Ab-initio Hartree-Fock calculations on drugs
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Ab-initio Hartree-Fock calculations on drugs ab-initio self-consistent field calculations of charge distributions in drug molecules for chemical series related to the anti-epileptic drug troxidone and the anti-convulsant drug succimide. by Keerthi Jayasuriya

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Published in Bradford .
Written in English


Book details:

Edition Notes

Ph.D.thesis.Typescript.

SeriesTheses
ID Numbers
Open LibraryOL13788518M

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This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and. This book presents a computational scheme for calculating the electronic properties of crystalline systems at an ab-ini tio Hartree-Fock level of approximation. The first chapter is devoted to discussing in general terms the limits and capabilities of this approximation in solid state studies, and to examining the various options that are open.   Ab initio calculations rest on solving the Schrödinger equation; the nature of the necessary approximations determines the level of the calculation. In the simplest approach, the Hartree-Fock method, the total molecular wavefunction Ψ is approximated as a Slater determinant composed of occupied spin : Errol G. Lewars. Ab initio all-electron fully relativistic molecular spinor (RMS) Dirac–Fock (DF) self-consistent field (SCF) and nonrelativistic limit Hartree–Fock (HF) calculations are reported at four Rf–Cl bond distances for the ground state of tetrahedral (T d) rutherfordium tetrachloride (RfCl 4) .

Hartree–Fock calculation obtained with the same basis set. In ab initio correlation calculations, the wave function is con-structed as a linear combination of the SDs or CSFs that can be. Ab initio calculations rest on solving the Schrödinger equation; the nature of the necessary approximations determines the level of the calculation. These two volumes deal with the quantum theory of the electronic structure of molecules. Implicit in the term ab initio is the notion that approximate solutions of Schrödinger's equation are sought "from the beginning," i. e., without recourse to experimental data. From a more pragmatic viewpoint. The basic ideas in building an ab initio relativistic density functional for nuclear structure from ab initio calculations with realistic nucleon–nucleon interactions for both nuclear matter and finite nuclei are presented. The current status of fully self-consistent relativistic Brueckner–Hartree–Fock (RBHF) calculations for finite.

  Ab initio NMR calculations on truncated model systems and the hybrid quantum-mechanical/molecular mechanics (QM/MM) method can predict reasonable chemical shift values,. These facts suggest that chemical shifts are determined by the short-range interaction, and reasonable accuracy is attained from NMR calculations with appropriate. The ability to perform ab initio electronic structure calculations that scale linearly with the system size is one of the central aims in theoretical chemistry. In this study, the implementation of the divide and conquer (DC) algorithm, an algorithm with the potential to aid the achievement of true linear scaling within Hartree−Fock (HF) theory, is revisited. Standard HF calculations solve.   Recently, we developed an ab initio approach for evaluating these parameters on the basis of unrestricted Hartree–Fock (UHF) theory, which has the advantage of being free of self-interaction errors and does not require experimental input [Mosey and Carter, Phys. Rev. B . Ab initio molecular dynamics is an irreplaceable technique for the realistic simulation of complex molecular systems and processes from first principles. This paper proposes a comprehensive and self-contained review of ab initio molecular dynamics from a computational perspective and from first principles. Quantum mechanics is presented from a molecular dynamics perspective.