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Christof Hättig
Researcher at Ruhr University Bochum
Publications - 200
Citations - 17208
Christof Hättig is an academic researcher from Ruhr University Bochum. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 56, co-authored 191 publications receiving 15284 citations. Previous affiliations of Christof Hättig include University of Bonn & Aarhus University.
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Journal ArticleDOI
Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations
TL;DR: In this article, the second-order Moller-Plesset perturbation theory (MP2) correlation energy with the cardinal number X is investigated for the correlation consistent basis-set series cc-pVXZ and cc-PV(X+d)Z.
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CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
Christof Hättig,Florian Weigend +1 more
TL;DR: A new implementation of the approximate coupled cluster singles and doubles method CC2 is reported, which is suitable for large scale integral-direct calculations and employs the resolution of the identity (RI) approximation for two-electron integrals to reduce the CPU time needed for calculation and I/O of these integrals.
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The Dalton quantum chemistry program system
Kestutis Aidas,Celestino Angeli,Keld L. Bak,Vebjørn Bakken,Radovan Bast,Linus Boman,Ove Christiansen,Renzo Cimiraglia,Sonja Coriani,Pål Dahle,Erik K. Dalskov,Ulf Ekström,Thomas Enevoldsen,Janus J. Eriksen,Patrick Ettenhuber,Berta Fernández,Lara Ferrighi,Heike Fliegl,Luca Frediani,Kasper Hald,Asger Halkier,Christof Hättig,Hanne Heiberg,Trygve Helgaker,Alf C. Hennum,Hinne Hettema,Eirik Hjertenæs,Stine Høst,Ida-Marie Høyvik,Maria Francesca Iozzi,Brannislav Jansik,Hans-Jørgen Aa. Jensen,Dan Jonsson,Poul Jørgensen,Johanna Kauczor,Sheela Kirpekar,Thomas Kjærgaard,Wim Klopper,Stefan Knecht,Rika Kobayashi,Henrik Koch,Jacob Kongsted,Andreas Krapp,Kasper Kristensen,Andrea Ligabue,Ola B. Lutnæs,Juan Ignacio Melo,Kurt V. Mikkelsen,Rolf H. Myhre,Christian Neiss,Christian B. Nielsen,Patrick Norman,Jeppe Olsen,Jógvan Magnus Haugaard Olsen,Anders Osted,Martin J. Packer,Filip Pawłowski,Thomas Bondo Pedersen,Patricio Federico Provasi,Simen Reine,Zilvinas Rinkevicius,Torgeir A. Ruden,Kenneth Ruud,Vladimir V. Rybkin,Paweł Sałek,Claire C. M. Samson,Alfredo Sánchez de Merás,Trond Saue,Stephan P. A. Sauer,Bernd Schimmelpfennig,Kristian Sneskov,Arnfinn Hykkerud Steindal,Kristian O. Sylvester-Hvid,Peter R. Taylor,Andrew M. Teale,Erik I. Tellgren,David P. Tew,Andreas J. Thorvaldsen,Lea Thøgersen,Olav Vahtras,Mark A. Watson,David J. D. Wilson,Marcin Ziółkowski,Hans Ågren +83 more
TL;DR: Dalton is a powerful general‐purpose program system for the study of molecular electronic structure at the Hartree–Fock, Kohn–Sham, multiconfigurational self‐consistent‐field, Møller–Plesset, configuration‐interaction, and coupled‐cluster levels of theory.
Journal ArticleDOI
Turbomole
Journal ArticleDOI
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core–valence and quintuple-ζ basis sets for H to Ar and QZVPP basis sets for Li to Kr
TL;DR: In this paper, an implementation of analytic basis set gradients is reported for the optimization of auxiliary basis sets in resolution-of-the-identity second-order Moller-Plesset perturbation theory (RI-MP2) and approximate coupled-cluster singles-and-doubles (CC2) calculations.