Similarity transformed equation of motion coupled-cluster theory based on an unrestricted Hartree-Fock reference for applications to high-spin open-shell systems

2017 ◽  
Vol 147 (17) ◽  
pp. 174104 ◽  
Author(s):  
Lee M. J. Huntington ◽  
Martin Krupička ◽  
Frank Neese ◽  
Róbert Izsák
Keyword(s):  
High Spin ◽  
Open Shell ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Hartree Fock

Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems

1994 ◽  
Vol 100 (5) ◽  
pp. 3706-3716 ◽  
Author(s):  
Pavel Neogrády ◽  
Miroslav Urban ◽  
Ivan Hubac̆
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Hartree Fock

Towards a spin-adapted coupled-cluster theory for high-spin open-shell states

2006 ◽  
Vol 124 (12) ◽  
pp. 124105 ◽  
Author(s):  
Miriam Heckert ◽  
Oliver Heun ◽  
Jürgen Gauss ◽  
Péter G. Szalay
Keyword(s):  
High Spin ◽  
Open Shell ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

Coupled cluster theory for high spin, open shell reference wave functions

1993 ◽  
Vol 99 (7) ◽  
pp. 5219-5227 ◽  
Author(s):  
Peter J. Knowles ◽  
Claudia Hampel ◽  
Hans‐Joachim Werner
Keyword(s):  
High Spin ◽  
Open Shell ◽  
Wave Functions ◽  
Reference Wave ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory

scholarly journals Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory

2017 ◽  
Vol 13 (11) ◽  
pp. 5572-5581 ◽  
Author(s):  
J. Coleman Howard ◽  
James C. Womack ◽  
Jacek Dziedzic ◽  
Chris-Kriton Skylaris ◽  
Benjamin P. Pritchard ◽  
...  
Keyword(s):  
Excited States ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Electronically Excited States ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Dielectric Model ◽  
Electronically Excited
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