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Analytic high-order Douglas-Kroll-Hess electric field gradients
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10.1063/1.2761880
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Affiliations:
1 Laboratorium für Physikalische Chemie, ETH Zurich, Hönggerberg Campus, Wolfgang-Pauli Strasse 10, CH-8093 Zurich, Switzerland
2 Dipartimento di Chimica Inorganica e Analitica, Università di Palermo, Vialle delle Scienze, Parco d’Orleans II, 90128 Palermo, Italy
3 Department of Chemical Physics, Lund University, P.O. Box 124, 221 00 Lund, Sweden
4 Laboratorium für Physikalische Chemie, ETH Zurich, Hönggerberg Campus, Wolfgang-Pauli Strasse 10, CH-8093 Zurich, Switzerland
a) Author to whom correspondence should be addressed.
b) Electronic mail: roland.lindh@chemphys.lu.se
c) Electronic mail: markus.reiher@phys.chem.ethz.ch
J. Chem. Phys. 127, 074105 (2007)
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View: Tables

## Tables

Table I.

and exponents of the decontracted basis sets used in all nonrelativistic, DKH, and four-component calculations.

Table II.

, , and exponents of the decontracted basis sets used in all nonrelativistic, DKH, and four-component calculations.

Table III.

Electronic energy and the principal component of the diagonalized electric field gradient tensor in HF (in a.u.) calculated at the F nucleus.

Table IV.

Electronic energy and principal component of the diagonalized electric field gradient tensor in HCl (in a.u.) calculated at the Cl nucleus.

Table V.

Electronic energy and principal component of the diagonalized electric field gradient tensor in HBr (in a.u.) calculated at the Br nucleus.

Table VI.

Electronic energy and principal component of the diagonalized electric field gradient tensor in HI (in a.u.) calculated at the I nucleus.

Table VII.

Electronic energy and principal component of the diagonalized electric field gradient tensor in HAt (in a.u.) calculated at the At nucleus.

Table VIII.

Percental scalar-relativistic effect on and relative picture-change error as defined by Eq. (14).

Table IX.

Electronic energy and principal component of the diagonalized electric field gradient tensor in the halogen halide series (in a.u.) calculated with a DKH(2,2) and DKH(4,3) formalism at the halogen nucleus with standard ANO-RCC basis sets (Ref. 37). Relative differences (in %) to the DKH(2,2) and DKH(4,3) values obtained with large decontracted basis sets are given for comparison.

Table X.

Electronic energy and principal component of the diagonalized electric field gradient tensor in HI and HAt (in a.u.) calculated with the DKH(6,6) and DKH(5,4) protocols at the I and At nucleus, using different parametrization schemes. These schemes provide different sets of expansion coefficients given in Ref. 5. Note that the energy is classified by and hence either of sixth or fifth order. The fifth order is below the sixth order following the oscillatory convergence in Ref. 10.

Table XI.

Principal component of the diagonalized electric field gradient tensor in the hydrogen halides series HX (in a.u.) at the halogen nucleus compared to EFG values calculated by Neese et al. (Ref. 21), Malkin et al. (Ref. 20), and Visscher et al. (Ref. 30). Bond distances and basis sets are given for comparison. (FT)/(BT) refer to “forward transformation” and “back transformation,” respectively. The “basis” is the uncontracted basis set at the halogen atom and the bond distance (in bohrs) is denoted as . All four-component DHF and CCSD(T) [denoted as 4-c-CCSD(T)] calculations were performed with a Gaussian nuclear charge distribution, while the DKH(2,2) results were obtained with a point-charge nucleus model.

/content/aip/journal/jcp/127/7/10.1063/1.2761880
2007-08-20
2014-04-20

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