C. Hättig

Preferential pathways for light-trapping involving #b-ligated chlorophylls. (2009)

Balaban, T.S., Braun, P., Hättig, C., Hellweg, A., Kern, J., Saenger, W., ...

Biochimica et Biophysica Acta - Bioenegetics, 1787(2009) S.1254-65

DALTON Release 2 Program Manual (2008)

C. Angeli, K. L. Bak, V. Bakken, O. Christiansen, R. Cimiraglia, S. Coriani, ...

Comment on Quintuple-#z quality coupled-cluster correlation energies with triple-#z basis sets by D. P. Tew, W. Klopper, C. Neiss and C. Hättig, Phys. Chem. Chem. Phys., 2007, 9, 1921 [erratum]. (2008)

Tew, D.P., Klopper, W., Neiss, C., Hättig, C.

Physical Chemistry Chemical Physics, 10(2008) S.6325-27

Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn. (2007)

Hellweg, A., Hättig, C., Höfener, S., Klopper, W.

Theoretical Chemistry Accounts, 117(2007) S.587-97

Quintuple-#z quality correlation energies with triple-#z basis sets. (2007)

Klopper, W., Tew, D.P., Neiss, C., Hättig, C.

Molecular Quantum Mechanics : Analytic Gradients and Beyond, Internat.Conf., Budapest, H, May 29 - June 3, 2007

Explicitly-correlated coupled-cluster methods for nonlinear properties: the N§2 molecule. (2007)

Neiss, C., Hättig, C.

Workshop 'Highly Accurate Calculations of Molecular Electronic Structure', Bad Herrenalb, March 22-24, 2007

Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model. (2007)

Neiss, C., Hättig, C.

Journal of Chemical Physics, 126(2007) S.154101/1-11

Quintuple-#z quality coupled-cluster correlation energies with triple-#z basis sets. (2007)

Tew, D.P., Klopper, W., Neiss, C., Hättig, C.

Physical Chemistry Chemical Physics, 9(2007) S.1921-30

Density dependence of electric properties of binary mixtures of inert gases. (2006)

Rizzo, A., Coriani, S., Marchesan, D., Lopez Cacheiro, J., Fernandez, B., Hättig, C.

Molecular Physics, 104(2006) S.305-18

Coupled-cluster response theory with linear-r§1§2 corrections: The CC2-R12 model for excitation energies. (2006)

Fliegl, H., Hättig, C., Klopper, W.

Journal of Chemical Physics, 124(2005) S.044112/1-13

Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theory. (2006)

Paterson, M.J., Christiansen, O., Pawlowski, F., Jorgensen, P., Hättig, C., Helgaker, T., ...

Journal of Chemical Physics, 124(2006) S.54322/1-10

Structure optimizations for excited states with correlated second-order methods: CC2 and ADC(2). (2006)

Hättig, C.

Advances in Quantum Chemistry, 50(2006) S.37-60

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: A comparison with density functional results. (2006)

Pecul, M., Pawlowski, F., Jorgensen, P., Köhn, A., Hättig, C.

Journal of Chemical Physics, 124(2006) S.114101/1-10

Distributed memory parallel implementation of energies and gradients for second-order Moeller-Plesset perturbation theory with the resolution-of-the-identity approximation. (2006)

Hättig, C., Hellweg, A., Köhn, A.

Physical Chemistry Chemical Physics, 8(2006) S.1159-69

Microwave and theoretical investigation of the internal rotation in m-cresol. (2006)

Hellweg, A., Hättig, C., Merke, I., Stahl, W.

The Journal of Chemical Physics, 124(2006) S.204305/1-6

Photophysics of organic photostabilizers. Ab initio study of the excited-state deactivation mechanisms of 2-(2'-hydroxyphenyl)benzotriazole. (2006)

Sobolewski, A.L., Domcke, W., Hättig, C.

