polarized basis sets Latest Research Papers

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

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05648j ◽

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.

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Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties

International Journal of Quantum Chemistry ◽

10.1002/qua.25139 ◽

2016 ◽

Vol 116 (14) ◽

pp. 1084-1089 ◽

Cited By ~ 1

Author(s):

Angelika Baranowska-Łączkowska

Keyword(s):

Electric Properties ◽

Basis Sets ◽

Polarized Basis Sets

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

The Journal of Chemical Physics ◽

10.1063/1.3674286 ◽

2012 ◽

Vol 136 (2) ◽

pp. 024302 ◽

Cited By ~ 7

Author(s):

Angelika Baranowska-Łączkowska ◽

Krzysztof Z. Łączkowski ◽

Berta Fernández

Keyword(s):

Refractive Index ◽

Basis Sets ◽

Accurate Calculation ◽

Intensity Dependence ◽

Polarized Basis Sets

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ChemInform Abstract: Ab initio MO Calculations of the Internal Rotational Potential of Biphenyl Using Polarized Basis Sets with Electron Correlation Correction.

ChemInform ◽

10.1002/chin.199116044 ◽

2010 ◽

Vol 22 (16) ◽

pp. no-no

Author(s):

S. TSUZUKI ◽

K. TANABE

Keyword(s):

Ab Initio ◽

Electron Correlation ◽

Basis Sets ◽

Mo Calculations ◽

Polarized Basis Sets ◽

Correlation Correction ◽

Ab Initio Mo Calculations ◽

Ab Initio Mo

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

Journal of Computational Chemistry ◽

10.1002/jcc.21348 ◽

2009 ◽

pp. NA-NA ◽

Cited By ~ 9

Author(s):

Angelika Baranowska ◽

Andrzej J. Sadlej

Keyword(s):

Electric Properties ◽

Basis Sets ◽

Polarized Basis Sets

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Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals

Theoretical Chemistry Accounts ◽

10.1007/s00214-007-0379-2 ◽

2007 ◽

Vol 118 (5-6) ◽

pp. 959-972 ◽

Cited By ~ 40

Author(s):

Angelika Baranowska ◽

Magdalena Siedlecka ◽

Andrzej J. Sadlej

Keyword(s):

Transition Metals ◽

Electric Properties ◽

Basis Sets ◽

Polarized Basis Sets

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

Computing Letters ◽

10.1163/157404006778330852 ◽

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.

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

Theoretical Chemistry Accounts ◽

10.1007/s00214-005-0632-5 ◽

2005 ◽

Vol 113 (4) ◽

pp. 238-247 ◽

Cited By ~ 40

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

Journal of Computational Chemistry ◽

10.1002/jcc.20149 ◽

2004 ◽

Vol 26 (2) ◽

pp. 145-153 ◽

Cited By ~ 76

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

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Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra

Journal of Computational Chemistry ◽

10.1002/jcc.20158 ◽

2004 ◽

Vol 26 (2) ◽

pp. 154-159 ◽

Cited By ~ 24

Author(s):

Roma E. Oakes ◽

Steven E. J. Bell ◽

Zuzana Benkova ◽

Andrzej J. Sadlej

Keyword(s):

Raman Spectra ◽

Electric Properties ◽

Basis Sets ◽

Polarized Basis Sets

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polarized basis sets
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TOTAL DOCUMENTS

H-INDEX

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

Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties

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

ChemInform Abstract: Ab initio MO Calculations of the Internal Rotational Potential of Biphenyl Using Polarized Basis Sets with Electron Correlation Correction.

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

Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals

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

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

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

Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra

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polarized basis setsRecently Published Documents

TOTAL DOCUMENTS

H-INDEX

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

Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties

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

ChemInform Abstract: Ab initio MO Calculations of the Internal Rotational Potential of Biphenyl Using Polarized Basis Sets with Electron Correlation Correction.

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

Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals

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

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

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

Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra

polarized basis sets
Recently Published Documents