Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time

2013 ◽  
Vol 117 (42) ◽  
pp. 12972-12978 ◽  
Author(s):  
Edward G. Hohenstein ◽  
Sara I. L. Kokkila ◽  
Robert M. Parrish ◽  
Todd J. Martínez
Keyword(s):  
Electronic Excitation ◽  
Equation Of Motion ◽  
Second Order ◽  
Coupled Cluster ◽  
Excitation Energies

scholarly journals Partition of electronic excitation energies: the IQA/EOM-CCSD method

2019 ◽  
Vol 21 (25) ◽  
pp. 13428-13439 ◽  
Author(s):  
Alberto Fernández-Alarcón ◽  
José Luis Casals-Sainz ◽  
José Manuel Guevara-Vela ◽  
Aurora Costales ◽  
Evelio Francisco ◽  
...  
Keyword(s):  
Electronic Excitation ◽  
Noncovalent Interactions ◽  
Equation Of Motion ◽  
Electronic Energy ◽  
Molecular Cluster ◽  
Coupled Cluster ◽  
Energy Partition ◽  
Excitation Energies ◽  
Coupled Cluster Theory ◽  
Interacting Quantum Atoms

We put together equation of motion coupled cluster theory and the interacting quantum atoms electronic energy partition to determine how an absorbed photon changes atomic energies as well as covalent and noncovalent interactions within a molecule or molecular cluster.

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