Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces

2009 ◽  
Vol 130 (19) ◽  
pp. 194110 ◽  
Author(s):  
Karol Kowalski
Keyword(s):  
Excited State ◽  
Method Of Moments ◽  
Potential Energy Surfaces ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Vertical Excitation ◽  
State Potential ◽  
Nested Variant ◽  
Energy Surfaces ◽  
Vertical Excitation Energies

Accuracy of Coupled Cluster Excited State Potential Energy Surfaces

2018 ◽  
Vol 14 (11) ◽  
pp. 5859-5869 ◽  
Author(s):  
Attila Tajti ◽  
John F. Stanton ◽  
Devin A. Matthews ◽  
Péter G. Szalay
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Coupled Cluster ◽  
State Potential ◽  
Energy Surfaces

scholarly journals Assessing the accuracy of simplified coupled cluster methods for electronic excited states in f0 actinide compounds

2019 ◽  
Vol 21 (35) ◽  
pp. 19039-19053
Author(s):  
Artur Nowak ◽  
Paweł Tecmer ◽  
Katharina Boguslawski
Keyword(s):  
Excited States ◽  
Potential Energy Surfaces ◽  
Electronic Excitation ◽  
Closed Shell ◽  
Coupled Cluster ◽  
Excitation Energies ◽  
Electronic Excited States ◽  
State Potential ◽  
Energy Surfaces ◽  
Cluster Methods

We scrutinize the performance of different variants of equation of motion coupled cluster (EOM-CC) methods to predict electronic excitation energies and excited state potential energy surfaces in closed-shell actinide species.

Resolving the Quadruple Bonding Conundrum in C2 Using Insights Derived from Excited State Potential Energy Surfaces: A Molecular Orbital Perspective

2019 ◽  
Author(s):  
Ishita Bhattacharjee ◽  
Debashree Ghosh ◽  
Ankan Paul
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Molecular Orbital ◽  
High Spin ◽  
Potential Energy Surfaces ◽  
Valence Bond ◽  
Deep Minimum ◽  
State Potential ◽  
Energy Surfaces ◽  
Mo Theory

The question of quadruple bonding in C<sub>2</sub> has emerged as a hot button issue, with opinions sharply divided between the practitioners of Valence Bond (VB) and Molecular Orbital (MO) theory. Here, we have systematically studied the Potential Energy Curves (PECs) of low lying high spin sigma states of C<sub>2</sub>, N<sub>2</sub> and Be<sub>2</sub> and HC≡CH using several MO based techniques such as CASSCF, RASSCF and MRCI. The analyses of the PECs for the<sup> 2S+1</sup>Σ<sub>g/u</sub> (with 2S+1=1,3,5,7,9) states of C<sub>2</sub> and comparisons with those of relevant dimers and the respective wavefunctions were conducted. We contend that unlike in the case of N<sub>2</sub> and HC≡CH, the presence of a deep minimum in the <sup>7</sup>Σ state of C<sub>2</sub> and CN<sup>+</sup> suggest a latent quadruple bonding nature in these two dimers. Hence, we have struck a reconciliatory note between the MO and VB approaches. The evidence provided by us can be experimentally verified, thus providing the window so that the narrative can move beyond theoretical conjectures.

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