Long-range-corrected hybrid density functionals including random phase approximation correlation: Application to noncovalent interactions

2009 ◽  
Vol 131 (3) ◽  
pp. 034110 ◽  
Author(s):  
Benjamin G. Janesko ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Long Range ◽  
Random Phase Approximation ◽  
Noncovalent Interactions ◽  
Random Phase ◽  
Phase Approximation ◽  
Density Functionals

An assessment of the random-phase approximation functional and characteristics analysis for noncovalent cation–π interactions

2017 ◽  
Vol 19 (38) ◽  
pp. 26014-26021 ◽  
Author(s):  
He Su ◽  
Qiyang Wu ◽  
Hongyan Wang ◽  
Hui Wang
Keyword(s):  
Binding Energy ◽  
Random Phase Approximation ◽  
Noncovalent Interactions ◽  
Random Phase ◽  
Molecular Clusters ◽  
Phase Approximation ◽  
Π Interactions ◽  
Characteristics Analysis ◽  
High Level

The structure, binding energy, AIM, and RDG properties of noncovalent cation–π interactions are investigated systematically. We demonstrate that the random-phase approximation (RPA) functional can give an inexpensive description of noncovalent interactions in molecular clusters without sacrificing the accuracy compared to the high-level CCSD(T) method.

scholarly journals Long-range-corrected hybrids including random phase approximation correlation

2009 ◽  
Vol 130 (8) ◽  
pp. 081105 ◽  
Author(s):  
Benjamin G. Janesko ◽  
Thomas M. Henderson ◽  
Gustavo E. Scuseria
Keyword(s):  
Long Range ◽  
Random Phase Approximation ◽  
Random Phase ◽  
Phase Approximation
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