An EOM-CCSD-PCM Benchmark for Electronic Excitation Energies of Solvated Molecules

2016 ◽  
Vol 13 (1) ◽  
pp. 117-124 ◽  
Author(s):  
Sijin Ren ◽  
Joseph Harms ◽  
Marco Caricato
Keyword(s):  
Electronic Excitation ◽  
Excitation Energies ◽  
Solvated Molecules

Electronic Excitation Energies of ZniOiClusters

2003 ◽  
Vol 125 (31) ◽  
pp. 9494-9499 ◽  
Author(s):  
Jon M. Matxain ◽  
Jose M. Mercero ◽  
Joseph E. Fowler ◽  
Jesus M. Ugalde
Keyword(s):  
Electronic Excitation ◽  
Excitation Energies

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

Excitation Energies from a Partially Spin-Restricted Wave Function

2007 ◽  
Vol 3 (1) ◽  
pp. 65-69 ◽  
Author(s):  
V.N. Glushkov
Keyword(s):  
Wave Function ◽  
Excited States ◽  
Electron Correlation ◽  
Electronic Excitation ◽  
Slater Determinant ◽  
Molecular Orbitals ◽  
Reference Configuration ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Natural Base

A singe Slater determinant consisting of restricted and unrestricted, in spins, parts is proposed to construct a reference configuration for singlet excited states having the same symmetry as the ground one. A partially restricted Hartree-Fock approach is developed to derive amended equations determining the spatial molecular orbitals for singlet excited states. They present the natural base to describe the electron correlation in excited states using the wellestablished spin-annihilated perturbation theories. The efficiency of the proposed method is demonstrated by calculations of electronic excitation energies for the Be atom and LiH molecule.

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