Direct orbital selection within the domain-based local pair natural orbital coupled-cluster method

2021 ◽  
Vol 155 (22) ◽  
pp. 224102
Author(s):  
Moritz Bensberg ◽  
Johannes Neugebauer
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
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

Towards a pair natural orbital coupled cluster method for excited states

2016 ◽  
Vol 145 (3) ◽  
pp. 034102 ◽  
Author(s):  
Achintya Kumar Dutta ◽  
Frank Neese ◽  
Róbert Izsák
Keyword(s):  
Excited States ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital

The relativistic coupled-cluster method: transition energies of bismuth and eka-bismuth

1998 ◽  
Vol 94 (1) ◽  
pp. 181-187 ◽  
Author(s):  
EPHRAIM ELIAV ◽  
UZI KALDOR ◽  
YASUYUKI ISHIKAWA
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Transition Energies
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