Third and Fourth Derivatives of the Hartree-Fock Energy: Formalism and Applications

1986 ◽  
pp. 79-93 ◽  
Author(s):  
J. F. Gaw ◽  
N. C. Handy
Keyword(s):  
Hartree Fock ◽  
Derivatives Of

Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

2015 ◽  
Vol 113 (13-14) ◽  
pp. 1961-1977 ◽  
Author(s):  
Dmytro Bykov ◽  
Taras Petrenko ◽  
Róbert Izsák ◽  
Simone Kossmann ◽  
Ute Becker ◽  
...  
Keyword(s):  
Detailed Analysis ◽  
Efficient Implementation ◽  
Hartree Fock ◽  
Second Derivatives ◽  
Derivatives Of

Geometry optimizations with the incremental molecular fragmentation method

2018 ◽  
Vol 17 (05) ◽  
pp. 1850037 ◽  
Author(s):  
Oinam Romesh Meitei ◽  
Andreas Heßelmann
Keyword(s):  
Nuclear Energy ◽  
Energy Surface ◽  
Chem Phys ◽  
Theory Method ◽  
Molecular Fragmentation ◽  
Hartree Fock ◽  
Moller Plesset ◽  
Derivatives Of ◽  
Plesset Perturbation Theory ◽  
The Imf

Nuclear energy gradients for the incremental molecular fragmentation (IMF) method presented in our previous work [Meitei OR, Heßelmann A, Molecular energies from an incremental fragmentation method, J Chem Phys 144(8):084109, 2016] have been derived. Using the second-order Møller–Plesset perturbation theory method to describe the bonded and nonbonded energy and gradient contributions and the uncorrelated Hartree–Fock method to describe the correction increment, it is shown that the IMF gradient can be easily computed by a sum of the underlying individual derivatives of the energy contributions. The performance of the method has been compared against the supermolecular method by optimizing the structures of a range of polyglycine molecules with up to 36 glycine residues in the chain. It is shown that with a sensible set of parameters used in the fragmentation the supermolecular structures can be fairly well reproduced. In a few cases the optimization with the IMF method leads to structures that differ from the supermolecular ones. It was found, however, that these are more stable geometries also on the supermolecular potential energy surface.

scholarly journals General technique for analytical derivatives of post-projected Hartree-Fock

2017 ◽  
Vol 146 (7) ◽  
pp. 074104 ◽  
Author(s):  
Takashi Tsuchimochi ◽  
Seiichiro Ten-no
Keyword(s):  
General Technique ◽  
Hartree Fock ◽  
Analytical Derivatives ◽  
Derivatives Of

Force Constants and Dipole Moment Derivatives of Ammonia from Hartree‐Fock Calculations

1972 ◽  
Vol 57 (8) ◽  
pp. 3337-3340 ◽  
Author(s):  
Péter Pulay ◽  
Wilfried Meyer
Keyword(s):  
Dipole Moment ◽  
Force Constants ◽  
Hartree Fock ◽  
Derivatives Of

A Study of Reactivity of Model Compounds of Lignin Biopolymer

2021 ◽  
Vol 316 ◽  
pp. 75-80
Author(s):  
Oleg Kh. Karimov ◽  
Galina Yu. Kolchina ◽  
Eldar M. Movsumzade
Keyword(s):  
Aromatic Ring ◽  
Quantum Chemical ◽  
Density Functional ◽  
Nucleophilic Attack ◽  
Hydroxyl Group ◽  
Model Compounds ◽  
Hartree Fock ◽  
Quantitative Characteristics ◽  
Derivatives Of ◽  
Hybrid Density Functional

In the framework of method of the B3LYP hybrid density functional and the restricted Hartree-Fock method, quantum-chemical calculations of model compounds of lignin, i.e. derivatives of p-hydroxycinnamic alcohol were carried out. The structures and reactivity of coumaric, coniferyl and synapol alcohols were studied. Quantitative characteristics of the reactivity of these acids are given. It is found that the electronic structure of lignin is determined primarily by the charge distribution in its structural phenylpropane unit. In the molecules of all model compounds of lignin, the center for nucleophilic attack is the carbon of aromatic ring (E-ring) with a hydroxyl group, and in the molecule of synapol alcohol, this center is also the carbon of the aromatic ring (E-ring) with a methoxy group. In all three compounds, a center with an increased electron density appears on the Сβ carbon atom.

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