scholarly journals Implicit solvation in domain based pair natural orbital coupled cluster ( DLPNO‐CCSD ) theory

2021 ◽  
Author(s):  
Miquel Garcia‐Ratés ◽  
Ute Becker ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Implicit Solvation

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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