Systematic Study of Locally Dense Basis Sets for NMR Shielding Constants

2013 ◽  
Vol 10 (1) ◽  
pp. 146-152 ◽  
Author(s):  
David M. Reid ◽  
Rika Kobayashi ◽  
Michael A. Collins
Keyword(s):  
Systematic Study ◽  
Basis Sets ◽  
Shielding Constants ◽  
Dense Basis

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.

On a Perturbed Hartree‐Fock Study of the Magnetic Susceptibility and the 13C and 17O NMR Shielding Constants in Formaldehyde with Slater Basis Sets

1972 ◽  
Vol 57 (1) ◽  
pp. 20-28 ◽  
Author(s):  
Tadashi Tokuhiro ◽  
Bernard R. Appleman ◽  
Gideon Fraenkel ◽  
P. K. Pearson ◽  
C. W. Kern
Keyword(s):  
Magnetic Susceptibility ◽  
Basis Sets ◽  
17O Nmr ◽  
Hartree Fock ◽  
Shielding Constants ◽  
Slater Basis

scholarly journals The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries

2019 ◽  
Author(s):  
Karl Kirschner ◽  
Dirk Reith ◽  
Wolfgang Heiden
Keyword(s):  
Systematic Study ◽  
Transition States ◽  
Water Dimer ◽  
Basis Set ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Molecular Systems ◽  
Speed And Accuracy ◽  
Do So

<div>In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously indicate how a CBS extrapolation was computed. Nineteen minima and transition states of buta-1,3-diene, propan-2-ol and the water dimer were optimized using forty-five different basis sets. Specifically, this includes one Pople (i.e. 6-31G(d)), eight Dunning (i.e. VXZ and AVXZ, X=2-5), twenty-five Jensen (i.e. pc-n, pcseg-n, aug-pcseg-n, pcSseg-n and aug-pcSseg-n, n=0-4) and nine Karlsruhe (e.g. def2-SV(P), def2-QZVPPD) basis sets. The molecules were chosen to represent both common and electronically diverse molecular systems. In comparison to MP2/CBS relative energies computed using the largest Jensen basis sets (i.e. n=2,3,4), the use of smaller sizes (n=0,1,2 and n=1,2,3) provides results that are within 0.11--0.24 and 0.09-0.16 kcal/mol. To practically guide researchers in their basis set choice, an equation is introduced that ranks basis sets based on a user-defined balance between their accuracy and calculation cost. Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.</div>

scholarly journals The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries

2019 ◽  
Author(s):  
Karl Kirschner ◽  
Dirk Reith ◽  
Wolfgang Heiden
Keyword(s):  
Systematic Study ◽  
Transition States ◽  
Water Dimer ◽  
Basis Set ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Molecular Systems ◽  
Speed And Accuracy ◽  
Do So

<div>In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously indicate how a CBS extrapolation was computed. Nineteen minima and transition states of buta-1,3-diene, propan-2-ol and the water dimer were optimized using forty-five different basis sets. Specifically, this includes one Pople (i.e. 6-31G(d)), eight Dunning (i.e. VXZ and AVXZ, X=2-5), twenty-five Jensen (i.e. pc-n, pcseg-n, aug-pcseg-n, pcSseg-n and aug-pcSseg-n, n=0-4) and nine Karlsruhe (e.g. def2-SV(P), def2-QZVPPD) basis sets. The molecules were chosen to represent both common and electronically diverse molecular systems. In comparison to MP2/CBS relative energies computed using the largest Jensen basis sets (i.e. n=2,3,4), the use of smaller sizes (n=0,1,2 and n=1,2,3) provides results that are within 0.11--0.24 and 0.09-0.16 kcal/mol. To practically guide researchers in their basis set choice, an equation is introduced that ranks basis sets based on a user-defined balance between their accuracy and calculation cost. Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.</div>

scholarly journals The Performance of Dunning, Jensen and Karlsruhe Basis Sets on Computing Relative Energies and Geometries

2019 ◽  
Author(s):  
Karl Kirschner ◽  
Dirk Reith ◽  
Wolfgang Heiden
Keyword(s):  
Systematic Study ◽  
Transition States ◽  
Water Dimer ◽  
Basis Set ◽  
Basis Sets ◽  
Quantum Mechanical ◽  
Mechanical Modeling ◽  
Molecular Systems ◽  
Speed And Accuracy ◽  
Do So

<div>In an effort to assist researchers in choosing basis sets for quantum mechanical modeling of molecules (i.e. balancing calculation cost versus desired accuracy), we present a systematic study on the accuracy of computed conformational relative energies and their geometries in comparison to MP2/CBS and MP2/AV5Z data, respectively. In order to do so, we introduce a new nomenclature to unambiguously indicate how a CBS extrapolation was computed. Nineteen minima and transition states of buta-1,3-diene, propan-2-ol and the water dimer were optimized using forty-five different basis sets. Specifically, this includes one Pople (i.e. 6-31G(d)), eight Dunning (i.e. VXZ and AVXZ, X=2-5), twenty-five Jensen (i.e. pc-n, pcseg-n, aug-pcseg-n, pcSseg-n and aug-pcSseg-n, n=0-4) and nine Karlsruhe (e.g. def2-SV(P), def2-QZVPPD) basis sets. The molecules were chosen to represent both common and electronically diverse molecular systems. In comparison to MP2/CBS relative energies computed using the largest Jensen basis sets (i.e. n=2,3,4), the use of smaller sizes (n=0,1,2 and n=1,2,3) provides results that are within 0.11--0.24 and 0.09-0.16 kcal/mol. To practically guide researchers in their basis set choice, an equation is introduced that ranks basis sets based on a user-defined balance between their accuracy and calculation cost. Furthermore, we explain why the aug-pcseg-2, def2-TZVPPD and def2-TZVP basis sets are very suitable choices to balance speed and accuracy.</div>

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