Direct to:

 

Faculty of Chemistry

MOLPRO

ECP Pseudopotentials

Mathe-Online

PES Database

Journal of Chemical Physics

Molecular Physics

Journal of Chemical Theory and Computation

Deutsche Forschungsgem. DFG

University Library

SimTech

Excellence Initiative


 

Local Methods

Our aim is to develop „scalable“ electron correlation methods that can be applied to large molecules.
„Scalability" means that the computation time and other computational resources increase linearly with the molecular size and decrease inverse-linearly with the number of processors. Then the size of the molecules that can be treated within a fixed time increases with the number of available processors. Our local MP2 and coupled-cluster methods include explicitly correlated (F12) terms, which strongly reduce the basis set incompleteness errors. Nearly complete basis set limit results for large molecules can be obtained with triple-zeta-basis sets. It is our priority to make our new methods as easy to use, accurate, efficient, robust, and widely applicable as possible. We are also working on local multi-reference methods.

Publications:

Reviews and book chapter:

T. Korona, D. Kats, M. Schütz, T. B. Adler, Y. Liu, and H.-J. Werner
Local approximations for an efficient and accurate treatment of electron correlation and electron excitations in molecules
Series: Challenges and Advances in Computational Chemistry and Physics 13, 345 (2011)

H.-J. Werner and K. Pflüger
On the selection of domains and orbital pairs in local correlation treatments (pdf)

Methods

Hans-Joachim Werner
Communication: Multipole approximations of distant pair energies in local correlation methods with pair natural orbitals

J. Chem. Phys.
145, 124115 (2016)

Filipe Menezes, Daniel Kats and Hans-Joachim Werner
"Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)"

J. Chem. Phys. 145, 124115 (2016)

Christoph Köppl and Hans-Joachim Werner
On the use of Abelian point group symmetry in density-fitted local MP2 using various types of virtual orbitals
J. Chem. Phys. 142, 164108 (2015)

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

M. Schütz, J. Yang, G.K.L. Chan, F.R. Manby, and H.-J. Werner
The orbital-specific virtual local triples correction: OSV-(LT)
J. Chem. Phys. 138, 054109 (2013)

J. Yang, G. K.-L. Chan, F. R. Manby, M. Schütz, and H.-J. Werner
The orbital-specific-virtual local coupled cluster singles and doubles method
J. Chem. Phys. 136, 144105 (2012)

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)

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. 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)

T. B. Adler, H.-J. Werner, and F. R. Manby
Local explicitly correlated second-order perturbation theory for the accurate treatment of large molecules
J. Chem. Phys. 130, 054106 (2009)

H.-J. Werner
Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory
J. Chem. Phys. 129, 101103 (2008)

E. Goll, T. Leininger, F. R. Manby, A. Mitrushchenkov, H.-J. Werner, and H. Stoll
Local and density fitting approximations within the short-range/long-range hybrid scheme: application to large non-bonded complexes
Phys. Chem. Chem. Phys. 10, 3353 (2008)

R. A. Mata, H.-J. Werner, and M. Schütz
Correlation regions within a localized molecular orbital approach
J. Chem. Phys. 128, 144106 (2008)

R. A. Mata and H.J. Werner
Local correlation methods with a natural localized molecular orbital basis
Mol. Phys. 105, 2753 (2007)

R. A. Mata and H.-J. Werner
Calculation of smooth potential energy surfaces using local electron correlation methods
J. Chem. Phys. 125, 184110 (2006)

H.-J. Werner and K. Pflüger
On the selection of domains and orbital pairs in local correlation treatments
Ann. Reports in Comput. Chem. 2, 53 (2006)

R. Polly, H.-J. Werner, P. Dahle and P. Taylor
Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory
J. Chem. Phys. 124, 234107 (2006)

F. R. Manby, H.-J. Werner, T. B. Adler and A. J. May
Explicitly correlated local second-order perturbation theory with a frozen geminal correlation factor
J. Chem. Phys. 124, 094103 (2006)

F. R. Manby and H.-J. Werner
Explicitly correlated second-order perturbation theory using density fitting and local approximations
J. Chem. Phys. 124, 054114 (2006)

R. Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles
Fast Hartree-Fock theory using local density fitting approximations
Mol. Phys. 102, 2311 (2004)

M. Schütz, H.-J. Werner, Roland Lindh and F. R. Manby
Analytical energy gradients for local second-order Møller-Plesset perturbation theory using density fitting approximations
J. Chem. Phys. 121, 737 (2004)

H.-J. Werner, F. R. Manby, and P. J. Knowles
Fast linear scaling second-order Møller-Plesset perturbation theory (MP2) using local and density fitting approximations
J. Chem. Phys. 118, 8149 (2003)

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)

G. Hetzer, M. Schütz, H. Stoll, and H.-J. Werner
Low-order scaling local electron correlation methods II: Splitting the Coulomb operator in linear scaling local MP2
J. Chem. Phys. 113, 9443 (2000)

