Accurate calculation of the intensity dependence of the refractive index using polarized basis sets

2012 ◽  
Vol 136 (2) ◽  
pp. 024302 ◽  
Author(s):  
Angelika Baranowska-Łączkowska ◽  
Krzysztof Z. Łączkowski ◽  
Berta Fernández
Keyword(s):  
Refractive Index ◽  
Basis Sets ◽  
Accurate Calculation ◽  
Intensity Dependence ◽  
Polarized Basis Sets

Accurate calculation of optically induced birefringences in chiral systems using efficient polarized basis sets

2018 ◽  
Vol 20 (47) ◽  
pp. 29717-29723
Author(s):  
Angelika Baranowska-Łączkowska ◽  
Berta Fernández
Keyword(s):  
Basis Sets ◽  
Chiral Molecules ◽  
Accurate Calculation ◽  
Molecular Parameters ◽  
Polarized Basis Sets ◽  
Chiral Systems ◽  
Optically Induced

The present project gives the first CCSD estimates of universal molecular parameters entering the expressions for various optically induced birefringences in chiral molecules.

Reduced–size polarized basis sets for calculations of molecular electric properties. III. Second–row atoms

2005 ◽  
Vol 113 (4) ◽  
pp. 238-247 ◽  
Author(s):  
Zuzana Benkova ◽  
Andrzej J. Sadlej ◽  
Roma E. Oakes ◽  
Steven E. J. Bell
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Polarized Basis Sets

Static Dipole Polarizability of N-Octane Calculated With MinPol Basis Sets

2006 ◽  
Vol 2 (3) ◽  
pp. 139-147
Author(s):  
George Maroulis
Keyword(s):  
Systematic Study ◽  
Experimental Results ◽  
Basis Sets ◽  
Dipole Polarizability ◽  
Polarized Basis Sets ◽  
Yield Values ◽  
The Mean

We present a systematic study of the dipole polarizability of n-octane. Our investigation relies on the recently proposed minimally polarized basis sets (MinPOL). It is shown that these small basis sets yield values for the mean and the anisotropy of the polarizability convincingly close to the available experimental results.

Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation

2004 ◽  
Vol 26 (2) ◽  
pp. 145-153 ◽  
Author(s):  
Zuzana Benkova ◽  
Andrzej J. Sadlej ◽  
Roma E. Oakes ◽  
Steven E. J. Bell
Keyword(s):  
Electric Properties ◽  
Basis Set ◽  
Basis Sets ◽  
Polarized Basis Sets

Standardized Medium-Size Basis Sets for Calculations of Molecular Electric Properties: Group IIIA

2003 ◽  
Vol 68 (2) ◽  
pp. 211-239 ◽  
Author(s):  
Ivan Černušák ◽  
Vladimir Kellö ◽  
Andrzej J. Sadlej
Keyword(s):  
Reference Data ◽  
Dipole Moments ◽  
Relativistic Effects ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Polarized Basis Sets ◽  
First Order ◽  
Atomic Dipole ◽  
High Level

The idea of what is called the basis set polarization method is reviewed and the available polarized basis sets are surveyed. Following the basis set polarization approach and certain empirical rules developed earlier, the first-order polarized basis sets for the Group IIIA elements are generated. These basis sets have been developed for both nonrelativistic and spin-averaged Douglas-Kroll relativistic calculations. Their performance is tested in calculations of atomic dipole polarizabilities and in high-level-correlated calculations of the dipole moments of GaF, InF, and TlF. The relativistic effects have been found to significantly affect the calculated molecular dipole moments of the studied fluorides. The results are in satisfactory agreement with reference data. The present study completes the library of the first-order polarized basis sets for all atoms of the main groups of the Periodic Table.

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