Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

Tetsuya Sakata; Yukio Kawashima; Haruyuki Nakano

doi:10.1021/jp1019872

Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp1019872 ◽

2010 ◽

Vol 114 (47) ◽

pp. 12363-12368 ◽

Cited By ~ 11

Author(s):

Tetsuya Sakata ◽

Yukio Kawashima ◽

Haruyuki Nakano

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Multireference Perturbation Theory

Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals

The Journal of Chemical Physics ◽

10.1063/5.0007198 ◽

2020 ◽

Vol 152 (24) ◽

pp. 244105

Author(s):

Shovan Manna ◽

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited States ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory

Excited States in Metal Oxides by Configuration Interaction and Multireference Perturbation Theory

New Trends in Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46950-2_13 ◽

2000 ◽

pp. 227-245 ◽

Cited By ~ 2

Author(s):

Carmen Sousa ◽

Coen De Graaf ◽

Francesc Illas ◽

Gianfranco Pacchioni

Keyword(s):

Perturbation Theory ◽

Metal Oxides ◽

Excited States ◽

Configuration Interaction ◽

Multireference Perturbation Theory

Multireference perturbation theory (MRPT2) study on N2O capture and activation by excited states of Rh atom and cation

Chemical Physics Letters ◽

10.1016/j.cplett.2010.05.091 ◽

2010 ◽

Vol 494 (4-6) ◽

pp. 223-227 ◽

Cited By ~ 5

Author(s):

Enrique Poulain ◽

Oscar Olvera-Neria ◽

Virineya Bertin

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Multireference Perturbation Theory

The 1Δg Dioxygen Ene Reaction with Propene: A Density Functional and Multireference Perturbation Theory Mechanistic Study

Chemistry - A European Journal ◽

10.1002/chem.200204522 ◽

2003 ◽

Vol 9 (11) ◽

pp. 2616-2626 ◽

Cited By ~ 13

Author(s):

Andrea Maranzana ◽

Giovanni Ghigo ◽

Glauco Tonachini

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Mechanistic Study ◽

Multireference Perturbation Theory ◽

Ene Reaction

Convergence behavior of multireference perturbation theory: Forced degeneracy and optimization partitioning applied to the beryllium atom

Physical Review A ◽

10.1103/physreva.54.343 ◽

1996 ◽

Vol 54 (1) ◽

pp. 343-356 ◽

Cited By ~ 53

Author(s):

James P. Finley ◽

Rajat K. Chaudhuri ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Multireference Perturbation Theory ◽

Convergence Behavior

Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1697371 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11564-11577 ◽

Cited By ~ 62

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Multireference Perturbation Theory ◽

Resonance Raman Spectra ◽

Dependent Density

Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specic Multireference Perturbation Theory

Concepts and Methods in Modern Theoretical Chemistry ◽

10.1201/b14048-14 ◽

2016 ◽

pp. 156-171

Keyword(s):

Perturbation Theory ◽

Hydrogen Halide ◽

Multireference Perturbation Theory ◽

Spectroscopic Parameters

Diagrammatic perturbation theory: the contribution of triply excited states to correlation energies

Journal of Physics B Atomic and Molecular Physics ◽

10.1088/0022-3700/13/7/525 ◽

1980 ◽

Vol 13 (7) ◽

pp. 1505-1505 ◽

Cited By ~ 7

Author(s):

S Wilson ◽

V R Saunders

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Diagrammatic Perturbation Theory

The role of atomic excited states of Au on N2O capture and activation: A multireference second-order perturbation theory study

The Journal of Chemical Physics ◽

10.1063/1.3521269 ◽

2010 ◽

Vol 133 (24) ◽

pp. 244306 ◽

Cited By ~ 4

Author(s):

Oscar Olvera-Neria ◽

Virineya Bertin ◽

Enrique Poulain

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Second Order Perturbation Theory

Investigation of Low-Lying States of Oxygen Molecule via Second-Order Multireference Perturbation Theory: A State-Specific Approach

The Journal of Physical Chemistry A ◽

10.1021/jp810910n ◽

2009 ◽

Vol 113 (20) ◽

pp. 5972-5984 ◽

Cited By ~ 12

Author(s):

Sudip Chattopadhyay ◽

Uttam Sinha Mahapatra ◽

Rajat K. Chaudhuri

Keyword(s):

Perturbation Theory ◽

Oxygen Molecule ◽

Second Order ◽

Multireference Perturbation Theory ◽

Specific Approach