MCSCF optimization revisited. II. Combined first- and second-order orbital optimization for large molecules

The Journal of Chemical Physics ◽

10.1063/1.5142241 ◽

2020 ◽

Vol 152 (7) ◽

pp. 074102 ◽

Author(s):

David A. Kreplin ◽

Peter J. Knowles ◽

Hans-Joachim Werner

Keyword(s):

Second Order ◽

Large Molecules ◽

Orbital Optimization

Download Full-text

Second-Order Orbital Optimization with Large Active Spaces Using Adaptive Sampling Configuration Interaction (ASCI) and Its Application to Molecular Geometry Optimization

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01292 ◽

2021 ◽

Author(s):

Jae Woo Park

Keyword(s):

Configuration Interaction ◽

Adaptive Sampling ◽

Geometry Optimization ◽

Molecular Geometry ◽

Second Order ◽

Molecular Geometry Optimization ◽

Orbital Optimization

Download Full-text

Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.3631129 ◽

2011 ◽

Vol 135 (10) ◽

pp. 104103 ◽

Author(s):

Uğur Bozkaya ◽

Justin M. Turney ◽

Yukio Yamaguchi ◽

Henry F. Schaefer ◽

C. David Sherrill

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Coupled Cluster ◽

Orbital Optimization ◽

Moller Plesset ◽

Convergent Algorithm ◽

Plesset Perturbation Theory

Download Full-text

Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for intermolecular interactions between large molecules

Molecular Physics ◽

10.1080/00268976.2013.869363 ◽

2014 ◽

Vol 112 (5-6) ◽

pp. 836-843 ◽

Author(s):

Matthew Goldey ◽

Robert A. DiStasio, ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Shared Memory ◽

Intermolecular Interactions ◽

Second Order ◽

Large Molecules ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

Download Full-text

Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules

The Journal of Chemical Physics ◽

10.1063/1.3040174 ◽

2009 ◽

Vol 130 (5) ◽

pp. 054106 ◽

Author(s):

Thomas B. Adler ◽

Hans-Joachim Werner ◽

Frederick R. Manby

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Large Molecules ◽

Explicitly Correlated ◽

Accurate Treatment ◽

Second Order Perturbation Theory

Download Full-text

Reduced-Scaling Correlation Methods for the Excited States of Large Molecules: Implementation and Benchmarks for the Second-Order Algebraic-Diagrammatic Construction Approach

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00735 ◽

2019 ◽

Vol 15 (11) ◽

pp. 6111-6126 ◽

Author(s):

Dávid Mester ◽

Péter R. Nagy ◽

Mihály Kállay

Keyword(s):

Excited States ◽

Second Order ◽

Large Molecules ◽

Correlation Methods ◽

Order Algebraic

Download Full-text

Approximate second order method for orbital optimization of SCF and MCSCF wavefunctions

Theoretical Chemistry Accounts ◽

10.1007/s002140050241 ◽

1997 ◽

Vol 97 (1-4) ◽

pp. 88-95 ◽

Author(s):

Galina Chaban ◽

Michael W. Schmidt ◽

Mark S. Gordon

Keyword(s):

Second Order ◽

Order Method ◽

Orbital Optimization

Download Full-text

Unrestricted algebraic diagrammatic construction scheme of second order for the calculation of excited states of medium-sized and large molecules

The Journal of Chemical Physics ◽

10.1063/1.3048877 ◽

2009 ◽

Vol 130 (2) ◽

pp. 024104 ◽

Author(s):

Jan Hendrik Starcke ◽

Michael Wormit ◽

Andreas Dreuw

Keyword(s):

Excited States ◽

Second Order ◽

Large Molecules ◽

Construction Scheme

Download Full-text

Orbital‐invariant second‐order many‐body perturbation theory on parallel computers: An approach for large molecules

The Journal of Chemical Physics ◽

10.1063/1.468774 ◽

1995 ◽

Vol 102 (24) ◽

pp. 9582-9589 ◽

Author(s):

David E. Bernholdt ◽

Robert J. Harrison

Keyword(s):

Perturbation Theory ◽

Parallel Computers ◽

Second Order ◽

Many Body ◽

Large Molecules ◽

Many Body Perturbation Theory

Download Full-text

Fully relativistic complete active space self-consistent field for large molecules: Quasi-second-order minimax optimization

The Journal of Chemical Physics ◽

10.1063/1.4906344 ◽

2015 ◽

Vol 142 (4) ◽

pp. 044112 ◽

Author(s):

Jefferson E. Bates ◽

Toru Shiozaki

Keyword(s):

Second Order ◽

Minimax Optimization ◽

Complete Active Space ◽

Large Molecules ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

Download Full-text

Direct computation of second-order SCF properties of large molecules on workstation computers with an application to large carbon clusters

Theoretica Chimica Acta ◽

10.1007/bf01113068 ◽

1992 ◽

Vol 83 (5-6) ◽

pp. 455-470 ◽

Author(s):

M. H�ser ◽

R. Ahlrichs ◽

H. P. Baron ◽

P. Weis ◽

H. Horn

Keyword(s):

Second Order ◽

Carbon Clusters ◽

Direct Computation ◽

Large Molecules

Download Full-text