Publications

P. Rosmus, P. Botschwina, H.‐J. Werner, V. Vaida, P. C. Engelking, and M. I. McCarthy. Theoretical A 1 A ‘ 2 – X¹ A 1 absorption and emission spectrum of ammonia. J. Chem. Phys., (86)12:6677–6692, 1987. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Paul J Miller, Steven A Rogers, Jörg Senekowitsch, Stephen V Oneil, Stephen R Leone, Hans-Joachim Werner, and Peter J Knowles. Multireference—configuration interaction (MRCI) calculations of ClO₂⁺ and experimental observation via electron impact ionization of H₂S. Int. J. Mass Spectrom. Ion Process., (100):505–519, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Peter J. Knowles, Klaus Stark, and Hans Joachim Werner. A full-CI study of the energetics of the reaction F + H₂ → HF⁺H. Chem. Phys. Lett., (185)5-6:555–561, 1991. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

P. Celani, H. Stoll, H. J. Werner, and P. J. Knowles. The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer. Mol. Phys., (102)21-22:2369–2379, November 2004. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Ricardo A. Mata, and Hans Joachim Werner. Calculation of smooth potential energy surfaces using local electron correlation methods. J. Chem. Phys., (125)182006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

K. R. Shamasundar, Gerald Knizia, and Hans Joachim Werner. A new internally contracted multi-reference configuration interaction method. J. Chem. Phys., (135)52011. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Moonbong Yang, Millard H Alexander, Hans Joachim Werner, and R J Bemish. Ab initio and scaled potential energy surfaces for Ar-C₂H₂: Comparison with scattering and spectroscopic experiments. J. Chem. Phys., (105)23:10462–10471, 1996. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

S. M. Miller, D. C. Clary, A. Kliesch, and H. J. Werner. Rotationally inelastic and bound state dynamics of h2-oh(X2it). Mol. Phys., (83)3:405–428, 1994. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

A. Spielfiedel, N. Feautrier, G. Chabaud, N. Feautrier, and H. J. Werner. The first dipole-allowed electronic transition 11Σ⁺u-X1Σ⁺gof CO₂. Chem. Phys. Lett., (216)1-2:162–166, 1993. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Bernd Follmeg, Pavel Rosmus, and Hans Joachim Werner. Theoretical investigation of collision induced rotational alignment in N⁺₂-He. J. Chem. Phys., (93)7:4687–4698, 1990. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, and Richard L. Martin. Unlinked cluster and relativistic contributions to the bonding in Cu₂. Chem. Phys. Lett., (113)5:451–456, 1985. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Claudia Hampel, Kirk A. Peterson, and Hans Joachim Werner. A comparison of the efficiency and accuracy of the quadratic configuration interaction (QCISD), coupled cluster (CCSD), and Brueckner coupled cluster (BCCD) methods. Chem. Phys. Lett., (190)1-2:1–12, 1992. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Robert Polly, Hans Joachim Werner, P\aal Dahle, and Peter R. Taylor. Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory. J. Chem. Phys., (124)232006. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Gerald Knizia, and Hans Joachim Werner. Explicitly correlated RMP2 for high-spin open-shell reference states. J. Chem. Phys., (128)15:154103, April 2008. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Nicholas C. Handy, Ross H. Nobes, and Hans Joachim Werner. The ethylene radical cation: Twisted or planar?. Chem. Phys. Lett., (110)5:459–463, October 1984. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, and Pavel Rosmus. Theoretical dipole moment functions of the HF, HCl, and HBr molecules. J. Chem. Phys., (73)5:2319–2328, September 1980. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Hans Joachim Werner, Klaus Schulten, and Albert Weller. Electron transfer and spin exchange contributing to the magnetic field dependence of the primary photochemical reaction of bacterial photosynthesis. BBA - Bioenerg., (502)2:255–268, May 1978. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Martin Schütz, Guntram Rauhut, and Hans-Joachim Werner. Local Treatment of Electron Correlation in Molecular Clusters:  Structures and Stabilities of (H₂ O) n , n = 2−4. J. Phys. Chem. A, (102)29:5997–6003, 2002. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

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)8:3650–3675, 2017. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL

Jorg Senekowitsch, Stephen O'Neil, Peter Knowles, and Hans Joachim Werner. The 3Πg ← 3Σu⁺ transition in nitrogen (N₂²⁺). J. Phys. Chem., (95)6:2125–2127, 2005. [PUMA: chemie imported werner from:alexanderdenzel theoretische stuttgart theochem] URL