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Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections.
- Source :
-
Journal of Chemical Physics . 4/15/2003, Vol. 118 Issue 15, p6741. 10p. 1 Diagram, 5 Charts, 1 Graph. - Publication Year :
- 2003
-
Abstract
- Analytic expressions are derived for the evaluation of derivatives of the total molecular energy with respect to external parameters (nuclear coordinates, external electric fields, etc.) within the relativistic regular approximation. The presented formalism employs the spectral resolution of the identity avoiding, however, the explicit use of an auxiliary basis set in the calculation of the matrix elements of the regular relativistic Hamiltonian. The final formulas for the total energy and energy derivatives are presented in matrix form suitable for implementation into standard quantum chemical packages. Results of benchmark calculations for gold containing diatomic molecules and for xenone hexafluoride performed at the Hartree-Fock and various correlation corrected levels of theory are presented and discussed. [ABSTRACT FROM AUTHOR]
- Subjects :
- *ANALYTIC functions
*FORCE & energy
*MOLECULES
*HAMILTONIAN systems
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 118
- Issue :
- 15
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 9412225
- Full Text :
- https://doi.org/10.1063/1.1561046