Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules

2009 ◽  
pp. NA-NA ◽  
Author(s):  
Angelika Baranowska ◽  
Andrzej J. Sadlej
Keyword(s):  
Electric Properties ◽  
Basis Sets ◽  
Polarized Basis Sets

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

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

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.

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