Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation

Tobias Schwabe

doi:10.1002/jcc.23042

Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation

Journal of Computational Chemistry ◽

10.1002/jcc.23042 ◽

2012 ◽

Vol 33 (26) ◽

pp. 2067-2072 ◽

Cited By ~ 12

Author(s):

Tobias Schwabe

Keyword(s):

Natural Orbital ◽

Molecular Systems ◽

Orbital Approximation ◽

Local Pair

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Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01145 ◽

2019 ◽

Vol 15 (3) ◽

pp. 1616-1632 ◽

Cited By ~ 20

Author(s):

Ahmet Altun ◽

Masaaki Saitow ◽

Frank Neese ◽

Giovanni Bistoni

Keyword(s):

Open Shell ◽

Coupled Cluster ◽

Local Energy ◽

Natural Orbital ◽

Energy Decomposition ◽

Molecular Systems ◽

Local Pair

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PNO–CI (pair natural orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed‐shell states

The Journal of Chemical Physics ◽

10.1063/1.430637 ◽

1975 ◽

Vol 62 (4) ◽

pp. 1225-1234 ◽

Cited By ~ 264

Author(s):

R. Ahlrichs ◽

H. Lischka ◽

V. Staemmler ◽

W. Kutzelnigg

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Closed Shell ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

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Domain‐based local pair natural orbital methods within the correlation consistent composite approach

Journal of Computational Chemistry ◽

10.1002/jcc.26129 ◽

2019 ◽

Vol 41 (8) ◽

pp. 800-813 ◽

Cited By ~ 4

Author(s):

Prajay Patel ◽

Angela K. Wilson

Keyword(s):

Natural Orbital ◽

Composite Approach ◽

Correlation Consistent Composite Approach ◽

Local Pair ◽

Correlation Consistent

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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)]

The Journal of Chemical Physics ◽

10.1063/1.5011798 ◽

2018 ◽

Vol 148 (1) ◽

pp. 011101 ◽

Cited By ~ 111

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

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Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b05734 ◽

2019 ◽

Vol 124 (1) ◽

pp. 90-100 ◽

Cited By ~ 29

Author(s):

Dimitrios G. Liakos ◽

Yang Guo ◽

Frank Neese

Keyword(s):

Open Shell ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Natural Orbital ◽

Local Pair

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PNO–CI (pair natural‐orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2, AlH3, SiH4, PH3 (planar and pyramidal), H2S, HCl, and the Ar atom

The Journal of Chemical Physics ◽

10.1063/1.431073 ◽

1975 ◽

Vol 63 (1) ◽

pp. 455-463 ◽

Cited By ~ 108

Author(s):

R. Ahlrichs ◽

F. Keil ◽

H. Lischka ◽

W. Kutzelnigg ◽

V. Staemmler

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Pair Approximation ◽

Natural Orbital ◽

Natural Orbitals ◽

Molecular Systems ◽

Orbital Configuration

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Multilevel Approaches within the Local Pair Natural Orbital Framework

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00260 ◽

2017 ◽

Vol 13 (7) ◽

pp. 3198-3207 ◽

Cited By ~ 13

Author(s):

Manuel Sparta ◽

Marius Retegan ◽

Peter Pinski ◽

Christoph Riplinger ◽

Ute Becker ◽

...

Keyword(s):

Natural Orbital ◽

Local Pair ◽

Multilevel Approaches

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

The Journal of Chemical Physics ◽

10.1063/1.4972001 ◽

2016 ◽

Vol 145 (23) ◽

pp. 234107 ◽

Cited By ~ 50

Author(s):

Gunnar Schmitz ◽

Christof Hättig

Keyword(s):

Laplace Transformation ◽

Natural Orbital ◽

Transformation Techniques ◽

Explicitly Correlated ◽

Local Pair

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

The Journal of Chemical Physics ◽

10.1063/1.3682325 ◽

2012 ◽

Vol 136 (6) ◽

pp. 064101 ◽

Cited By ~ 58

Author(s):

Lee M. J. Huntington ◽

Andreas Hansen ◽

Frank Neese ◽

Marcel Nooijen

Keyword(s):

Coupled Cluster ◽

Natural Orbital ◽

Local Pair

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04935f ◽

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...

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