Mller-Plesset Perturbation Theory

For more info about our services contact : help@bestpfe.com

Table of contents

Notice
Introduction
Theoretical background
Part I – Quantum theories for ground-state chemistry
1 Wave function theory
1.1 The Hartree-Fock Method
1.1.1 The Hartree-Fock equations
1.1.2 How to derive the HF equations
1.1.3 Spinless HF equations
1.1.4 Coulomb operator
1.1.5 Fermi or Exchange operator
1.1.6 The Self-Interaction (SI) Error and Why the HF scheme is SI-free
1.1.7 RPN linearization of the HF equations
1.1.8 Switching to the standard form
1.1.9 Orbital energies
1.1.10 Koopman’s theorem
1.2 The correlation energy problem
1.3 Accurate electron correlation: hints on post-HF methods
1.3.1 Conguration Interaction
1.3.2 Coupled Cluster
1.3.3 Mller-Plesset Perturbation Theory
1.3.4 Multireference Ansatze
2 Density Functional Theory
2.1 Density operators, reduced and spinless density matrices
2.2 The Hohenberg-Kohn theorems
2.2.1 v- and N-representability of the electron density
2.3 The Levy-Lieb constrained-search
2.4 The Kohn-Sham formulation of DFT
2.5 The adiabatic connection and the XC hole
2.6 The Self-Interaction error and the HF/KS method
2.7 Exchange-correlation functional approximations
2.8 Global hybrid functionals
2.9 Including electron correlation into DFT
2.9.1 The Stairway to Heaven of dispersion
3 Periodic quantum calculations
3.1 Reciprocal lattice and rst Brillouin Zone
3.2 From local GTFs Basis-Set to Bloch Functions
3.3 Crystalline Orbitals
Part II – Excited-state properties and multiscale methods
4 Time-Dependent Density Functional Theory
4.1 Time-dependent KS equations: RG theorems
4.2 Linear response theory in TD-DFT
4.3 Excitation energies and oscillator strengths
5 Multiscale methods
5.1 Environmental eects
Applications
Conspectus
References
6 Polymorphism and stability of p-diiodobenzene and oxalyl dihy- drazide
6.1 p-diiodobenzene (p-DIB)
6.1.1 Relative stability of p-DIB
6.1.2 Structural parameters
6.2 Oxalyl dihydrazide (ODH)
6.2.1 Crystal structure optimizations
6.2.2 Relative Stability of ODH
7 Unveiling the polymorphism of [(p-cymene)Ru(kN-INA)Cl2]
7.1 Introduction
7.2 Computational Methodologies
7.3 1 and 1H2O crystal forms
7.3.1 Structural parameters: cell constants.
7.3.2 Intra- and inter- molecular parameters.
7.3.3 13C and 1H NMR calculations.
7.4 1 polymorph
7.4.1 Structural parameters.
7.4.2 13C and 1H NMR calculations.
7.5 1 polymorph
7.5.1 Comparison with the other forms
7.5.2 Structural parameters
7.5.3 13C and 1H NMR calculations
8 Investigating the optical features of thermochromic salicylidene anyline
8.1 Introduction
8.2 Computational protocol
8.3 polymorph: structural and electronic behaviour
8.3.1 Intra- and inter- molecular properties
8.4 Optical features: UV-Visible absorption
References