Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets

2012 ◽  
Vol 33 (30) ◽  
pp. 2380-2387 ◽  
Author(s):  
Marie L. Laury ◽  
Matthew J. Carlson ◽  
Angela K. Wilson
Keyword(s):  
Density Functional Theory ◽  
Vibrational Frequency ◽  
Density Functional ◽  
Basis Sets ◽  
Functional Theory ◽  
Frequency Scale ◽  
Scale Factors ◽  
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>

scholarly journals Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Ali I. Ismail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Kinase Inhibitor ◽  
Theoretical Calculations ◽  
Dft Method ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Leukemia Treatment

Ibrutinib, a Bruton’s tyrosine kinase that plays an essential role in the B-cell development and cancer cells, has been recently approved to treat chronic, lymphocytic, and other types of leukemia. This study focused on investigating ibrutinib by its electronic transitions, vibrational frequencies, and electrospray mass spectra. The experimental peaks for electronic spectrum were found at 248.0 and 281.0 nm, whereas the νC = 0 stretching frequency was found at 1652.4 and 1639.19 cm−1. These experimental properties were compared with the corresponding theoretical calculations in which density functional theory was applied. The optimized structure was obtained with the calculations using a hybrid function (B3LYP) and high-level basis sets [6-311G++(d,p)]. Most of the calculated vibrational frequencies showed a relatively good agreement with the experimental ones. The electronic transitions of ibrutinib calculated using time-dependent DFT method were performed at two different solvation methods: PCM and SMD. The mass spectrum of ibrutinib, its fragments, and its isotopic pattern agreed well with the expected spectra.

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