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Faculty of Chemistry

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ECP Pseudopotentials

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Excellence Initiative


 

Publications

 

2011-Now

2006-2010

Click here to find the full publication list (pdf format)

 

2011-Now

2016:

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

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

Christoph Köppl and Hans-Joachim Werner
Parallel and low-order scaling implementation of Hartree-Fock exchange using local density fitting

2015:

A. I. Krylov, J. M. Herbert, F. Furche, M. Head-Gordon, P. J. Knowles, R. Lindh, F. R. Manby, P. Pulay, C.-K. Sklyaris, and H.-J. Werner
What Is the Price of Open-Source Software?
externer Link Phys. Chem. Lett.6, 2751 (2015)
Qianli Ma, Hans-Joachim Werner
Scalable Electron Correlation Methods II.: Parallel PNO-LMP2-F12 with Near Linear Scaling in the Molecular Size
externer Link J. Chem. Theory Comput., 11 (11), 5291–5304 (2015)
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
externer Link J. Chem. Phys. 2015, 142, 164108
Max Schwilk, Denis Usvyat and Hans-Joachim Werner
Communication: Improved pair approximations in local coupled-cluster methods
externer Link J. Chem. Phys. 142, 121102 (2015)
Daniel Kats, David Kreplin, Hans-Joachim Werner and Frederick R. Manby 
Accurate thermochemistry from explicitly correlated distinguishable cluster approximation
externer Link J. Chem. Phys. 142, 064111 (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
externer Link J. Chem. Theor. and Comp., 11 (2), 484–507 (2015)

2014:

J.E.M.N. Klein, B. Miehlich, M.S. Holzwarth, M. Bauer, M. Milek, M.M. Khusniyarov, G. Knizia, H.-J. Werner und B. Plietker
The Electronic Ground State of [Fe(CO)3(NO)]-: A Spectroscopic and Theoretical Study
externer Link Angew. Chem. Int. Ed. 53, 1790 (2014)
I. Hajdok, A. Bona, H.-J. Werner und J. Kerres
Synthesis and characterization of fluorinated and sulfonated poly(arylene ether-1,3,4-oxadiazole) derivatives and their blend membranes
externer Link Eur. Poly. J. 52, 76 (2014)

2013:

D.H. Bross, J.G. Hill, H.-J. Werner, and K.A. Peterson
Explicitly correlated composite thermochemistry of transition metal species
externer Link J. Chem. Phys. 139, 094302 (2013)
 T. Shiozaki, and H.-J. Werner
Multireference explicitly correlated F12 theories
externer Link Mol. Phys. 111, 607 (2013)
 W. Győrffy, T. Shiozaki, G. Knizia, and H.-J. Werner
Analytical energy gradients for second-order multireference perturbation theory using density fitting
externer Link J. Chem. Phys. 138, 104104 (2013)
M. Schütz, J. Yang, G.K.L. Chan, F.R. Manby, and H.-J. Werner
The orbital-specific virtual local triples correction: OSV-(LT)
externer Link J. Chem. Phys. in press (2013)
T. Shiozaki, C. Woywod, and H.-J. Werner
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method
externer Link Phys. Chem. Chem. Phys. 15, 262 (2013)

 2012:

J.B. Rommel, Y. Liu, H.-J. Werner, and J. Kästner
Role of Tunneling in the Enzyme Glutamate Mutase
externer Link J. Phys. Chem. B 116, 13682 (2012)
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
externer Link 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
externer Link Phys. Chem. Chem. Phys 14, 7591 (2012)
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: OSV-LCCSD
externer Link J. Chem. Phys. 136, 144105 (2012)

 2011:

