Domain Based Pair Natural Orbital Coupled Cluster Studies on Linear and Folded Alkane Chains

2015 ◽  
Vol 11 (5) ◽  
pp. 2137-2143 ◽  
Author(s):  
Dimitrios G. Liakos ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital

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

scholarly journals Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

2020 ◽  
Vol 16 (4) ◽  
pp. 2224-2235 ◽  
Author(s):  
Benedikt M. Flöser ◽  
Yang Guo ◽  
Christoph Riplinger ◽  
Felix Tuczek ◽  
Frank Neese
Keyword(s):  
Spin Crossover ◽  
Coupled Cluster ◽  
Natural Orbital
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