C. Ko, B. Levine, A. Toniolo, L. Manohar, S. Olsen, H.-J. Werner, and T. J. Martinez
Ab initio excited-state dynamics of the photoactive yellow protein chromophore}
J. Am. Chem. Soc. 125, 12710 (2003)

P. Celani and H.-J. Werner
Analytical energy gradients for internally contracted second-order multi-reference perturbation theory (CASPT2)
J. Chem. Phys. 119, 5044 (2003)

P. Celani and H.-J. Werner
Analytical Energy Gradients for Internally Contracted Second-Order Multi-reference Perturbation Theory (CASPT2)
in High Accuracy Potentials for Quantum Dynamics, edited by A. Miani, J. Tennyson, and T. van Mourik, CCP6, Daresbury, UK (2003).

N. Balucani, D. Skouteris, L. Cartechini, G. Capozza, E. Segoloni, P. Casavecchia, M. H. Alexander, G. Capecchi and H.-J. Werner
Differential cross sections from quantum calculations on coupled ab initio potential energy surfaces and scattering experiments for the reaction Cl (²P) + H₂
Phys. Rev. Lett. 91, 013201 (2003)

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)

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)

M. Diehr, G. Chambaud and H.-J. Werner
Theoretical study of the dissociation and isomerization of NCS
Z. Phys. Chem. 217, 255 (2003)

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

R. Pollet, F. Collona, T. Leininger, H. Stoll, H.-J. Werner and A. Savin
Exchange-correlation energies and correlation holes for some two- and four-electron atoms along a nonlinear adiabatic connection in density functional theory
Int. J. Quantum Chem. 91, 84 (2003)

B. Paulus, K. Rościszewski, H. Stoll and U. Birkenheuer
Ab-Initio Incremental Correlation Treatment with Non-Orthogonal Localized Orbitals
Phys. Chem. Chem. Phys. 5, 5523 (2003)

K.A. Peterson, D. Figgen, E. Goll, H. Stoll and M. Dolg
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
J. Chem. Phys. 119, 11113 (2003)

B. Paulus, K. Rościszewski, P. Fulde and H. Stoll
Ab initio calculation of the metal-insulator transition in lithium rings
Phys. Rev. B 68, 235115 (2003)

S. Záliš, M. Sieger, S. Greulich, H. Stoll and W. Kaim
Replacement of 2,2'-Bipyridine by 1,4-Diazabutadiene Acceptor Ligands: Why the Bathochromic Shift for [(NʌN)IrCl(C₅Me₅)]⁺ Complexes but the Hypsochromic Shift for [(NʌN)Ir(C₅Me₅)] ?
Inorg. Chem. 42, 5185 (2003)

E. Czuchaj, M. Krośnicki and H. Stoll
Valence Ab-Initio Calculation of the Potential Energy Curves for Ca - Rare Gas van der Waals Molecules
Chem. Phys. 292, 101 (2003)

H. Stoll
On the Coupling of Multi-Configuration Self-Consistent-Field and Density-Functional Information
Chem. Phys. Lett. 376, 141 (2003)

E. Czuchaj, M. Krośnicki and H. Stoll
Valence Ab-Initio Calculation of the Potential Energy Curves for the Ca₂ Dimer
Theor. Chem. Acc. 110, 28 (2003)

G. Hübner, G. Rauhut, H. Stoll and E. Roduner
Ethyne Adsorbed on CuNaY Zeolite: FTIR Spectra and Quantum Chemical Calculations
J. Phys. Chem. B 107, 8568 (2003)

E. Czuchaj, M. Krośnicki and H. Stoll
Valence Ab-Initio Calculation of the Potential Energy Curves for the Sr₂ Dimer
Chem. Phys. Lett. 371, 401 (2003)

D. Figgen, W. Müller, M. Schweizer, H. Stoll and K.A. Peterson
Comment on "Atomization Energies and Enthalpies of Formation of the SnBi_n (n=1-3) Gaseous Molecules by Knudsen Cell Mass Spectrometry" [J. Chem. Phys. 116 6957 (2002)]
J. Chem. Phys. 118, 4766 (2003)

S. Schmatz, C. Ebker, T. Labahn, H. Stoll and U. Klingebiel
Structure and Rearrangement Reactions of Bis(organosilyl)organostannylhydroxylamines: A Joint Theoretical/Experimental Study
Organometallics 22, 490 (2003)

X. Cao, M. Dolg and H. Stoll
Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials
J. Chem. Phys. 118, 487 (2003)

S. Schweiger and G. Rauhut
Plateau-reactions: double proton transfer processes with structureless transition states
J. Phys. Chem. A 107, 9668 (2003)

H.-J. Himmel, S. Konrad, W. Friedrichsen and G. Rauhut
First identification of an aliphatic cis-α,β-dinitroso compound: a combined experimental and quantum chemical study
J. Phys. Chem. A 107, 6731 (2003)

S. O. Nilsson Lill, G. Rauhut and E. Anders
Chemical Reactivity Controlled by Negative Hyperconjugation: A Theoretical Study
Chem. Eur. J. 9, 3143 (2003)

G. Rauhut
Modulation of reaction barriers by generating reactive intermediates: double proton transfer reactions
Phys. Chem. Chem. Phys. 5, 791 (2003)

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
Trendberichte Theoretische Chemie 2002: Lokale Korrelationsmethoden
Nachrichten aus der Chemie 51, 328 (2003)