Journal of Physical Chemistry A, 110(2006) S.6301-06

Inclusion of the (T) triples correction into the linear-r§1§2 corrected coupled-cluster model CCSD(R12). (2006)

Fliegl, H., Hättig, C., Klopper, W.

International Journal of Quantum Chemistry, 106(2006) S.2306-17

Extensions of r§1§2 corrections to CC2-R12 for excited states. (2006)

Neiss, C., Hättig, C., Klopper, W.

The Journal of Chemical Physics, 125(2006) S.064111/1-7

Femtosecond pump/probe photoelectron spectroscopy of isolated C§6§0 negative ions. (2006)

Ehrler, O.T., Yang, J.P., Hättig, C., Unterreiner, A.N., Hippler, H., Kappes, M.M.

Journal of Chemical Physics, 125(2006) S.074312/1-5

Intramolecular charge-transfer mechanism in quinolidines: The role of the amino twist angle. (2006)

Hättig, C., Hellweg, A., Köhn, A.

Journal of the American Chemical Society, 128(2006) S.15672-82

Auxiliary basis sets for RI-MP2 and RI-CC2: core-valence and quintuple-#z basis sets for H to Ar and QZVPP basis sets for Li to Kr. (2005)

Hättig, C.

Computational Tools for Molecules, Clusters and Nanoclusters : Internat.Karlsruhe Nanoscience Workshop, Karlsruhe, January 23-26, 2005

Applications of the parallel implementation of the RI-CC2 program. (2005)

Hellweg, A., Hättig, C.

Computational Tools for Molecules, Clusters and Nanoclusters : Internat.Karlsruhe Nanoscience Workshop, Karlsruhe, January 23-26, 2005

Development of explicitly-correlated coupled-cluster methods for nonlinear properties. (2005)

Neiss, C., Hättig, C., Klopper, W.

Computational Tools for Molecules, Clusters and Nanoclusters : Internat.Karlsruhe Nanoscience Workshop, Karlsruhe, January 23-26, 2005 (Poster)

Calculation of energies and structures of excited states using the approximated coupled-cluster singles-and-doubles model CC2. (eingeladen) (2005)

Hättig, C.

Vortr.: Universität Bonn, 17.Januar 2005

Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core valence and quintuple-#z basis sets for H to Ar and QZVPP basis sets for Li to Kr. (2005)

Hättig, C.

Physical Chemistry Chemical Physics, 7(2005) S.59-66

Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution. (2005)

Kongsted, J., Pedersen, T.B., Strange, M., Osted, A., Hansen, A.E., Mikkelsen, K.V., ...

Chemical Physics Letters, 401(2005) S.385-92

Coupled-cluster theory with simplified linear-r§1§2 corrections: The CCSD(R12) model. (2005)

Fliegl, H., Klopper, W., Hättig, C.

Journal of Chemical Physics, 122(2005) S.84107/1-10

Excited-state intramolecular proton transfer: A survey of TDDFT and RI-CC2 excited-state potential energy surfaces. (2005)

Aquino, A.J.A., Lischka, H., Hättig, C.

Journal of Physical Chemistry A, 109(2005) S.3201-08

Explicitly-correlated coupled-cluster methods for nonlinear optical properties: the CC2-R12 model. (2005)

Neiss, C., Fliegl, H., Hättig, C., Klopper, W.

Begutachtungskolloquium des DFG-Schwerpunktprogramms 1145, Bonn, 4.-6.Juli 2005

Cauchy moments of Ne, Ar, and Kr atoms calculated using the approximate coupled cluster triples model CC3. (2005)

Pawlowski, F., Jorgensen, P., Hättig, C.

Advances in Quantum Chemistry, 48(2005) S.9-21

Frequency-dependent hyperpolarizabilities of the Ne, Ar, and Kr atoms using the approximate coupled cluster triples model CC3. (2005)

Hoest, S., Jörgensen, P., Köhn, A., Pawlowski, F., Klopper, W., Hättig, C.