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
externer Link 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
externer Link J. Chem. Phys. 135, 144117 (2011)
H.-J. Werner and M. Schütz
An efficient local coupled cluster method for accurate thermochemistry of large systems
externer Link J. Chem. Phys. 135, 144116 (2011)
T. Shiozaki, W. Győrffy, P. Celani, and H.-J. Werner
Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
externer Link J. Chem. Phys. 135, 081106 (2011)
K.R. Shamasundar, G. Knizia, and H.-J. Werner
A new internally contracted multi-reference configuration interaction method
externer Link J. Chem. Phys. 135, 054101 (2011)
W. Argyrakis, Ch. Köppl, H.-J. Werner, W. Frey, A. Baro, and S. Laschat
A combined quantum mechanical and experimental approach towards chiral diketopiperazine hydroperoxides
externer Link J. Phys. Org. Chem. 24, 682 (2011)
H.-J. Werner, P. J. Knowles, G. Knizia, F. R. Manby, and M. Schütz
Molpro - a general purpose quantum chemistry program package
externer Link WIRE 2, 2 (2011)
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
externer Link Series: Challenges and Advances in Computational Chemistry and Physics 13, 345 (2011)
G. Knizia, W. Li, S. Simon, and H.-J. Werner
Determining the Numerical Stability of Quantum Chemistry Algorithms
externer Link J. Chem. Theory Comput. 7, 2387 (2011)
F. Lique, G. Li, H.-J. Werner, and M.H. Alexander
Communication: Non-adiabatic coupling and resonances in the F + H2 reaction at low energies
externer Link J. Chem. Phys. 134, 231101 (2011)
H.-J. Werner, G. Knizia, and F.R. Manby
Explicitly correlated coupled cluster methods with pair-specific geminals
externer Link Mol. Phys. 109, 407 (2011)
T. Shiozaki, G. Knizia, and H.-J. Werner
Explicitly correlated multireference configuration interaction: MRCI-F12
externer Link J. Chem. Phys. 134, 034113 (2011)
T. Shiozaki and H.-J. Werner
Explicitly correlated multireference configuration interaction with multiple reference functions: Avoided crossings and conical intersections
externer Link J. Chem. Phys. 134, 184104 (2011)

 

 2006-2010

2010:

S. Chabbal, H. Stoll, H.-J. Werner, and Th. Leininger
Analytic gradients for the combined sr-DFT/lr-MP2 method: application to weakly bound systems
externer Link Mol. Phys. 108, 3373 (2010)
T. Shiozaki and H.-J. Werner
Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
externer Link J. Chem. Phys. 133, 141103 (2010)
H.-J. Werner, G. Knizia, T.B. Adler, and O. Marchetti
Benchmark Studies for Explicitly Correlated Perturbation- and Coupled Cluster Theories
externer Link Z. Phys. Chem. 224, 493 (2010)
E. Goll, H.-J. Werner, and H. Stoll
Coupling of Short-range Density-functional with Long-range Post-Hartree-Fock Methods
externer Link Z. Phys. Chem. 224, 481 (2010)
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)
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)

 2009:

 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
externer Link J. Chem. Phys. 131, 194105 (2009)
 G. Knizia, T. B. Adler, and H.-J. Werner
Simplified CCSD(T)-F12 methods: Theory and benchmarks
externer Link J. Chem. Phys. 130, 054104 (2009)
G. Rauhut, G. Knizia, and H.-J. Werner
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory
externer Link J. Chem. Phys. 130, 054105 (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
externer Link J. Chem. Phys. 130, 054106 (2009)
P. Botschwina, R. Oswald, G. Knizi, and H.-J. Werner
High-level ab initio calculations for astrochemically relevant polyynes (HC2nH),their isomers (C2nH2) and their anions (C2nH-)
Z. Phys. Chem. 223, 447 (2009)
T. B. Adler and H.-J. Werner
Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
externer Link J. Chem. Phys. 130, 241101 (2009)
O. Marchetti and H.-J. Werner
Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method
J. Phys. Chem. A 113, 11580 (2009)

 2008

H.-J. Werner, M. Kallay, and J. Gauss
The barrier height of the F + H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations
externer Link J. Chem. Phys. 128, 034305 (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
externer Link J. Chem. Phys. 128, 025104 (2008)
F. Lique, M. H. Alexander, G. Li, H.-J. Werner, S. A. Nizkorodov, W. W. Harper, and D. J. Nesbitt
Evidence for excited spin-orbit state reaction dynamics in F + H2: Theory and experiment
externer Link J. Chem. Phys. 128, 084313 (2008)
K. A. Peterson, T. B. Adler, and H.-J. Werner
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
externer Link J. Chem. Phys. 128, 084102 (2008)
R. A. Mata, H.-J. Werner, and M. Schütz
Correlation regions within a localized molecular orbital approach
externer Link J. Chem. Phys. 128, 144106 (2008)
J. Kaminsky, R. A. Mata, H.-J. Werner, and F. Jensen
The accuracy of local MP2 methods for conformational energies
externer Link Mol. Phys. 106, 1899 (2008)
G. Knizia and H.-J. Werner
Explicitly correlated RMP2 for high-spin open-shell reference states
externer Link J. Chem. Phys. 128, 154103 (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
externer Link Phys. Chem. Chem. Phys. 10, 3353 (2008)
E. Goll, H.-J. Werner, and H. Stoll
Short-range density functionals in combination with local long-range ab initio methods: Application to non-bonded complexes
externer Link Chem. Phys. 346, 257 (2008)
X. Wang, W. Dong, C. Xiao, L. Che, Z. Ren, D. Dai, X. Wang, P. Casavecchia, X. Yang, B. Jiang, D. Xie, Z. Sun, S.-Y. Lee, D. H. Zhang, H.-J. Werner, and M. H. Alexander
The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2
externer Link SCIENCE 24, 573 (2008)
O. Marchetti and H.-J. Werner
Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions
externer Link Phys. Chem. Chem. Phys. 10, 3400 (2008)
H.-J. Werner
Eliminating the domain error in local explicitly correlated second-order Møller-Plesset perturbation theory
externer Link J. Chem. Phys. 129, 101103 (2008)

