A semiempirical method for correcting configuration interaction potential energy surfaces

A. J. C. Varandas

doi:10.1063/1.456624

A semiempirical method for correcting configuration interaction potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.456624 ◽

1989 ◽

Vol 90 (8) ◽

pp. 4379-4391 ◽

Cited By ~ 58

Author(s):

A. J. C. Varandas

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Semiempirical Method ◽

Interaction Potential Energy ◽

Energy Surfaces

A theoretical study of cyclohexadiene/hexatriene photochemical interconversion: multireference configuration interaction potential energy surfaces and transition probabilities for the radiationless decays

Chemical Physics Letters ◽

10.1016/j.cplett.2004.11.111 ◽

2005 ◽

Vol 401 (4-6) ◽

pp. 487-491 ◽

Cited By ~ 43

Author(s):

Hiroyuki Tamura ◽

Shinkoh Nanbu ◽

Hiroki Nakamura ◽

Toshimasa Ishida

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

Transition Probabilities ◽

Interaction Potential Energy ◽

Energy Surfaces

Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1429-6 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 18

Author(s):

Lawrence B. Harding ◽

Stephen J. Klippenstein ◽

Hans Lischka ◽

Ron Shepard

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Interaction Potential Energy ◽

Energy Surfaces

Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction

Highlights in Theoretical Chemistry - Thom H. Dunning, Jr. ◽

10.1007/978-3-662-47051-0_10 ◽

2013 ◽

pp. 115-121

Author(s):

Lawrence B. Harding ◽

Stephen J. Klippenstein ◽

Hans Lischka ◽

Ron Shepard

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Interaction Potential Energy ◽

Energy Surfaces

Stacking interaction potential energy surfaces of square-planar metal complexes containing chelate rings

Computational Chemistry - Advances in Inorganic Chemistry ◽

10.1016/bs.adioch.2018.11.002 ◽

2019 ◽

pp. 159-189 ◽

Cited By ~ 3

Author(s):

Jelena P. Blagojević Filipović ◽

Michael B. Hall ◽

Snežana D. Zarić

Keyword(s):

Potential Energy ◽

Metal Complexes ◽

Interaction Potential ◽

Potential Energy Surfaces ◽

Stacking Interaction ◽

Square Planar ◽

Interaction Potential Energy ◽

Energy Surfaces ◽

Chelate Rings

Semiclassical calculation of the vibrational structure of theB̃ 1BuRydberg state oftrans‐di‐imide fromabinitioconfiguration interaction potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.456924 ◽

1989 ◽

Vol 91 (5) ◽

pp. 3027-3035 ◽

Cited By ~ 2

Author(s):

Gerrit C. Groenenboom ◽

Joop H. van Lenthe ◽

Henk M. Buck

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Potential Energy Surfaces ◽

Vibrational Structure ◽

Interaction Potential Energy ◽

Energy Surfaces

On the use of explicitly correlated treatment methods for the generation of accurate polyatomic –He/H2 interaction potential energy surfaces: The case of C3–He complex and generalization

The Journal of Chemical Physics ◽

10.1063/1.4890729 ◽

2014 ◽

Vol 141 (4) ◽

pp. 044308 ◽

Cited By ~ 16

Author(s):

M. M. Al Mogren ◽

O. Denis-Alpizar ◽

D. Ben Abdallah ◽

T. Stoecklin ◽

P. Halvick ◽

...

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Potential Energy Surfaces ◽

Treatment Methods ◽

Explicitly Correlated ◽

Interaction Potential Energy ◽

Energy Surfaces

Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Molecular Physics ◽

10.1080/00268970050177585 ◽

2000 ◽

Vol 98 (21) ◽

pp. 1677-1690 ◽

Cited By ~ 1

Author(s):

Alexander O. Mitrushenkov, Paolo Palmieri, Cr

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Numerical Techniques ◽

Energy Surfaces

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

The Journal of Chemical Physics ◽

10.1063/1.4857335 ◽

2014 ◽

Vol 140 (2) ◽

pp. 024112 ◽

Cited By ~ 68

Author(s):

Xiaolei Zhu ◽

David R. Yarkony

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Degrees Of Freedom ◽

State Representation ◽

Large Systems ◽

Energy Surfaces ◽

Internal Degrees Of Freedom

Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.430985 ◽

1975 ◽

Vol 62 (9) ◽

pp. 3488 ◽

Cited By ~ 39

Author(s):

Per Siegbahn

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Ground State ◽

Potential Energy Surfaces ◽

Large Scale ◽

Energy Surfaces

Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis

Chemical Physics Letters ◽

10.1016/0009-2614(84)80042-1 ◽

1984 ◽

Vol 105 (4) ◽

pp. 363-369 ◽

Cited By ~ 59

Author(s):

Franklin B. Brown ◽

Isaiah Shavitt ◽

Ron Shepard

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Double Zeta ◽

Interaction Treatment ◽

Double Zeta Basis ◽

Energy Surfaces