Chemical Physics, volume 210, issue 3, pages 413-425
Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method
Publication type: Journal Article
Publication date: 1996-10-01
Physical and Theoretical Chemistry
General Physics and Astronomy
Abstract
The self-consistent scalar-relativistic linear combination of Gaussian-type orbitals density functional (LCGTO-DF) method has been extended to calculate analytical energy gradients. The method is based on the use of a unitary second order Douglas-Kroll-Hess (DKH) transformation for decoupling large and small components of the full four-component Dirac-Kohn-Sham equation. The approximate DKH transformation most common in molecular calculations has been implemented; this variant employs nuclear potential based projectors and it leaves the electron-electron interaction untransformed. Examples are provided for the geometry optimization of a series of heavy metal systems which feature a variety of metal-ligand bonds, like Au2, AuCl, AuH, Mo(CO)6 and W(CO)6 as well as the d10 complexes [Pd(PH3)2O2] and [Pt(PH3)2O2]. The calculated results, obtained with several gradient-corrected exchange-correlation potentials, compare very well with experimental data and they are of similar or even better accuracy than those of other high quality relativistic calculations reported so far.
Citations by journals
Citations by publishers
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35
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American Chemical Society (ACS)
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American Chemical Society (ACS)
32 publications, 26.02%
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Elsevier
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Elsevier
29 publications, 23.58%
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American Institute of Physics (AIP)
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American Institute of Physics (AIP)
20 publications, 16.26%
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Wiley
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Wiley
17 publications, 13.82%
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Royal Society of Chemistry (RSC)
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Royal Society of Chemistry (RSC)
8 publications, 6.5%
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Springer Nature
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Springer Nature
3 publications, 2.44%
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American Physical Society (APS)
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American Physical Society (APS)
2 publications, 1.63%
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The Chemical Society of Japan
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The Chemical Society of Japan
1 publication, 0.81%
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Society of Computer Chemistry, Japan"
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Society of Computer Chemistry, Japan", 1, 0.81%
Society of Computer Chemistry, Japan"
1 publication, 0.81%
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Taylor & Francis
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Taylor & Francis
1 publication, 0.81%
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Walter de Gruyter
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Walter de Gruyter
1 publication, 0.81%
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5
10
15
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25
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35
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Nasluzov V. A., Rösch N., Rösch N. Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method // Chemical Physics. 1996. Vol. 210. No. 3. pp. 413-425.
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Nasluzov V. A., Rösch N., Rösch N. Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method // Chemical Physics. 1996. Vol. 210. No. 3. pp. 413-425.
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TY - JOUR
DO - 10.1016/0301-0104(96)00137-1
UR - https://doi.org/10.1016%2F0301-0104%2896%2900137-1
TI - Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method
T2 - Chemical Physics
AU - Nasluzov, Vladimir A
AU - Rösch, Notker
AU - Rösch, Notker
PY - 1996
DA - 1996/10/01 00:00:00
PB - Elsevier
SP - 413-425
IS - 3
VL - 210
SN - 0301-0104
ER -
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@article{1996_Nasluzov,
author = {Vladimir A Nasluzov and Notker Rösch and Notker Rösch},
title = {Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method},
journal = {Chemical Physics},
year = {1996},
volume = {210},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016%2F0301-0104%2896%2900137-1},
number = {3},
pages = {413--425},
doi = {10.1016/0301-0104(96)00137-1}
}
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MLA
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Nasluzov, Vladimir A., et al. “Density functional based structure optimization for molecules containing heavy elements: analytical energy gradients for the Douglas-Kroll-Hess scalar relativistic approach to the LCGTO-DF method.” Chemical Physics, vol. 210, no. 3, Oct. 1996, pp. 413-425. https://doi.org/10.1016%2F0301-0104%2896%2900137-1.