Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

2016 ◽  
Vol 145 (11) ◽  
pp. 114101 ◽  
Author(s):  
Dipayan Datta ◽  
Simone Kossmann ◽  
Frank Neese
Keyword(s):  
Molecular Properties ◽  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Energy Derivatives ◽  
First Order ◽  
Analytic Energy Derivatives ◽  
Local Pair

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

2015 ◽  
Vol 11 (4) ◽  
pp. 1525-1539 ◽  
Author(s):  
Dimitrios G. Liakos ◽  
Manuel Sparta ◽  
Manoj K. Kesharwani ◽  
Jan M. L. Martin ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Local Pair

scholarly journals 57Fe Mössbauer parameters from domain based local pair-natural orbital coupled-cluster theory

2020 ◽  
Vol 153 (20) ◽  
pp. 204101
Author(s):  
Dipayan Datta ◽  
Masaaki Saitow ◽  
Barbara Sandhöfer ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
57Fe Mössbauer ◽  
Local Pair ◽  
Mössbauer Parameters

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
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