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Couple Cluster Methods

In the past we have developed efficient coupled-cluster methods for closed-shell and open-shell systems. Our current focus is to extend the applicability of these methods to larger molecules using local approximations, as well as to improve their accuracy by explicit correlation treatments (see more information there).

Publications:

 

D.J. Coughtrie, R. Giereth, D. Kats, H.-J. Werner, A. Köhn
Embedded Multireference Coupled Cluster Theory
J. Chem. Theory Comput. 14, 693–709 (2018)

Werner Győrffy and Hans-Joachim Werner
Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12
J. Chem. Phys. 148, 114104 (2018)

Werner Győrffy, Gerald Knizia, and Hans-Joachim Werner
Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory
J. Chem. Phys. 147, 214101 (2017)

Qianli Ma and Hans-Joachim Werner
Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals
J. Chem. Theory Comput. 14, 198 (2017)

Qianli Ma, Max Schwilk, Christoph Köppl, and Hans-Joachim Werner
Scalable Electron Correlation Methods. 4. Parallel Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD-F12)
J. Chem. Theory Comput. 13, 4871 (2017)

Max Schwilk, Qianli Ma, Christoph Köppl and Hans-Joachim Werner
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)
J. Chem. Theory Comput. 13, 3650 (2017)

Qianli Ma, Hans-Joachim Werner
Scalable Electron Correlation Methods 2: Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size
J. Chem. Theory Comput., 11 (11), 5291–5304 (2015)

Max Schwilk, Denis Usvyat and Hans-Joachim Werner
Communication: Improved pair approximations in local coupled-cluster methods
J. Chem. Phys. 142, 121102 (2015)

Hans-Joachim Werner, Gerald Knizia, Christine Krause, Max Schwilk, and Mark Dornbach
Scalable electron correlation methods I: PNO-LMP2 with linear scaling in the molecular size and near inverse-linear scaling in the number of processors
J. Chem. Theor. and Comp., 11 (2), 484–507 (2015)

C. Krause and, H.-J. Werner
Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
Phys. Chem. Chem. Phys 14, 7591 (2012) 

K.A. Peterson, C. Krause, H. Stoll, J.G. Hill, and H.-J. Werner
Application of explicitly correlated local coupled cluster method to molecules containing post-3d main group elements
Mol. Phys. 109, 2607 (2011)

T.B. Adler and H.-J. Werner
An explicitly correlated local coupled cluster method for calculations of large molecules close to the basis set limit
J. Chem. Phys. 135, 144117 (2011)

H.-J. Werner, G. Knizia and F.R. Manby
Explicitly correlated coupled cluster methods with pair-specific geminals
Mol. Phys. 109, 407 (2011)

H.-J. Werner, T. B. Adler, G. Knizia, and F. R. Manby
Efficient explicitly correlated coupled-cluster approximations (Review)
in Recent Progress in Coupled Cluster Methods [Publ.: P. Čársky, J. Paldus, J. Pittner] (Springer, New York, 2010)

H.-J. Werner, G. Knizia, T.B. Adler and O. Marchetti
Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories
Z. Phys. Chem. 224, 493 (2010)

 J.G. Hill, K.A. Peterson, G. Knizia, and H.-J. Werner
Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets
J. Chem. Phys. 131, 194105 (2009)

T. B. Adler and H.-J. Werner
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
J. Chem. Phys. 130, 241101 (2009)

G. Knizia, T. B. Adler and H.-J. Werner
Simplified CCSD(T)-F12 methods: Theory and benchmarks
J. Chem. Phys. 130, 054104 (2009)

T. B. Adler, G. Knizia and H.-J. Werner
A simple and efficient CCSD(T)-F12 approximation
J. Chem. Phys. 127, 221106 (2007)

H.-J. Werner and M. Schütz
An efficient local coupled cluster method for accurate thermochemistry of large systems
J. Chem. Phys. 135, 144116 (2011)

T. Korona and H.-J. Werner
Local treatment of electron excitations in the EOM-CCSD method
J. Chem. Phys. 118, 3006 (2003)

G. Rauhut and H.-J. Werner
Analytical Energy Gradients for Local Coupled-Cluster Methods
Phys. Chem. Chem. Phys. 3, 4853 (2001)

M. Schütz and H.-J. Werner
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
J. Chem. Phys. 114, 661 (2001)

M. Schütz and H.-J. Werner
Local perturbative triples correction (T) with linear cost scaling
Chem. Phys. Lett. 318, 370 (2000)

C. Hampel and H.-J. Werner
Local Treatment of electron correlation in coupled cluster (CCSD) theory
J. Chem. Phys. 104, 6286 (1996)

P. J. Knowles, C. Hampel, and H.-J. Werner
Coupled cluster theory for highspin open shell reference wave functions
J. Chem. Phys. 99, 5219 (1993)

C. Hampel, K. A. Peterson, and H.-J. Werner
A comparison of the accuracy and efficiency of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods
Chem. Phys. Letters 190, 1 (1992)


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