scholarly journals Coupled cluster benchmark of new density functionals and of domain pair natural orbital methods: Mechanisms of hydroarylation and oxidative coupling catalyzed by Ru(II) chloride carbonyls

2019 ◽  
Author(s):  
Irena Efremenko ◽  
Jan M. L. Martin
Keyword(s):  
Oxidative Coupling ◽  
Coupled Cluster ◽  
Domain Pair ◽  
Density Functionals ◽  
Natural Orbital

Range separated hybrids of pair coupled cluster doubles and density functionals

2015 ◽  
Vol 17 (34) ◽  
pp. 22412-22422 ◽  
Author(s):  
Alejandro J. Garza ◽  
Ireneusz W. Bulik ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Low Cost ◽  
Coupled Cluster ◽  
Density Functionals ◽  
Dynamic Correlation

Using the technique of range separation, we combine pair coupled cluster doubles (pCCD) with density functionals in order to incorporate dynamic correlation in pCCD while maintaining its low cost.

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 Actinide chemistry using singlet-paired coupled cluster and its combinations with density functionals

2015 ◽  
Vol 143 (24) ◽  
pp. 244106 ◽  
Author(s):  
Alejandro J. Garza ◽  
Ana G. Sousa Alencar ◽  
Gustavo E. Scuseria
Keyword(s):  
Coupled Cluster ◽  
Density Functionals ◽  
Actinide Chemistry
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