M. H. Alexander, D. E. Manolopoulos and H.-J. Werner
An investigation of the F + H₂ reaction based on a full ab initio description of the open-shell character of the F(²P) atom
J. Chem. Phys. 113, 11084 (2000)

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)

A. Berning, M. Schweizer, H.-J. Werner, P. J. Knowles and P. Palmieri
Spin-orbit matrixelements for internally contracted multireference configuration interaction wavefunctions
Mol. Phys. 98, 1823 (2000)

G. Chambaud, H. Gritli, P. Rosmus, H.-J. Werner and P. J. Knowles
The ion-molecule reaction O⁺(⁴S) + N₂(X¹Σ⁺) →NO⁺(X¹Σ⁺, v') + N(⁴S) and the predissociation of the A²Σ⁺ and B²Π states of N₂O⁺
Mol. Phys. 98, 1793 (2000)

A. Nicklass, K. A. Peterson, A. Berning, H.-J. Werner and P. J. Knowles
Convergence of Breit-Pauli spin-orbit matrix elements with basis set size amd configuration interaction space. The halogen atoms F, Cl and Br
J. Chem. Phys. 112, 5624 (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)

P. Celani and H.-J. Werner
Multireference perturbation theory for Large Restricted and Selected Active Space Reference wavefunctions
J. Chem. Phys. 112, 5546 (2000)

M. H. Alexander, X. Yang, P. J. Dagdigian, A. Berning and H.-J. Werner
Potential energy surfaces for the CN(X²Σ⁺, A²Π) Ar system and inelastic scattering within the A state
J. Chem. Phys. 112, 781 (2000)

W. Bian and H.-J. Werner
A potential energy surface for the Cl + H₂ → Cl + H reaction
J. Chem. Phys. 112, 220 (2000)

H.-J. Werner
Perspective on ''Theory of self-consistent electron pairs. An iterative method for correlated many-electron wavefunctions'' by Wilfried Meyer [J. Chem. Phys. 64 2901 (1976)]
Theor. Chem. Acc. 103, 322 (2000)

M. Kaupp, B. Metz and H. Stoll
Breakdown of bond length - Bond strength correlation. A case study
Angew. Chem. 112, 4780 (2000) [Angew. Chem. Int. Ed. 39, 4607 (2000)]

P. Pyykkö and H. Stoll
Relativistic pseudopotential calculations, 1993 - June 1999 in:
R.S.C. Specialist Periodical Reports, Chemical Modelling, Applications and Theory, Vol. 1, A. Hinchliffe (Ed.), Cambridge, 2000

K. Rościszewski, B. Paulus, P. Fulde and H. Stoll
Ab-initio coupled-cluster calculations for the fcc and hcp structures of rare-gas solids
Phys. Rev. B 62, 5482 (2000)

P. Schwerdtfeger, J. R. Brown, J. K. Laerdahl and H. Stoll
The accuracy of the pseudopotential approximation. III. A comparison between pseudopotential and all-electron methods for Au and AuH
J. Chem. Phys. 113, 7110 (2000)

B. Metz, H. Stoll and M. Dolg
Small-core multiconfiguration Dirac-Hartree-Fock-adjusted pseudopotentials for post-d main group elements: Application to PbH and PbO
J. Chem. Phys. 113 2563 (2000)

P. Botschwina, B. Schulz, R. Oswald and H. Stoll
A theoretical investigation of the silicon-carbon chain molecule SiC₈
Z. Phys. Chem. 214, 797 (2000)

P. Fulde and H. Stoll
Quantum chemical treatment of strong electron correlations
Foundations of Physics 30, 2049 (2000)

S. Schmatz, P. Botschwina and H. Stoll
Coupled-cluster calculations for the S_N2 Reaction Cl^- + CH₃ Br → ClCH₃ + Br^-
Int. J. Mass Spectrom. 201, 277 (2000)

M. Albrecht, P. Fulde and H. Stoll
An ab-initio estimate of correlation effects on the band gap of covalent semiconductors: Diamond and silicon
Chem. Phys. Lett. 319, 355 (2000)

E. Czuchaj, M. Krośnicki and H. Stoll
Theoretical study of ground- and excited-state potential energy surfaces for the Ca⁺-H₂ complex
Mol. Phys. 98, 419 (2000)

B. Metz, M. Schweizer, H. Stoll, M. Dolg and W. Liu
A small-core MCDHF-adjusted pseudopotential for Tl - Application to TlX (X = F, Cl, Br, I)
Theor. Chem. Acc. 104, 22 (2000)

G. Rauhut
Quantenchemische Berechnungen molekularer Schwingungsspektren: Methoden und Anwendungen
Habilitationsschrift Universität Stuttgart, (2000)

G. Rauhut and F. Eckert
Quantum Chemical Studies on Heterocyclic Rearrangements in Benzofuroxans:Reaction Paths, Vibrational Spectra, and Rate Constants in:
High Performance Computing in Science and Engineering '99, E. Krause, W. Jäger (Eds.), Springer, Heidelberg, p.183 (2000)

M. Schütz
Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
J. Chem. Phys. 113, 9986 (2000)