Analytic first derivatives for a spin-adapted open-shell coupled cluster theory: Evaluation of first-order electrical properties

2014 ◽  
Vol 141 (10) ◽  
pp. 104102 ◽  
Author(s):  
Dipayan Datta ◽  
Jürgen Gauss
Keyword(s):  
Electrical Properties ◽  
Open Shell ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
First Order ◽  
Theory Evaluation

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

Implementation of the incremental scheme for one-electron first-order properties in coupled-cluster theory

2009 ◽  
Vol 131 (15) ◽  
pp. 154102 ◽  
Author(s):  
Joachim Friedrich ◽  
Sonia Coriani ◽  
Trygve Helgaker ◽  
Michael Dolg
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
First Order ◽  
Incremental Scheme

Spin adapted restricted open shell coupled cluster theory. Linear version

1992 ◽  
Vol 97 (7) ◽  
pp. 5074-5080 ◽  
Author(s):  
Pavel Neogrády ◽  
Miroslav Urban ◽  
Ivan Hubač
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Linear Version
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