scholarly journals Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

2019 ◽  
Vol 15 (3) ◽  
pp. 1616-1632 ◽  
Author(s):  
Ahmet Altun ◽  
Masaaki Saitow ◽  
Frank Neese ◽  
Giovanni Bistoni
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Local Energy ◽  
Natural Orbital ◽  
Energy Decomposition ◽  
Molecular Systems ◽  
Local Pair

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

2017 ◽  
Vol 146 (16) ◽  
pp. 164105 ◽  
Author(s):  
Masaaki Saitow ◽  
Ute Becker ◽  
Christoph Riplinger ◽  
Edward F. Valeev ◽  
Frank Neese
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Natural Orbital ◽  
Local Pair

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]

2020 ◽  
Vol 152 (2) ◽  
pp. 024116 ◽  
Author(s):  
Yang Guo ◽  
Christoph Riplinger ◽  
Dimitrios G. Liakos ◽  
Ute Becker ◽  
Masaaki Saitow ◽  
...  
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Natural Orbital ◽  
Local Pair

scholarly journals London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

2019 ◽  
Vol 21 (22) ◽  
pp. 11569-11577 ◽  
Author(s):  
Qing Lu ◽  
Frank Neese ◽  
Giovanni Bistoni
Keyword(s):  
Coupled Cluster ◽  
Local Energy ◽  
Energy Decomposition ◽  
Dispersion Effects ◽  
London Dispersion

The coupled-cluster-based local energy decomposition (LED) analysis is used to elucidate the nature of the TM–alkane interaction in alkane σ-complexes.

A domain-based local pair natural orbital implementation of the equation of motion coupled cluster method for electron attached states

2019 ◽  
Vol 150 (16) ◽  
pp. 164123 ◽  
Author(s):  
Achintya Kumar Dutta ◽  
Masaaki Saitow ◽  
Baptiste Demoulin ◽  
Frank Neese ◽  
Róbert Izsák
Keyword(s):  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair
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