Third-Order Many-Body Expansion of OSV-MP2 Wave Function for Low-Order Scaling Analytical Gradient Computation

2021 ◽  
Author(s):  
Qiujiang Liang ◽  
Jun Yang
Keyword(s):  
Wave Function ◽  
Many Body ◽  
Third Order ◽  
Gradient Computation ◽  
Low Order

Correlation energy in triplet electronic states. Application of the many-body Rayleigh-Schrödinger perturbation theory in the restricted Roothaan-Hartree-Fock formalism

1981 ◽  
Vol 46 (6) ◽  
pp. 1324-1331 ◽  
Author(s):  
Petr Čársky ◽  
Ivan Hubač
Keyword(s):  
Wave Function ◽  
Perturbation Theory ◽  
Correlation Energy ◽  
Electronic States ◽  
Many Body ◽  
Third Order ◽  
Explicit Formulas ◽  
Hartree Fock ◽  
The Many ◽  
Schrödinger Perturbation

Explicit formulas over orbitals are given for the correlation energy in triplet electronic states of atoms and molecules. The formulas were obtained by means of the diagrammatic many-body Rayleigh-Schrodinger perturbation theory through third order assuming a single determinant restricted Roothaan-Hartree-Fock wave function. A numerical example is presented for the NH molecule.

Comparison of low-order multireference many-body perturbation theories

2005 ◽  
Vol 122 (13) ◽  
pp. 134105 ◽  
Author(s):  
Rajat K. Chaudhuri ◽  
Karl F. Freed ◽  
Gabriel Hose ◽  
Piotr Piecuch ◽  
Karol Kowalski ◽  
...  
Keyword(s):  
Many Body ◽  
Low Order
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