Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques

2016 ◽  
Vol 145 (23) ◽  
pp. 234107 ◽  
Author(s):  
Gunnar Schmitz ◽  
Christof Hättig
Keyword(s):  
Laplace Transformation ◽  
Natural Orbital ◽  
Transformation Techniques ◽  
Explicitly Correlated ◽  
Local Pair

Multilevel Approaches within the Local Pair Natural Orbital Framework

2017 ◽  
Vol 13 (7) ◽  
pp. 3198-3207 ◽  
Author(s):  
Manuel Sparta ◽  
Marius Retegan ◽  
Peter Pinski ◽  
Christoph Riplinger ◽  
Ute Becker ◽  
...  
Keyword(s):  
Natural Orbital ◽  
Local Pair ◽  
Multilevel Approaches

scholarly journals Assessment of DFT Approaches in Noble Gas Clathrate-like Clusters: Stability and Thermodynamics

2021 ◽  
Author(s):  
Raquel Yanes-Rodríguez ◽  
Rita Prosmiti
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Noble Gas ◽  
Natural Orbital ◽  
Electronic Structure Methods ◽  
Local Pair

We have assessed the performance and accuracy of different wavefunction-based electronic structure methods, such as DFMP2 and domain-based local pair-natural orbital (DLPNO-CCSD(T)), as well as a variety of density functional...

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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