A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks

2003 ◽  
Vol 118 (4) ◽  
pp. 1604-1609 ◽  
Author(s):  
Micah L. Abrams ◽  
C. David Sherrill
Keyword(s):  
Configuration Interaction ◽  
Basis Sets ◽  
Natural Orbitals ◽  
Full Configuration Interaction ◽  
Double Zeta ◽  
Double Zeta Basis

Interpretation of Bond Angles in Some Hydride Molecules

1987 ◽  
Vol 40 (8) ◽  
pp. 1465 ◽  
Author(s):  
S Nordholm
Keyword(s):  
Electron Pair ◽  
Central Atom ◽  
Valence Bond ◽  
Molecular Ions ◽  
Basis Sets ◽  
Bond Angles ◽  
Hartree Fock ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Optimized Geometries

The dependence of the bond angles in the molecules XH2 and YH3 (X = O, S, Se and Y = N, P, As ) and related iso electronic molecular ions upon the mass of the central atom is examined. Calculations of optimized geometries are carried out by using Hartree-Fock theory and double-zeta basis sets. The results are compared with experimental and accurate computational results in order to investigate the applicability of simple valence shell electron pair repulsion and valence bond rules for geometry prediction. Particular attention is given to the valence bond picture of the effect of the size of the central atom.

Double‐zeta basis sets and strongly antibinding virtual core orbitals

1992 ◽  
Vol 96 (9) ◽  
pp. 7188-7188 ◽  
Author(s):  
D. B. Chesnut ◽  
K. D. Moore
Keyword(s):  
Basis Sets ◽  
Double Zeta ◽  
Double Zeta Basis

scholarly journals Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules

2013 ◽  
Vol 2013 ◽  
pp. 1-12 ◽  
Author(s):  
O. Belaidi ◽  
T. Bouchaour ◽  
U. Maschke
Keyword(s):  
Infrared Spectrum ◽  
Infrared Spectra ◽  
Butyl Acrylate ◽  
Basis Sets ◽  
Butyl Methacrylate ◽  
Local Minima ◽  
Scaling Factors ◽  
Exchange Correlation ◽  
Double Zeta ◽  
Double Zeta Basis

The butyl acrylate and butyl methacrylate were optimized by seven functionals. All the structures found are local minima and belong to the Cs symmetry. The calculated frequencies are scaled and ranked according to their square errors. The scaling factors of the B972 and B98 functionals fail to reproduce the infrared spectra. The calculated and scaled frequencies with G96LYP, OLYP, and HCTH functionals give acceptable correlations with the experimental spectra. The scaling factors for O3LYP/6-31G(f,p) and O3LYP/6-311+G(df,p) levels of theory reproduce very well the infrared spectrum of butyl acrylate, and the scaled frequencies at VSXC functional with Pople’s double zeta basis sets show the best accuracy in the case of butyl methacrylate.

Sign in / Sign up

Export Citation Format

Share Document