Configuration interaction procedure based on the calculation of perturbation theory natural orbitals: Applications to H2 and LiH

Albert K. Q. Siu; Edward F. Hayes

doi:10.1063/1.1681646

Configuration interaction procedure based on the calculation of perturbation theory natural orbitals: Applications to H2 and LiH

The Journal of Chemical Physics ◽

10.1063/1.1681646 ◽

1974 ◽

Vol 61 (1) ◽

pp. 37-40 ◽

Cited By ~ 15

Author(s):

Albert K. Q. Siu ◽

Edward F. Hayes

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Natural Orbitals

Download Full-text

Iterative natural orbitals for configuration interaction using perturbation theory

Theoretica Chimica Acta ◽

10.1007/bf00551172 ◽

1977 ◽

Vol 44 (3) ◽

pp. 305-313 ◽

Cited By ~ 6

Author(s):

Jawed A. Jafri ◽

Jerry L. Whitten

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Natural Orbitals

Download Full-text

Extrapolation in configuration interaction calculations using perturbation theory natural orbitals: Applications to H2O and HeH2+

The Journal of Chemical Physics ◽

10.1063/1.438110 ◽

1979 ◽

Vol 71 (1) ◽

pp. 124-128 ◽

Cited By ~ 2

Author(s):

Phil Pendergast ◽

Glenn O. Morrell ◽

Edward F. Hayes

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Natural Orbitals ◽

Configuration Interaction Calculations

Download Full-text

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 ◽

Cited By ~ 24

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 ◽

Cited By ~ 1

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

Application of perturbation theory in large configuration interaction calculations

Chemical Physics Letters ◽

10.1016/0009-2614(76)80172-8 ◽

1976 ◽

Vol 37 (1) ◽

pp. 110-114 ◽

Cited By ~ 13

Author(s):

P.J. Fortune ◽

Bruce J. Rosenberg

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Configuration Interaction Calculations

Download Full-text

PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states

The Journal of Chemical Physics ◽

10.1063/1.430637 ◽

1975 ◽

Vol 62 (4) ◽

pp. 1225-1234 ◽

Cited By ~ 264

Author(s):

R. Ahlrichs ◽

H. Lischka ◽

V. Staemmler ◽

W. Kutzelnigg

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Closed Shell ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

Download Full-text

Perspective on “Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems”

Theoretical Chemistry Accounts ◽

10.1007/978-3-662-10421-7_47 ◽

2000 ◽

pp. 317-321

Author(s):

Michael A. Robb

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Theoretical Approach ◽

Molecular Systems

Download Full-text

Calculations of neon nuclear-spin optical rotation, Verdet and hyperfine constants with configuration-interaction many-body perturbation theory

The European Physical Journal D ◽

10.1140/epjd/e2019-90431-7 ◽

2019 ◽

Vol 73 (7) ◽

Cited By ~ 1

Author(s):

Igor Savukov ◽

Dmytro Filin ◽

Yue Zhu ◽

Rafael Castro ◽

Christian Hilty

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Nuclear Spin ◽

Optical Rotation ◽

Many Body ◽

Hyperfine Constants ◽

Many Body Perturbation Theory

Download Full-text

Local explicitly correlated second-order Møller–Plesset perturbation theory with pair natural orbitals

The Journal of Chemical Physics ◽

10.1063/1.3624370 ◽

2011 ◽

Vol 135 (7) ◽

pp. 074107 ◽

Cited By ~ 72

Author(s):

David P. Tew ◽

Benjamin Helmich ◽

Christof Hättig

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Natural Orbitals ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

PNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom

The Journal of Chemical Physics ◽

10.1063/1.431073 ◽

1975 ◽

Vol 63 (1) ◽

pp. 455-463 ◽

Cited By ~ 108

Author(s):

R. Ahlrichs ◽

F. Keil ◽

H. Lischka ◽

W. Kutzelnigg ◽

V. Staemmler

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

Download Full-text