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

J. Gauss and H.-J. Werner
NMR chemical shift calculations within local correlation methods: the GIAO-LMP2 approach
Phys. Chem. Chem. Phys. 2, 2083 (2000)

M. Schütz, G. Hetzer, and H.-J. Werner
Low-order scaling local electron correlation methods. I. Linear scaling local MP2
J. Chem. Phys. 111, 5691 (1999)

G. Hetzer, P. Pulay, H.-J. Werner
Multipole approximation of distant pair energies in local MP2 calculations
Chem. Phys. Lett. 290, 143 (1998)

A. El Azhary, G. Rauhut, P. Pulay, and H.-J. Werner
Analytical energy gradients for local second-order Møller-Plesset perturbation theory
J. Chem. Phys. 108, 5185 (1998)

G. Rauhut, P. Pulay, and H.-J. Werner
An Integral Transformation with Low-Order Scaling for Large Local Second-Order Møller-Plesset Calculations
J. Comp. Chem. 19, 1241 (1998)

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

Related work

M. Schütz and F. R. Manby
Linear Scaling Local Coupled Cluster Theory with Density Fitting. I : 4-External Integrals
Phys. Chem. Chem. Phys. 5, 3349 (2003)

M. Schütz
A new, fast, semi-direct implementation of Linear Scaling Local Coupled Cluster Theory
Phys.Chem.Chem.Phys. 4, 3941 (2002)

M. Schütz
Linear Scaling Local connected triples beyond local(T): local CCSDT-1b with O(N) scaling
J. Chem. Phys. 116, 8772 (2002)

M. Schütz
Linear Scaling Local connected triples, full implementation of L(T) and L(T0)/L(T1) approximations
J. Chem. Phys. 113, 9986 (2000)

Applications

J.M. Dieterich, H.-J. Werner, R.A. Mata, S. Metz, W. Thiel
Reductive half-reaction of aldehyde oxidoreductase toward acetaldehyde: Ab initio and free energy quantum mechanical/molecular mechanical calculations
externer Link J. Phys. Chem. 132, 035101 (2010)

J. Kaminsky, R. A. Mata, H.-J. Werner, and F. Jensen
The accuracy of local MP2 methods for conformational energies
Mol. Phys. 106, 1899 (2008)

R. A. Mata, H.-J. Werner, S. Thiel, and W. Thiel
Toward accurate barriers for enzymatic reactions: QM/MM case study on p-hydroxybenzoate hydroxylase
J. Chem. Phys. 128, 025104 (2008)

T. Hrenar, H.-J. Werner and G. Rauhut
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
J. Chem. Phys. 126, 134108 (2007)

J. G. Hill, J. A. Platts and H.-J. Werner
Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods
Phys. Chem. Chem. Phys. 8, 4072 (2006)

F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, Walter Thiel, H.-J. Werner
High-Accuracy Computation of Reaction Barriers in Enzymes
Angew. Chemie 118, 7010 (2006)

F. R. Manby and H.-J. Werner
Explicitly correlated second-order perturbation theory using density fitting and local approximations
J. Chem. Phys. 124, 054114 (2006)

S. Riedel, P. Pyykkö, R. A. Mata and H.-J. Werner
Comparative calculations for the A-frame molecules [S(MPH3)2] (M = Cu, Ag, Au) at levels up to CCSD(T)
Chem. Phys. Lett. 405, 148 (2005)

T. Korona, K. Pflüger, and H.-J. Werner
The effect of local approximations in coupled-cluster wavefunctions on dipole moments and static dipole polarisabilities
Phys. Chem. Chem. Phys. 6, 2059 (2004)

G. Rauhut and H.-J. Werner
The vibrational spectra of furoxan and dichlorofuroxan: a comparative theoretical study using density functional theory and Local Electron Correlation Methods
Phys. Chem. Chem. Phys. 5, 2001 (2003)

L. Magnko, M. Schweizer, G. Rauhut, M. Schütz, H. Stoll, and H.-J. Werner
A Comparison of the metallophilic attraction in (X-M-PH3)2 (M=Cu, Ag, Au; X=H, Cl)
Phys. Chem. Chem. Phys. 4, 1006 (2002)

N. Runeberg, M. Schütz, and H.-J. Werner
The aurophilic attraction as interpreted by local correlation methods
J. Chem. Phys. 110, 7210 (1999)

G. Rauhut, A. El Azhary, F. Eckert, U. Schumann, and H.-J. Werner
Impact of Local Approximations on MP2 Vibrational Frequencies
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 55, 647 (1999)

M. Schütz, G. Rauhut, and H.-J. Werner
Local Treatment of Electron Correlation in Molecular Clusters: Structures and Stabilities of (H2O)n, n=2-4
J. Phys. Chem. A 102, 5997 (1998)

B. Hartke, M. Schütz, and H.-J. Werner
Improved intermolecular water potential from global geometry optimization of small water clusters using local MP2
Chem. Phys. 239, 561 (1998)


Back to the home page of the institute