Journal of Chemical Physics, 123(2005) S.094303/1-10

The second hyperpolarizability of the N§2 molecule calculated using the approximate coupled cluster triples model CC3. (2005)

Pawlowski, F., Jörgensen, P., Hättig, C.

Chemical Physics Letters, 413(2005) S.272-79

Current trends in explicitly correlated coupled cluster theory. (2005)

Klopper, W., Fliegl, H., Hättig, C., Neiss, C., Tew, D.P.

14th Conf.on Current Trends in Computational Chemistry, Jackson, Miss., November 4-5, 2005

The accuracy of ab initio molecular geometries for systems containing second-row atoms. (2005)

Coriani, S., Marchesan, D., Gauss, J., Hättig, C., Helgaker, T., Joergensen, P.

Journal of Chemical Physics, 123(2005) S.184107/1-12

Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: The role of electron-driven proton-transfer processes. (2005)

Sobolewski, A.L., Domcke, W., Hättig, C.

Proceedings of the National Academy of Sciences of the United States of America, 102(2005) S.17903-06

Ortho-phosphino-funktionalisierte Benzaldehydacetale als hemilabile Liganden, dynamischer Austausch und Struktur. (2005)

Walter, O., Ederer, H., Apostolidis, C., Hättig, C.

ADUC Chemiedozententagung, München, 6.-9.März 2005

Coupled cluster calculations of the ground state potential and interaction induced electric properties of the mixed dimers of helium, neon and argon. (2004)

Cacheiro, J.L., Fernandez, B., Marchesan, D., Coriani, S., Hättig, C., Rizzo, A.

Molecular Physics, 102(2004) S.101-10

Gauge invariance of oscillator strengths in the approximate coupled cluster triples model CC3. (2004)

Pawlowski, F., Jörgensen, P., Hättig, C.

Chemical Physics Letters, 389(2004) S.413-20

On the nature of the low-lying singlet states of 4-(Dimethyl-amino)benzonitrile. (2004)

Köhn, A., Hättig, C.

Journal of the American Chemical Society, 126(2004) S.7399-410

The hyperpolarizability of the Ne atom in the approximate coupled cluster triples model CC3. (2004)

Pawlowski, F., Jorgensen, P., Hättig, C.

Chemical Physics Letters, 391(2004) S. 27-31

Accurate coupled cluster calculation of nonlinear optical properties of molecules. (2004)

Hättig, C.

Papadopoulos, M.G. [Hrsg.]

Explizit-korrelierte Berechnung von Grundzustandsenergien und elektronischen Anregungen. (2004)

Klopper, W., Fliegl, H., Hättig, C., Samson, C.C.M.

Vortr.: Universität Bonn, 22.Januar 2004

Berechnung korrelierter Grundzustands- und Anregungsenergien großer Moleküle mit RI-MP2 und RI-CC2. (2004)

Hättig, C.

Kolloquium für Theoretische Chemie, Ruhr-Universität Bochum, 24.November 2004

The Cotton-Mouton effect of neon and argon: A benchmark study using highly correlated coupled cluster wave functions. (2004)

Rizzo, A., Kallay, M., Gauss, J., Pawlowski, F., Jorgensen, P., Hättig, C.

Journal of Chemical Physics, 121(2004) S.9461-73

Coupled-cluster response theory and its application to nonlinear optical properties and excited states. (eingeladen) (2004)

Hättig, C.

Vortr.: Universität Erlangen, 13.Dezember 2004

Calculation of frequency-dependent polarizabilities using the approximate coupled-cluster triples model CC3. (2003)

Hald, K., Pawlowski, F., Jörgensen, P., Hättig, C.

The Journal of Chemical Physics, 118(2003) S.1292-1300

A Lagrangian, integral-density direct formulation and implementation of the analytic CCSD and CCSD(T) gradients. (2003)

Hald, K., Halkier, A., Jörgensen, P., Coriani, S., Hättig, C., Helgaker, T.

