terms of lower order quantities are also obtained by applying the (2n + 1) theorem of perturbation theory. The corresponding computer implementation in the HONDO program is described.
AB - This article summarizes the detailed equations for the time‐dependent Hartree–Fock treatment of nonlinear properties for perturbations made up of a static electric field and an oscillating field. Explicit expressions for all nonlinear processes up to third order are obtained in terms of the density matrices at the same order. For processes at second and third order in perturbation, expressions in terms of lower order quantities are also obtained by applying the (2n + 1) theorem of perturbation theory. The corresponding computer implementation in the HONDO program is described.
UR - http://www.scopus.com/inward/record.url?scp=84986439503&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84986439503&partnerID=8YFLogxK
U2 - 10.1002/jcc.540120409
DO - 10.1002/jcc.540120409
M3 - Article
VL - 12
SP - 487
EP - 504
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
SN - 0192-8651
IS - 4
ER -