Density Functional Theory and the Basis Set Truncation Problem with Correlation Consistent Basis Sets: Elephant in the Room or Mouse in the Closet?

2018 ◽  
Vol 122 (9) ◽  
pp. 2598-2603 ◽  
Author(s):  
David Feller ◽  
David A. Dixon
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Correlation Consistent ◽  
Consistent Basis

Quantum chemistry computations of properties of acrylamide dimers

2014 ◽  
Vol 1709 ◽  
Author(s):  
Yi-Siang Wang ◽  
Yi-De Lin ◽  
Sheng D. Chao
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Basis Sets ◽  
Medium Size ◽  
Functional Theory ◽  
Equilibrium Configurations ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Moller Plesset

ABSTRACTIntermolecular interaction potentials of the acrylamide dimer in 12 equilibrium configurations have been calculated using the second-order Møller-Plesset (MP2) perturbation theory. We have employed Pople’s medium size basis sets [up to 6-311++G(3df,2p)] and Dunning’s correlation consistent basis sets (up to aug-cc-pVTZ). We have also carried out density functional theory (DFT) type calculations and compared the results with those calculated with the MP2 theory.

scholarly journals Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets

2009 ◽  
Vol 113 (30) ◽  
pp. 8607-8614 ◽  
Author(s):  
Sammer M. Tekarli ◽  
Michael L. Drummond ◽  
T. Gavin Williams ◽  
Thomas R. Cundari ◽  
Angela K. Wilson
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Basis Sets ◽  
Functional Theory ◽  
Correlation Consistent ◽  
Consistent Basis

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

Benchmark of Simplified Time-Dependent Density Functional Theory for UV-Vis Spectral Properties of Porphyrinoids

2019 ◽  
Author(s):  
Kamal Batra ◽  
Stefan Zahn ◽  
Thomas Heine
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Large Scale ◽  
Absolute Error ◽  
Time Dependent ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Framework Materials ◽  
Dependent Density

<p>We thoroughly benchmark time-dependent density- functional theory for the predictive calculation of UV/Vis spectra of porphyrin derivatives. With the aim to provide an approach that is computationally feasible for large-scale applications such as biological systems or molecular framework materials, albeit performing with high accuracy for the Q-bands, we compare the results given by various computational protocols, including basis sets, density-functionals (including gradient corrected local functionals, hybrids, double hybrids and range-separated functionals), and various variants of time-dependent density-functional theory, including the simplified Tamm-Dancoff approximation. An excellent choice for these calculations is the range-separated functional CAM-B3LYP in combination with the simplified Tamm-Dancoff approximation and a basis set of double-ζ quality def2-SVP (mean absolute error [MAE] of ~0.05 eV). This is not surpassed by more expensive approaches, not even by double hybrid functionals, and solely systematic excitation energy scaling slightly improves the results (MAE ~0.04 eV). </p>

A density functional theory study of the free radicals NH2, NF2, NCl2, PH2, PF2, and PCl2

1994 ◽  
Vol 72 (3) ◽  
pp. 695-704 ◽  
Author(s):  
Maggie A. Austen ◽  
Leif A. Eriksson ◽  
Russell J. Boyd
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Basis Set ◽  
Basis Sets ◽  
Functional Theory ◽  
Unpaired Spin ◽  
Non Local ◽  
Local Potentials ◽  
Spin Densities

The linear combination of Gaussian-type orbitals–density functional theory (LCGTO–DFT) approach is used to study geometries and hyperfine structures of a set of neutral radicals. Each of the title molecules is investigated by means of local density approximation calculations, and using the Becke–Perdew and Perdew–Wang–Perdew corrections to the exchange and correlation functionals. The effects of local vs. non-local potentials and of various basis sets are investigated. Total densities and unpaired spin densities are compared. The isotropic couplings are found to be very dependent on the type of exchange functional used, whereas the anisotropic couplings are relatively insensitive to the choice of basis set and functional. In most cases, the Perdew–Wang exchange corrections provide isotropic couplings in satisfactory agreement with experiment.

scholarly journals Vibrational spectra of aniline in gas phase: An ab-initio study

2010 ◽  
Vol 7 (2) ◽  
pp. 449-455
Author(s):  
S. D. S. Chauhan ◽  
A.K. Sharma ◽  
R. Kumar ◽  
D. Kulshreshtha ◽  
R. Gupta ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Basis Set ◽  
Basis Sets ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Hartree Fock ◽  
Modes Of Vibration ◽  
Experimental Findings

Vibrational frequencies of aniline in gas phase have been calculated and each of their modes of vibration assigned properly at RHF and DFT with 6-31G(d) basis set. In the present study, it has been observed that the 6-31G(d) basis set at both RHF and DFT levels of calculations provides better agreement to the experimental findings as compared to other basis sets. Simultaneously, Density functional theory is found to be superior to its counterpart Hartree Fock method.

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