On the basis-set dependence of local and integrated electron density properties: Application of a new computer program for quantum-chemical density analysis

2009 ◽  
Vol 30 (9) ◽  
pp. 1379-1391 ◽  
Author(s):  
Anatoliy Volkov ◽  
Tibor Koritsanszky ◽  
Michal Chodkiewicz ◽  
Harry F. King
Keyword(s):  
Computer Program ◽  
Electron Density ◽  
Quantum Chemical ◽  
Basis Set ◽  
Density Analysis

scholarly journals Charge Density Analysis and Transport Properties of TTF Based Molecular Nanowires: A DFT Approach

2015 ◽  
Vol 2015 ◽  
pp. 1-12 ◽  
Author(s):  
Karuppannan Selvaraju ◽  
Poomani Kumaradhas
Keyword(s):  
Density Distribution ◽  
Charge Density ◽  
Electron Density ◽  
Quantum Chemical ◽  
Molecular Conformation ◽  
Topological Analysis ◽  
Basis Set ◽  
Bond Critical Point ◽  
Chemical Calculation ◽  
Energy Density Distribution

The present study has been performed to understand the charge density distribution and the electrical characteristics of Au and thiol substituted tetrathiafulvalene (TTF) based molecular nanowire. A quantum chemical calculation has been carried out using DFT method (B3LYP) with the LANL2DZ basis set under various applied electric fields (EFs). The bond topological analysis characterizes the terminal Au–S and S–C bonds as well as all the bonds of central TTF unit of the molecule. The variation of electron density and Laplacian of electron density at the bond critical point of bonds for zero and different applied fields reveal the electron density distribution of the molecule. The molecular conformation, the variation of atomic charges and energy density distribution of the molecule have been analyzed for the various levels of applied EFs. The HOMO-LUMO gap calculated from quantum chemical calculations has been compared with the value calculated from the density of states. The variation of dipole moment due to the polarization effect and the I-V characteristics of the molecule for the various applied EFs have been well discussed.

ELECTRON DENSITY ANALYSIS OF WEAK VAN DER WAALS COMPLEXES

2006 ◽  
Vol 05 (03) ◽  
pp. 621-631 ◽  
Author(s):  
A. H. PAKIARI ◽  
S. FAKHRAEE
Keyword(s):  
Electron Density ◽  
Van Der Waals ◽  
Closed Shell ◽  
Van Der Waals Interactions ◽  
Basis Set ◽  
Total Energy Density ◽  
Atmospheric Molecules ◽  
Density Analysis ◽  
Polyatomic Systems ◽  
Electron Density Analysis

The nature of weak van der Waals interactions in different complexes of some atmospheric molecules such as CO 2, N 2 O , and N 2 was examined. Ab initio calculation was carried out at MP2 level of theory using Dunning's aug-cc-pVTZ basis set. Bader's theory of atoms in molecules (AIM) was employed to analyze electron density and to characterize the nature and properties of van der Waals interactions. A set of criteria, having been proposed in the context of AIM theory, was examined for these complexes. In spite of the parameter kinetics energy, per electron density is expected to be greater than unity for closed-shell interactions; we obtained values less than unity for many of these polyatomic systems. A set of limitations has also been outlined for the values of two AIM quantities: total energy density, H(r), and Laplacian of electron density, ∇2ρ, which correspond to different bond natures.

SAMPL6 Octanol-Water Partition Coefficients from Alchemical Free Energy Calculations with MBIS Atomic Charges

2019 ◽  
Author(s):  
Maximiliano Riquelme ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Free Energy ◽  
Electron Density ◽  
Free Energy Calculations ◽  
Basis Set ◽  
Energetic Cost ◽  
Atomic Charges ◽  
Free Energies ◽  
Energy Calculations ◽  
Alchemical Free Energy ◽  
Alchemical Free Energy Calculations

In molecular modeling the description of the interactions between molecules forms the basis for a correct prediction of macroscopic observables. Here, we derive atomic charges from the implicitly polarized electron density of eleven molecules in the SAMPL6 challenge using the Hirshfeld-I and Minimal Basis Set Iterative Stockholder(MBIS) partitioning method. These atomic charges combined with other parameters in the GAFF force field and different water/octanol models were then used in alchemical free energy calculations to obtain hydration and solvation free energies, which after correction for the polarization cost, result in the blind prediction of the partition coefficient. From the tested partitioning methods and water models the S-MBIS atomic charges with the TIP3P water model presented the smallest deviation from the experiment. Conformational dependence of the free energies and the energetic cost associated with the polarization of the electron density are discussed.

Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K

2017 ◽  
Vol 73 (4) ◽  
pp. 654-659 ◽  
Author(s):  
Zhijie Chua ◽  
Bartosz Zarychta ◽  
Christopher G. Gianopoulos ◽  
Vladimir V. Zhurov ◽  
A. Alan Pinkerton
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Topological Analysis ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Total Electron Density ◽  
Total Electron ◽  
Structure Factors ◽  
Density Analysis ◽  
Experimental Charge Density

A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The similarity of the properties of the total electron density in all cases demonstrates the robustness of the Hansen–Coppens formalism. All intra- and intermolecular interactions have been characterized.

Nonnuclear Maxima in the Charge Density

1993 ◽  
Vol 48 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Kenneth E. Edgecombe ◽  
Vedene H. Smith, Jr. ◽  
Florian Müller-Plathe
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Electron Correlation ◽  
Basis Set ◽  
Valence Shell ◽  
Correlation Effects ◽  
Electron Correlation Effects

Abstract Basis-set and electron-correlation effects on the appearance and disappearance of nonnuclear maxima in the electron density are examined in Li2 , Na2 , Na4 and Na5 . It is shown that nonnuclear attractors can be removed in all cases except Li2 . The appearance of a pseudoatom in a lithium molecule correlates remarkably well with the size of the region, in an atomic calculation, of V2r(r) for the valence shell of the atom. This and the fact that the pseudoatom is also present in the promolecule indicate that the pseudoatoms are remnants of, or in fact are portions of, atoms that are not perturbed enough in the molecule to remove an essentially atomic characteristic.

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