scholarly journals Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

2018 ◽  
Vol 148 (1) ◽  
pp. 011101 ◽  
Author(s):  
Yang Guo ◽  
Christoph Riplinger ◽  
Ute Becker ◽  
Dimitrios G. Liakos ◽  
Yury Minenkov ◽  
...  
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

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

Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method

2019 ◽  
Vol 21 (9) ◽  
pp. 5022-5038 ◽  
Author(s):  
Jakub Lang ◽  
Jiří Brabec ◽  
Masaaki Saitow ◽  
Jiří Pittner ◽  
Frank Neese ◽  
...  
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

In this article we report an implementation of the perturbative triples correction to Mukherjee's state-specific multireference coupled cluster method based on the domain-based pair natural orbital approach (DLPNO-MkCC).

Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method

2018 ◽  
Vol 14 (3) ◽  
pp. 1370-1382 ◽  
Author(s):  
Jiri Brabec ◽  
Jakub Lang ◽  
Masaaki Saitow ◽  
Jiří Pittner ◽  
Frank Neese ◽  
...  
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

Linear scaling coupled cluster method with correlation energy based error control

2010 ◽  
Vol 133 (1) ◽  
pp. 014107 ◽  
Author(s):  
Marcin Ziółkowski ◽  
Branislav Jansík ◽  
Thomas Kjærgaard ◽  
Poul Jørgensen
Keyword(s):  
Error Control ◽  
Correlation Energy ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Coupled Cluster Method

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
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