Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4767436 ◽

2012 ◽

Vol 137 (20) ◽

pp. 204108 ◽

Author(s):

J. P. Coe ◽

M. J. Paterson

Keyword(s):

Monte Carlo ◽

Perturbation Theory ◽

Configuration Interaction ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Natural Orbitals ◽

Second Order Perturbation Theory

Download Full-text

Publisher's Note: “Development of Monte Carlo configuration interaction: Natural orbitals and second-order perturbation theory” [J. Chem. Phys. 137, 204108 (2012)]

The Journal of Chemical Physics ◽

10.1063/1.4809588 ◽

2013 ◽

Vol 138 (20) ◽

pp. 209903 ◽

Author(s):

J. P. Coe ◽

M. J. Paterson

Keyword(s):

Monte Carlo ◽

Perturbation Theory ◽

Configuration Interaction ◽

Chem Phys ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Natural Orbitals ◽

Second Order Perturbation Theory

Download Full-text

Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

Journal of the American Chemical Society ◽

10.1021/ja00213a010 ◽

1988 ◽

Vol 110 (5) ◽

pp. 1388-1393 ◽

Author(s):

Emmanuel D. Simandiras ◽

Roger D. Amos ◽

Nicholas C. Handy ◽

Timothy J. Lee ◽

Julia E. Rice ◽

...

Keyword(s):

Perturbation Theory ◽

Ethylene Oxide ◽

Configuration Interaction ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Interaction Theory ◽

Second Order Perturbation Theory

Download Full-text

Multiconfigurational Second-Order Perturbation Theory with Frozen Natural Orbitals Extended to the Treatment of Photochemical Problems

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00479 ◽

2015 ◽

Vol 11 (8) ◽

pp. 3772-3784 ◽

Author(s):

Javier Segarra-Martí ◽

Marco Garavelli ◽

Francesco Aquilante

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Natural Orbitals ◽

Second Order Perturbation Theory

Download Full-text

Comparing Vibrationally Averaged Nuclear Shielding Constants by Quantum Diffusion Monte Carlo and Second-Order Perturbation Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b00036 ◽

2016 ◽

Vol 120 (8) ◽

pp. 1297-1306 ◽

Author(s):

Yee-Hong Ng ◽

Ryan P. A. Bettens

Keyword(s):

Monte Carlo ◽

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Quantum Diffusion ◽

Diffusion Monte Carlo ◽

Shielding Constants ◽

Nuclear Shielding ◽

Second Order Perturbation Theory

Download Full-text

Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

The Journal of Chemical Physics ◽

10.1063/1.4963019 ◽

2016 ◽

Vol 145 (12) ◽

pp. 124115 ◽

Author(s):

Filipe Menezes ◽

Daniel Kats ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Natural Orbitals ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

Download Full-text

An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen

The Journal of Physical Chemistry A ◽

10.1021/jp034669e ◽

2003 ◽

Vol 107 (29) ◽

pp. 5611-5616 ◽

Author(s):

Micah L. Abrams ◽

C. David Sherrill

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

Download Full-text

Multireference configuration interaction and second-order perturbation theory calculations for the 1 3A″, 1 1A″, and 1 1A′ electronic states of vinylnitrene and vinylphosphinidene

Chemical Physics Letters ◽

10.1016/0009-2614(96)00865-2 ◽

1996 ◽

Vol 260 (1-2) ◽

pp. 7-14 ◽

Author(s):

Vudhichai Parasuk ◽

Christopher J. Cramer

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Electronic States ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

Download Full-text

Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)

The Journal of Chemical Physics ◽

10.1063/1.5097644 ◽

2019 ◽

Vol 150 (21) ◽

pp. 214107 ◽

Author(s):

Daniel Kats ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Natural Orbitals ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

Download Full-text

ChemInform Abstract: Second-Order Perturbation Theory and Configuration Interaction Theory Applied to Medium-Sized Molecules: Cyclopropane, Ethylenimine, Ethylene Oxide, Fluoroethane, and Acetaldehyde.

10.1002/chin.198826062 ◽

1988 ◽

Vol 19 (26) ◽

Author(s):

E. D. SIMANDIRAS ◽

R. D. AMOS ◽

N. C. HANDY ◽

T. J. LEE ◽

J. E. RICE ◽

...

Keyword(s):

Perturbation Theory ◽

Ethylene Oxide ◽

Configuration Interaction ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Interaction Theory ◽

Second Order Perturbation Theory

Download Full-text

Statistics of Smoothed Cosmic Fields in Perturbation Theory. I. Formulation and Useful Formulae in Second‐Order Perturbation Theory

The Astrophysical Journal ◽

10.1086/345521 ◽

2003 ◽

Vol 584 (1) ◽

pp. 1-33 ◽

Author(s):

Takahiko Matsubara

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

Download Full-text