scholarly journals Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors

2021 ◽  
Author(s):  
Joonho Lee ◽  
Xintian Feng ◽  
Leonardo dos Anjos Cunha ◽  
Jerome Florian Gonthier ◽  
Evgeny Epifanovsky ◽  
...  
Keyword(s):  
Basis Set ◽  
Density Functionals ◽  
Periodic Calculations ◽  
Gaussian Orbital

scholarly journals Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation

Molecules ◽  
2020 ◽  
Vol 25 (21) ◽  
pp. 5174
Author(s):  
Frederick Stein ◽  
Jürg Hutter ◽  
Vladimir V. Rybkin
Keyword(s):  
Condensed Phase ◽  
Density Functional ◽  
Plane Waves ◽  
Basis Set ◽  
Basis Sets ◽  
Density Functionals ◽  
Basis Set Superposition Error ◽  
Super Cell ◽  
Long Range Interactions ◽  
Function Correlation

Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions of wave-function correlation methods. Up to now, there are only a few benchmark studies available examining the performance of DHDFs in condensed phase. We studied the performance of a small but diverse selection of DHDFs implemented within Gaussian and plane waves formalism on cohesive energies of four representative dispersion interaction dominated crystal structures. We found that the PWRB95 and ωB97X-2 functionals provide an excellent description of long-ranged interactions in solids. In addition, we identified numerical issues due to the extreme grid dependence of the underlying density functional for PWRB95. The basis set superposition error (BSSE) and convergence with respect to the super cell size are discussed for two different large basis sets.

scholarly journals Nonempirical (double‐hybrid) density functionals applied to atomic excitation energies: A systematic basis set investigation

2020 ◽  
Vol 120 (11) ◽  
Author(s):  
Laura Hernández‐Martínez ◽  
Eric Brémond ◽  
Angel J. Pérez‐Jiménez ◽  
Emilio San‐Fabián ◽  
Carlo Adamo ◽  
...  
Keyword(s):  
Basis Set ◽  
Density Functionals ◽  
Excitation Energies ◽  
Atomic Excitation

Tests of second-generation and third-generation density functionals for electron affinities of the alkylthio radicals

2014 ◽  
Vol 13 (04) ◽  
pp. 1450030 ◽  
Author(s):  
Aifang Gao ◽  
Aiguo Li
Keyword(s):  
Dft Method ◽  
Absolute Error ◽  
Molecular Structures ◽  
Basis Set ◽  
Density Functionals ◽  
Electron Affinities ◽  
Generalized Gradient ◽  
Experimental Values ◽  
P Type ◽  
Good Agreement

The molecular structures and electron affinities of the R – S / R – S -( R = CH 3, C 2 H 5, n- C 3 H 7, n- C 4 H 9, n- C 5 H 11, i- C 3 H 7, i- C 4 H 9, t- C 4 H 9) species have been studied using 17 pure and hybrid density functionals (five generalized gradient approximation (GGA) methods, six hybrid GGAs, one meta GGA method and five hybrid meta GGAs). The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted by DZP++. The geometries are fully optimized with each DFT method and discussed. Harmonic vibrational frequencies are found to be within 3.5% of available experimental values for most functionals. Three different types of the neutral-anion energy separations have been presented. The theoretical electron affinities of alkylthio radicals are in good agreement with the experiment data. The M06 method is very good for the adiabatic electron affinity calculations, and the average absolute error is 0.0439 eV. The HCTH method performs better for EA prediction. The M06-HF, mPWPW91, VSXC and B98 are also reasonable. The most reliable adiabatic electron affinities are predicted to be 1.864 eV ( CH 3 S ), 1.946 eV ( C 2 H 5 S ), 1.959 eV (n- C 3 H 7 S ), 1.970 eV (n- C 4 H 9 S ), 1.982 eV (n- C 5 H 11 S ), 2.053 eV (i- C 3 H 7 S ), 1.991 eV (i- C 4 H 9 S ) and 2.100 eV (t- C 4 H 9 S ) at the M06/DZP++ level of theory, respectively.

scholarly journals How Accurate Are Static Polarizability Predictions from Density Functional Theory? An Assessment over 132 Species at Equilibrium Geometry

