Determination of the basis set superposition error with “DZP” basis sets in SCF calculations: CO + H2, NH3 + H2, H2 + H2

In this work, the interaction of C 20 with N 2 X 2 ( X = H , F , Cl , Br , Me ) molecules has been explored using the B3LYP, M062x methods and 6-311G(d,p) and 6-311+G(d,p) basis sets. The interaction energies (IEs) obtained with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same levels of theory. It was found C 20… N 2 H 2 interaction is stronger than the interaction of other N 2 X 2 ( X = F , Cl , Br , Me ) with C 20. Highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO, respectively) levels are illustrated by density of states spectra (DOS). The nucleus-independent chemical shifts (NICSs) confirm that C 20… N 2 X 2 molecules exhibit aromatic characteristics. Geometries obtained from DFT calculations were used to perform NBO analysis. Also, 14 N NQR parameters of the C 20… N 2 X 2 molecules are predicted.

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

Molecules ◽

10.3390/molecules25215174 ◽

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.

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Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19882214 ◽

1988 ◽

Vol 53 (10) ◽

pp. 2214-2229 ◽

Cited By ~ 27

Author(s):

Małgorzata M. Szczęśniak ◽

Steve Scheiner

Keyword(s):

Point Charge ◽

Basis Set ◽

Basis Sets ◽

Interaction Energies ◽

Multipole Moments ◽

Gaussian Basis Sets ◽

Basis Set Superposition Error ◽

Polarization Functions ◽

Selection Of ◽

Correlation Corrections

High-quality Gaussian basis sets of the well-tempered type, containing three sets of polarization functions on all atoms, are used to investigate the interaction of Li+ with HF, OH2, and NH3. These sets reproduce the SCF and MP2 energies of the various monomers very well and, moreover, accurately treat the multipole moments and polarizabilities of the monomers. When applied to the complexes, the sets are essentially free of primary and secondary basis set superposition error at the SCF level; MP2 extension effects are also completely negligible while basis set superposition effects are small but non-negligible. Analysis of the correlation corrections to the molecular properties, coupled with comparison of the interaction of the bases with a point charge, provides a straightforward explanation of correlation contributions to the interaction energy. Recommendations are provided to guide selection of basis sets for molecular interactions so as to avoid distortion of the various components.

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Determination of the Absolute Configuration of 1,5-Diaza-cis-decalin by Comparison of Measured and Calculated CD-Spectra

Zeitschrift für Naturforschung A ◽

10.1515/zna-1998-10-1115 ◽

1998 ◽

Vol 53 (10-11) ◽

pp. 896-902 ◽

Cited By ~ 2

Author(s):

Jörg Fleischhauer ◽

Gerhard Raabe ◽

A. G. Santos ◽

Jan Schiffer ◽

Axel Wollmer

Keyword(s):

Absolute Configuration ◽

Vibrational Energy ◽

Zero Point ◽

Equilibrium Mixture ◽

Cotton Effect ◽

Basis Set ◽

Basis Sets ◽

Cd Spectra ◽

The Absolute

Abstract The absolute configurations of both 1,5-diaza-c/s-decalin enantiomers were determined by com-parison of measured and calculated CD spectra.CD spectra for both enantiomers were recorded. Theoretical CD spectra for one of the isomers were calculated by means of the semiempirical CNDO/2S method. Eight local minima on the energy hypersurface of the title compound were used to describe the conformer equilibrium mixture. The geometries of these conformers were calculated employing one-determinant ab initio calculations using the split valence 6-31G* basis set. Boltzmann factors were then obtained using relative energies calculated with three different basis sets and including correlation(MP2)-and zero point vibrational energy.Comparing the sign of the observed and calculated longest wavelength Cotton effect, we assign an absolute configuration to the compound. This assignment was verified by means of X-ray structure determination of one of the enantiomers’ α-methoxy-α-trifluoromethylphenyl aceticacid (MTPA, Mosher’s reagent) derivative.

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AB INITIO CALCULATIONS OF INTERMOLECULAR INTERACTION POTENTIALS OF FULLERENE-FRAGMENTS SYSTEMS

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633605001313 ◽

2005 ◽

Vol 04 (01) ◽

pp. 49-58 ◽

Cited By ~ 4

Author(s):

YUKIUMI KITA ◽

KEI WAKO ◽

ISAMU OKADA ◽

MASANORI TACHIKAWA

Keyword(s):

Ab Initio ◽

Intermolecular Interaction ◽

Correlation Energy ◽

Basis Set ◽

Basis Sets ◽

Cubic Phase ◽

Molecular Orbital Calculations ◽

Interaction Potentials ◽

Basis Set Superposition Error ◽

Intermolecular Distances

We have performed the ab initio molecular orbital calculations for combinations of the fullerene-fragments as the models of the nonbonding interaction of C 60 dimer at the preferred configurations in the simple cubic phase. The intermolecular interaction potentials have been calculated using several basis sets with MP2 level of the electron correlation energy and the basis set superposition error correction. The strong dispersion attractions that is dominant in the van der Waals interaction has been found for the combinations of the fullerene-fragments. The equilibrium intermolecular distances obtained are in good agreement with the corresponding experimental value. The repulsive region of the intermolecular interaction calculated by ab initio method is found to be express by an atom–atom interaction potential with an anisotropic exponential type repulsive term, which is less steep than the conventional Lennard–Jones type potential.

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The Effect of Basis Set Superposition Error (BSSE) on the Convergence of Molecular Properties Calculated with the Correlation Consistent Basis Sets

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(08)60185-9 ◽

1998 ◽

pp. 105-135 ◽

Cited By ~ 59

Author(s):

Tanja Van Mourik ◽

Angela K. Wilson ◽

Kirk A. Peterson ◽

David E. Woon ◽

Thom H. Dunning

Keyword(s):

Molecular Properties ◽

Basis Set ◽

Basis Sets ◽

Basis Set Superposition Error ◽

Correlation Consistent ◽

Consistent Basis

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COMPARATIVE INVESTIGATION OF THE EFFECT OF TYPE OF DENSITY FUNCTIONAL IN THE DETERMINATION OF GEOMETRICAL PARAMETERS IN A Cu COMPLEX

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633613500661 ◽

2013 ◽

Vol 12 (07) ◽

pp. 1350066 ◽

Cited By ~ 2

Author(s):

JABER JAHANBIN SARDROODI ◽

ALIREZA RASTKAR ◽

NEGAR RAD YOUSEFNIA ◽

JAFAR AZAMAT

Keyword(s):

Density Functional ◽

Comparative Investigation ◽

Basis Set ◽

Basis Sets ◽

Geometrical Parameters ◽

Teller Distortion ◽

Hartree Fock ◽

Jahn Teller ◽

Jahn Teller Distortion

The effects of short-range electron correlation, long-range electron exchange, local and nonlocal parts of density, higher order gradients of density, and adding some percentage of Hartree–Fock exchange to the functional on the prediction of geometrical parameters were investigated. A copper complex namely 1,2-bis(1,4,7-triaza-1-cyclononyl) ethane copper (II) with Jahn–Teller distortion in octahedral geometry was used to evaluate the performance of 50 commonly available density functionals. The standard 3-21G basis set was used for all light elements, while pseudo potential LANL2DZ was used for the copper atom. The best bond lengths and bond angles were obtained using M05-2x and OP functionals respectively. Also in order to more accurate survey the performance of B3LYP, we used this functional with two all-electron basis sets (6-31G and 3-21G) and three basis sets involving effective core potentials (LANL2DZ/3-21G, LANL2DZ, and LACVP).

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