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

1992 ◽  
Vol 81 (4-5) ◽  
pp. 339-354 ◽  
Author(s):  
Andrzej J. Sadlej
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Medium Size ◽  
Polarized Basis Sets ◽  
High Level

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.

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.

Polarized basis sets for high-level-correlated calculations of molecular electric properties

1996 ◽  
Vol 93 (2) ◽  
pp. 101-129 ◽  
Author(s):  
Pavel Neogrády ◽  
Vladimir Kellö ◽  
Miroslav Urban ◽  
Andrzej J. Sadlej
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Polarized Basis Sets ◽  
High Level

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
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