2018 ◽  
Author(s):  
Diptarka Hait ◽  
Martin Head-Gordon
Keyword(s):  
Electric Fields ◽  
Density Functional ◽  
Basis Set ◽  
Equilibrium Geometry ◽  
Density Functionals ◽  
Functional Theory ◽  
First Response ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

Static polarizabilities are the first response of the electron density to electric fields, and are therefore important for predicting intermolecular and molecule-field interactions. They also offer a global measure of the accuracy of the treatment of excited states by density functionals in a formally exact manner. We have developed a database of benchmark static polarizabilities for 132 small species at equilibrium geometry, using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit), for the purpose of developing and assessing density functionals. The performance of 60 popular and recent functionals are also assessed, which indicates that double hybrid functionals perform the best, having RMS errors in the range of 2.5-3.8% . Many hybrid functionals also give quite reasonable estimates with 4-5% RMSE. A few meta-GGAs like mBEEF and MVS yield performance comparable to hybrids, indicating potential for improved excited state predictions relative to typical local functionals. Some recent functionals however are found to be prone to catastrophic failure (possibly as a consequence of overparameterization), indicating a need for caution in applying these.

scholarly journals Chemical Reactivity Properties, Solubilities, and Bioactivity Scores of Some Pigments Derived from Carotenoids of Marine Origin through Conceptual DFT Descriptors

2019 ◽  
Vol 2019 ◽  
pp. 1-12
Author(s):  
Norma Flores-Holguín ◽  
Juan Frau ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Carotenoid Pigments ◽  
Density Functionals ◽  
Solvation Model ◽  
Conceptual Density Functional Theory ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Chemical Reactivity Descriptors

Five density functionals, CAM-B3LYP, LC-ωHPBE, MN12SX, N12SX, and ωB97XD, in connection with the Def2TZVP basis set were assessed together with the SMD solvation model for the calculation of the molecular properties, chemical reactivities, and solubilities of some pigments derived from astaxanthin, β-cryptoxanthin, fucoxanthin, myxol, siphonaxanthin, siphonein, and zeaxanthin marine carotenoids in the presence of different solvents (hexane, methanol, ethanol, and water). All the chemical reactivity descriptors for the systems were calculated via conceptual density functional theory (CDFT). Finally, the potential bioavailability and druggability as well as the bioactivity scores for the marine carotenoid pigments were predicted through different methodologies already reported in the literature, which have been previously validated during the study of other natural products obtained from marine sources.

DFT-ONIOM study of the dopamine–β-CD complex: NBO and AIM analysis

2015 ◽  
Vol 93 (10) ◽  
pp. 1115-1121 ◽  
Author(s):  
Rayenne Djemil ◽  
Ouassila Attoui-Yahia ◽  
Djameleddine Khatmi
Keyword(s):  
Intermolecular Hydrogen Bond ◽  
Minimum Energy ◽  
Reference Method ◽  
Dft Method ◽  
Relative Performance ◽  
Basis Set ◽  
Basis Sets ◽  
Density Functionals ◽  
Cyclodextrin Complex ◽  
Aim Analysis

In this work, we conducted a systematic search of the minimum energy of a dopamine–β-cyclodextrin complex via different ONIOM approaches using both mixed (DFT-HF) and nonmixed (DFT-DFT) combinations. Different density functionals were employed: B3LYP, MPW1PW91, M05-2X, M06-2X, and ωB97X-D. Two different basis sets were used on the dopamine–β-cyclodextrin complex; a lower basis set (3-21G*) is used on β-cyclodextrin and a higher basis set (6-31G(d)) is used on dopamine. To fulfill this task, complexation and deformation energies were determined. The relative performance of these functionals was compared with that obtained with the DFT method at the M06-2X/6-31G(d) level that is chosen as a reference method. Although we did not clearly establish an assessment of the relative performance of these density functionals, the efficacy of the ONIOM combination (DFT-HF) is shown compared with a nonmixed ONIOM combination (DFT-DFT). The intermolecular hydrogen bond interactions of the complex obtained with the full M06-2X/6-31G(d) have been analyzed with the atoms-in-molecules and natural bond rrbital methodologies.

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