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Geometry optimizations in the zero order regular approximation for relativistic effects
Open accessAbstract
Analytical expressions are derived for the evaluation of energy gradients in the zeroth order regular approximation (ZORA) to the Dirac equation. The electrostatic shift approximation is used to avoid gauge dependence problems. Comparison is made to the quasirelativistic Pauli method, the limitations of which are highlighted. The structures and first metal-carbonyl bond dissociation energies for the transition metal complexes W(CO)6, Os(CO)5, and Pt(CO)4 are calculated, and basis set effects are investigated.
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Cited by
te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., & Ziegler, T. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1056 · Cited by 10,152
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Liu, Z., Zou, H., Zhao, Z., Zhang, P., Shan, G.-G., Kwok, R. T. K., Lam, J. W. Y., Zheng, L., & Tang, B. Z. (2019) · ACS Nano · doi:10.1021/acsnano.9b04430 · Cited by 260
A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes
Phan, H., Hrudka, J. J., Igimbayeva, D., Lawson Daku, L. M., & Shatruk, M. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b02098 · Cited by 111
Han, H., & Kim, E.-G. (2019) · Chemistry of Materials · doi:10.1021/acs.chemmater.9b01364 · Cited by 17
Metadata
- Authors
- van Lenthe, E., Ehlers, A., & Baerends, E.-J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1999-05-08
- Volume
- 110
- Issue
- 18
- Pages
- 8943-8953
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2108446403
- Cited by
- 2,443
- References
- 0
- FWCI
- 14.59
- Type
- journal article
- Language
- en
- Open access
- bronze
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- van Lenthe, E., Ehlers, A., & Baerends, E.-J. (1999). Geometry optimizations in the zero order regular approximation for relativistic effects. The Journal of Chemical Physics. https://doi.org/10.1063/1.478813
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