Force Constants and Dipole‐Moment Derivatives of Molecules from Perturbed Hartree–Fock Calculations. II. Applications to Limited Basis‐Set SCF–MO Wavefunctions

1968 ◽  
Vol 49 (4) ◽  
pp. 1730-1739 ◽  
Author(s):  
J. Gerratt ◽  
I. M. Mills
Keyword(s):  
Dipole Moment ◽  
Force Constants ◽  
Basis Set ◽  
Hartree Fock ◽  
Limited Basis ◽  
Derivatives Of

Analytic derivative theory based on the Hellmann–Feynman theorem

1992 ◽  
Vol 70 (2) ◽  
pp. 434-442 ◽  
Author(s):  
K. Hirao
Keyword(s):  
Present Theory ◽  
Basis Functions ◽  
Force Constants ◽  
Basis Set ◽  
Energy Derivatives ◽  
First Order ◽  
Hartree Fock ◽  
Derivative Method ◽  
Derivatives Of ◽  
Feynman Theorem

General formulae for the second, third, and fourth derivatives of the energy with respect to the nuclear coordinates of a molecule are derived from the Hellmann–Feynman theorem. Hurley's condition is used to obtain approximations to the first-order wavefunction, from which the second, third, and fourth energies can be obtained, leading to quadratic, cubic, and quartic force constants. The procedure is equivalent to minimizing the derivative energy by perturbed variation techniques. The expressions for these higher energy derivatives are much simpler than those of the direct analytic derivative method. The electrostatic calculation involves only one-electron integrals. The coupled Hartree–Fock equations to obtain the wavefunction derivatives become much simpler. The present theory provides a great conceptual simplification. However, the theory is correct only if the basis set is complete or basis functions are independent of the perturbation. Keywords: analytic derivative theory, Hellmann–Feynman theorem, force constants, the curvature theorem.

Limited-Basis-Set Hartree-Fock Theory of NiF64−

1969 ◽  
Vol 180 (2) ◽  
pp. 385-395 ◽  
Author(s):  
H. M. Gladney ◽  
A. Veillard
Keyword(s):  
Basis Set ◽  
Hartree Fock ◽  
Limited Basis

scholarly journals QUANTUM CHEMICAL MODELING OF THE MECHANISM OF ACTION OF INHIBITORS OF CORROSION AND HYDROGEN ABSORPTION OF STEEL AT PRESENCE OF SRB (BASED ON 1,4-QUINONE DERIVATIVES)

2017 ◽  
Vol 17 (2) ◽  
pp. 184-189
Author(s):  
G.S. Beloglazov ◽  
S.A. Teryusheva ◽  
S.M. Beloglazov
Keyword(s):  
Mechanism Of Action ◽  
Quantum Chemical ◽  
Hydrogen Absorption ◽  
Basis Set ◽  
Chemical Characteristics ◽  
Chemical Modeling ◽  
Hartree Fock ◽  
Derivatives Of ◽  
Quantum Chemical Computations ◽  
Steel St3

The results of quantum chemical computations of isolated molecules(derivatives of 1,4-quinone) performed by using restricted Hartree-Fock (RHF)method with the aid of Gaussian94 software in 3-21G basis set, are reported.Correlation coefficients between quantum chemical characteristics (QCC) of themolecules of inhibitors of corrosion and hydrogen absorption of steel St3 andexperimentally measured efficiencies of such species as the inhibitors in SRBcontaining media, have been calculated.

How Important are High-Level ab initio Treatments for the Interaction Dipole Moment and Polarizability of Hene?

2005 ◽  
Vol 1 (3) ◽  
pp. 117-121 ◽  
Author(s):  
Panaghiotis Karamanis ◽  
George Maroulis
Keyword(s):  
Dipole Moment ◽  
Basis Set ◽  
Coupled Cluster ◽  
Hartree Fock ◽  
Cluster Calculations ◽  
Interaction Dipole Moment ◽  
Moller Plesset ◽  
High Level ◽  
Plesset Perturbation Theory ◽  
Coupled Cluster Calculations

We report calculations of the interaction dipole moment and polarizability for the HeNe heterodiatom. Our results are extracted from finite-field Møller-Plesset perturbation theory and coupled cluster calculations with a large, flexible Gaussian-type basis set. At post-Hartree-Fock level, the interaction dipole moment is method-sensitive for relatively short internuclear separations R/a0 while the interaction polarizability becomes rapidly method-insensitive for R/a0 > 2.5.

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