The Journal of Chemical Physics, 118(2003) S.2985-98

Geometry optimizations with the coupled-cluster model CC2 using the resolution-of-the-identity approximation. (2003)

Hättig, C.

The Journal of Chemical Physics, 118(2003) S.7751-61

OPEP: A tool for the optimal partitioning of electric properties. (2003)

Angyan, J., Chipot, C., Dehez, F., Hättig, C., Jansen, G., Millot, C.

Journal of Computational Chemistry, 24(2003), 8, S.997-1008

Approximate coupled-cluster methods for excitation energies of large molecules. (2003)

Hättig, C.

A Coastal Voyage in Quantum Chemistry, M/S Polarlys, Trondheim, N, September 18-21, 2003

Ab initio calculation of the refractivity and hyperpolarizability second virial coefficients of neon gas. (2003)

Hättig, C., Lopez Cacheiro, J., Fernandez, B., Rizzo, A.

Molecular Physics, 101(2003) S.1983-1995

Ab initio calculation of the vibrational and electronic spectra of trans- and cis-azobenzene. (2003)

Fliegl, H., Köhn, A., Hättig, C., Ahlrichs, R.

Journal of the American Chemical Society, 125(2003) S.9821-27

Analytic gradients for excited states in the coupled-cluster model CC2 employing the resolution-of-the-identity approximation. (2003)

Köhn, A., Hättig, C.

Journal of Chemical Physics, 119(2003) S.5021-36

Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations. (2002)

Weigend, F., Köhn, A., Hättig, C.

The Journal of Chemical Physics, 116(2002) S.3175-83

First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis. (2002)

Hättig, C., Köhn, A., Hald, K.

The Journal of Chemical Physics, 116(2002) S.5401-10

Implementation of RI-CC2 triplet excitation energies with an application to trans-azobenzene. (2002)

Hättig, C., Hald, C.

Physical Chemistry Chemical Physics, 4(2002) S.2111-18

Comment on 'Efficient calculation of canonical MP2 energies' [P. Pulay, S. Saebo, K. Wolinski, Chem.Phys.Lett. 344(2001) 543-552]. (2002)

Köhn, A., Hättig, C.

Chemical Physics Letters, 358(2002) S.350-53

The effect of intermolecular interactions on the electric properties of helium and argon. III. Quantum statistical calculations of the dielectric second virial coefficients. (2002)

Rizzo, A., Hättig, C., Fernandez, B., Koch, H.

The Journal of Chemical Physics, 117(2002) S.2609-18

Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation. (2002)

Hättig, C., Köhn, A.

The Journal of Chemical Physics, 117(2002) S.6939-51

CC2 excitation energy calculations on large molecules using the resolution of the identity approximation. (2001)

Hättig, C., Weigend, F.

Journal of Chemical Physics, 113(2000) S.5154-61

CC3 triplet excitation energies using an explicit spin coupled excitation space. (2001)

Hald, K., Hättig, C., Olesen, J., Jörgensen, P.

Journal of Chemical Physics, 115(2001) S.3545-52

Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: The role of electron-driven proton-transfer processes

Sobolewski, Andrzej L., Domcke, Wolfgang, Hättig, C.

The UV spectra of three different conformers of the guanine/cytosine base pair were recorded recently with UV-IR double-resonance techniques in a supersonic jet [Abo-Riziq, A., Grace, L., Nir, E.,...

Tautomeric selectivity of the excited-state lifetime of guanine/cytosine base pairs: The role of electron-driven proton-transfer processes

Sobolewski, Andrzej L., Domcke, Wolfgang, Hättig, C.

The UV spectra of three different conformers of the guanine/cytosine base pair were recorded recently with UV-IR double-resonance techniques in a supersonic jet [Abo-Riziq, A., Grace, L., Nir, E.,...