 2007

Á. Valdés, R. Prosmiti, P. Villarreal, G. Delgado-Barrio, and H.-J. Werner
Ab initio potential energy surface and spectrum of the B(3Π) state of the HeI2 complex
externer Link J. Chem. Phys. 126, 204301 (2007)
D. I. G. Bennett, L. J. Butler, and H.-J. Werner
Comparing electronic structure predictions for the ground state dissociation of vinoxy radicals
externer Link J. Chem. Phys. 127, 094309 (2007)
A. Mitrushchenkov and H.-J. Werner
Calculation of transition moments between internally contracted MRCI wave functions with non-orthogonal orbitals
externer Link Mol. Phys. 105, 1239 (2007)
H.-J. Werner, T. B. Adler, and F. R. Manby
General orbital invariant MP2-F12 theory
externer Link J. Chem. Phys. 126, 164102 (2007)
T. Hrenar, H.-J. Werner, and G. Rauhut
Accurate calculation of anharmonic vibrational frequencies of medium sized molecules using local coupled cluster methods
externer Link J. Chem. Phys. 126, 134108 (2007)
L. Che, Z. Ren, X. Wang, W. Dong, D. Dai, X. Wang, D. H. Zhang, X. Yang, L. Sheng, G. Li, H.-J. Werner, F. Lique, and M. H. Alexander
Breakdown of the Born-Oppenheimer approximation in the F + o-D2 -> DF + D reaction
externer Link SCIENCE 317, 1061 (2007)
R. A. Mata and H.J. Werner
Local correlation methods with a natural localized molecular orbital basis
externer Link Mol. Phys. 105, 2753 (2007)
G. Li, H.-J. Werner, F. Lique, and M. H. Alexander
New ab initio potential energy surfaces for the F + H2 reaction
externer Link J. Chem. Phys. 127, 174302 (2007)
M. E. Harding, J. Gauss, K. Pflüger, and H.-J. Werner
High-accuracy extrapolated ab initio thermochemistry of vinyl chloride
externer Link J. Phys. Chem. 111, 13623 (2007)
T. B. Adler, G. Knizia, and H.-J. Werner
A simple and efficient CCSD(T)-F12 approximation
externer Link J. Chem. Phys. 127, 221106 (2007)

2006

T. Hrenar, G. Rauhut, and H.-J. Werner
Impact of Local and Density Fitting Approximations on Harmonic Vibrational Frequencies
externer Link J. Phys. Chem. A 110, 2060 (2006)
F. R. Manby and H.-J. Werner
Explicitly correlated second-order perturbation theory using density fitting and local approximations
externer Link J. Chem. Phys. 124, 054114 (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
externer Link J. Chem. Phys. 124, 094103 (2006)
 R. Polly, H.-J. Werner, P. Dahle, and P. Taylor
Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory
externer Link J. Chem. Phys. 124, 234107 (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)
T. Wu, H.-J. Werner, and U. Manthe
Accurate potential energy surface and quantum reaction rate calculations for the H + CH4 → H2+CH3 reaction
externer Link J. Chem. Phys. 124, 164307 (2006)
F. Claeyssens, J. N. Harvey, F. R. Manby, R. A. Mata, A. J. Mulholland, K. E. Ranaghan, M. Schütz, S. Thiel, Walter Thiel, and H.-J. Werner
High-Accuracy Computation of Reaction Barriers in Enzymes
externer Link Angew. Chemie 118, 7010 (2006)
E. Goll, H.-J. Werner, H. Stoll, T. Leininger, P. Gori-Giorgi, and A. Savin
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
externer Link Chem. Phys. 329, 276 (2006)
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
externer Link Phys. Chem. Chem. Phys. 8, 4072 (2006)
 R. A. Mata and H.-J. Werner
Calculation of smooth potential energy surfaces using local electron correlation methods
externer Link J. Chem. Phys. 125, 184110 (2006)