Theoretical investigation of an acid catalyst for viable release of H 2 from BN nanotubes: A local pair natural orbital coupled cluster approach

2020 ◽  
Vol 120 (15) ◽  
Author(s):  
Lisa Roy
Keyword(s):  
Theoretical Investigation ◽  
Acid Catalyst ◽  
Coupled Cluster ◽  
Natural Orbital ◽  
Cluster Approach ◽  
Local Pair ◽  
Bn Nanotubes

scholarly journals Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

2018 ◽  
Vol 148 (1) ◽  
pp. 011101 ◽  
Author(s):  
Yang Guo ◽  
Christoph Riplinger ◽  
Ute Becker ◽  
Dimitrios G. Liakos ◽  
Yury Minenkov ◽  
...  
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

Accurate thermochemistry from a parameterized coupled-cluster singles and doubles model and a local pair natural orbital based implementation for applications to larger systems

2012 ◽  
Vol 136 (6) ◽  
pp. 064101 ◽  
Author(s):  
Lee M. J. Huntington ◽  
Andreas Hansen ◽  
Frank Neese ◽  
Marcel Nooijen
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Local Pair

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

Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory

2018 ◽  
Vol 149 (3) ◽  
pp. 034104 ◽  
Author(s):  
Masaaki Saitow ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Local Pair ◽  
Spin Densities

A Local Pair Natural Orbital-Based Multireference Mukherjee’s Coupled Cluster Method

2015 ◽  
Vol 11 (7) ◽  
pp. 3104-3114 ◽  
Author(s):  
Ondřej Demel ◽  
Jiří Pittner ◽  
Frank Neese
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Natural Orbital ◽  
Local Pair

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

2015 ◽  
Vol 11 (4) ◽  
pp. 1525-1539 ◽  
Author(s):  
Dimitrios G. Liakos ◽  
Manuel Sparta ◽  
Manoj K. Kesharwani ◽  
Jan M. L. Martin ◽  
Frank Neese
Keyword(s):  
Coupled Cluster ◽  
Natural Orbital ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
Local Pair

A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory

2017 ◽  
Vol 146 (16) ◽  
pp. 164105 ◽  
Author(s):  
Masaaki Saitow ◽  
Ute Becker ◽  
Christoph Riplinger ◽  
Edward F. Valeev ◽  
Frank Neese
Keyword(s):  
Open Shell ◽  
Coupled Cluster ◽  
Linear Scaling ◽  
Natural Orbital ◽  
Local Pair
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