Performance of multireference and equation-of-motion coupled-cluster methods for potential energy surfaces of low-lying excited states: Symmetric and asymmetric dissociation of water

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Energy Surfaces ◽

Direct location of the minimum point on intersection seams of potential energy surfaces with equation-of-motion coupled-cluster methods

Molecular Physics ◽

10.1080/00268970701549397 ◽

2007 ◽

Vol 105 (19-22) ◽

pp. 2515-2525 ◽

Cited By ~ 14

Author(s):

Evgeny Epifanovsky ◽

Anna I. Krylov

Keyword(s):

Potential Energy ◽

Equation Of Motion ◽

Minimum Point ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Energy Surfaces ◽

Direct Location ◽

Can ordinary single-reference coupled-cluster methods describe potential energy surfaces with nearly spectroscopic accuracy? The renormalized coupled-cluster study of the vibrational spectrum of HF

The Journal of Chemical Physics ◽

10.1063/1.1400140 ◽

2001 ◽

Vol 115 (13) ◽

pp. 5796-5804 ◽

Cited By ~ 44

Author(s):

Piotr Piecuch ◽

Stanisław A. Kucharski ◽

Vladimir Špirko ◽

Karol Kowalski

Keyword(s):

Potential Energy ◽

Vibrational Spectrum ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Energy Surfaces ◽

Active-space symmetry-adapted-cluster configuration-interaction and equation-of-motion coupled-cluster methods for high accuracy calculations of potential energy surfaces of radicals

The Journal of Chemical Physics ◽

10.1063/1.2723121 ◽

2007 ◽

Vol 126 (16) ◽

pp. 164111 ◽

Cited By ~ 40

Author(s):

Yuhki Ohtsuka ◽

Piotr Piecuch ◽

Jeffrey R. Gour ◽

Masahiro Ehara ◽

Hiroshi Nakatsuji

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Equation Of Motion ◽

High Accuracy ◽

Coupled Cluster ◽

Cluster Configuration ◽

Space Symmetry ◽

Energy Surfaces ◽

The Construction of Semi-diabatic Potential Energy Surfaces of Excited States for Use in Excited State AIMD Studies by the Equation-of-Motion Coupled-Cluster Method

Bulletin of the Korean Chemical Society ◽

10.5012/bkcs.2003.24.6.712 ◽

2003 ◽

Vol 24 (6) ◽

pp. 712-716 ◽

Cited By ~ 2

Keyword(s):

Excited State ◽

Potential Energy ◽

Excited States ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

New Ab Initio Potential Energy Surfaces for NH3 Constructed from Explicitly Correlated Coupled-Cluster Methods

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.1c08717 ◽

2021 ◽

Author(s):

Oleg Egorov ◽

Michaël Rey ◽

Andrei V. Nikitin ◽

Dominika Viglaska

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Explicitly Correlated ◽

Energy Surfaces ◽

Dissociating N2: a multi-reference coupled cluster study on the potential energy surfaces of ground and excited states

Molecular Physics ◽

10.1080/00268970902724922 ◽

2009 ◽

Vol 107 (2) ◽

pp. 143-155 ◽

Cited By ~ 35

Author(s):

Anna Engels-Putzka ◽

Michael Hanrath

Keyword(s):

Potential Energy ◽

Excited States ◽

Coupled Cluster ◽

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Journal of Chemical Theory and Computation ◽

10.1021/ct500154k ◽

2014 ◽

Vol 10 (8) ◽

pp. 3074-3084 ◽

Cited By ~ 103

Author(s):

Samer Gozem ◽

Federico Melaccio ◽

Alessio Valentini ◽

Michael Filatov ◽

Miquel Huix-Rotllant ◽

...

Keyword(s):

Density Functional Theory ◽

Potential Energy ◽

Density Functional ◽

Equation Of Motion ◽

Conical Intersection ◽

Coupled Cluster ◽

Functional Theory ◽

Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method Yields Smooth and Internally Consistent Potential Energy Surfaces and Lifetimes for Molecular Resonances

The Journal of Physical Chemistry Letters ◽

10.1021/jz501515j ◽

2014 ◽

Vol 5 (17) ◽

pp. 3078-3085 ◽

Cited By ~ 30

Author(s):

Thomas-C. Jagau ◽

Anna I. Krylov

Keyword(s):

Potential Energy ◽

Equation Of Motion ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Potential Equation ◽

Molecular Resonances ◽

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

Journal of Chemical Theory and Computation ◽

10.1021/ct400460h ◽

2013 ◽

Vol 9 (10) ◽

pp. 4495-4506 ◽

Cited By ~ 60

Author(s):

Samer Gozem ◽

Federico Melaccio ◽

Roland Lindh ◽

Anna I. Krylov ◽

Alexander A. Granovsky ◽

...

Keyword(s):

Excited State ◽

Potential Energy ◽

Potential Energy Surface ◽

Energy Surface ◽

Equation Of Motion ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

State Potential ◽

Retinal Chromophore ◽

Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00459 ◽

2015 ◽

Vol 11 (9) ◽

pp. 4146-4153 ◽

Cited By ~ 61

Author(s):

Bo Peng ◽

Patrick J. Lestrange ◽

Joshua J. Goings ◽

Marco Caricato ◽

Xiaosong Li

Keyword(s):

Excited States ◽

Absorption Spectroscopy ◽

High Energy ◽

Equation Of Motion ◽

Coupled Cluster ◽

X Ray ◽

Coupled Cluster Methods ◽

Specific Equation ◽

Cluster Methods ◽

X Ray Absorption