Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities

2020 ◽  
Vol 124 (40) ◽  
pp. 8346-8358
Author(s):  
Robin Grotjahn ◽  
Gregor J. Lauter ◽  
Matthias Haasler ◽  
Martin Kaupp
Keyword(s):  
Dipole Moments ◽  
Electric Properties ◽  
Hybrid Functionals ◽  
Dynamic Polarizabilities

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

1988 ◽  
Vol 53 (9) ◽  
pp. 1995-2016 ◽  
Author(s):  
Andrzej J. Sadlej
Keyword(s):  
Intermolecular Interactions ◽  
Dipole Moments ◽  
Electric Properties ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Molecular Dipole ◽  
Large Molecules ◽  
Polarized Basis Sets ◽  
High Level

The basis set polarization approach is applied to the generation of medium-size polarized GTO/CGTO basis sets for accurate calculations of molecular dipole moments and polarizabilities. The polarized basis sets determined in this paper for H and C through F are employed in SCF HF and MBPT calculations of dipole moments and polarizabilities of FH, H2O, NH3, and CH4. The excellent results obtained at both the SCF HF and MBPT(4) levels of approximation indicate that the present basis sets can be employed for the accurate high-level correlated studies of relatively large molecules The use of those basis sets in calculations of intermolecular interactions is also discussed.

Dipole moments and tautomeric equilibria of some aroylacetanilides

1981 ◽  
Vol 78 ◽  
pp. 155-159 ◽  
Author(s):  
Magdi M. Naoum ◽  
Hakim G. Shinouda ◽  
Ahmed S. Shawali ◽  
Hanna A. Rizk
Keyword(s):  
Dipole Moments ◽  
Tautomeric Equilibria

Electric Properties of Liquid Metals and Semiconductors

1972 ◽  
Vol 106 (3) ◽  
pp. 393 ◽  
Author(s):  
V.A. Alekseev ◽  
Aleksandr A. Andreev ◽  
V.Ya. Prokhorenko
Keyword(s):  
Liquid Metals ◽  
Electric Properties
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