Ebook: Møller-Plesset Perturbation Theory: From Small Molecule Methods to Methods for Thousands of Atoms
Author: Cremer D.
- Genre: Chemistry
- Tags: Химия и химическая промышленность, Квантовая химия
- Language: English
- pdf
29 pages.Contents:
Introduction
The Basis of Møller-Plesset Perturbation Theory
The Møller-Plesset Perturbation Operator
Second order Møller-Plesset (MP2) Perturbation Theory
Third order Møller-Plesset (MP3) Perturbation Theory
Fourth order Møller-Plesset (MP4) Perturbation Theory
Fifth and sixth order Møller-Plesset (MP5 and MP6) Perturbation Theory
MPn Perturbation Theory with larger order n
Development of MPn Methods with Low Order or Linear Scaling Properties
Direct and semidirect MP2
Resolution of the Identity and Density Fitting: RI/DF-MP2
Cholesky Decomposition: CD-MP2
Pseudospectral approach: PS-MP2
Dual basis approach: DB-MP2
Laplace Transformation: LT-MP2
Use of atomic orbitals: AO-MP2
Local character of electron correlation: LMP2
Divide and Conquer approach: DC-MP2
Fragment molecular orbital approach: FMO-MP2
Parallelization of MP2 programs
Combination methods and linear scaling
Improvement of Low Order MPn Methods
Spin-scaled MPn
Dispersion corrected MPn
Orbital optimized MP
Explicitly correlated MP
Conclusions and Outlook
Introduction
The Basis of Møller-Plesset Perturbation Theory
The Møller-Plesset Perturbation Operator
Second order Møller-Plesset (MP2) Perturbation Theory
Third order Møller-Plesset (MP3) Perturbation Theory
Fourth order Møller-Plesset (MP4) Perturbation Theory
Fifth and sixth order Møller-Plesset (MP5 and MP6) Perturbation Theory
MPn Perturbation Theory with larger order n
Development of MPn Methods with Low Order or Linear Scaling Properties
Direct and semidirect MP2
Resolution of the Identity and Density Fitting: RI/DF-MP2
Cholesky Decomposition: CD-MP2
Pseudospectral approach: PS-MP2
Dual basis approach: DB-MP2
Laplace Transformation: LT-MP2
Use of atomic orbitals: AO-MP2
Local character of electron correlation: LMP2
Divide and Conquer approach: DC-MP2
Fragment molecular orbital approach: FMO-MP2
Parallelization of MP2 programs
Combination methods and linear scaling
Improvement of Low Order MPn Methods
Spin-scaled MPn
Dispersion corrected MPn
Orbital optimized MP
Explicitly correlated MP
Conclusions and Outlook
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