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The last 5 uploaded publications
The ORCA quantum chemistry program package
Frank Neese, Frank Wennmohs, Ute Becker, Christoph Riplinger (2020). The ORCA quantum chemistry program package. The Journal of Chemical Physics, 152(22), DOI: 10.1063/5.0004608.
Article173 days agoSparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory
Christoph Riplinger, Peter Pinski, Ute Becker, Edward F. Valeev, Frank Neese (2016). Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. The Journal of Chemical Physics, 144(2), DOI: 10.1063/1.4939030.
Article173 days agoEfficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange
Frank Neese, Frank Wennmohs, Andreas Hansen, Ute Becker (2008). Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange. Chemical Physics, 356(1-3), pp. 98-109, DOI: 10.1016/j.chemphys.2008.10.036.
Article173 days agoCommunication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]
Yang Guo, Christoph Riplinger, Ute Becker, Dimitrios G. Liakos, Yury Minenkov, Luigi Cavallo, Frank Neese (2018). Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics, 148(1), DOI: 10.1063/1.5011798.
Article173 days agoA new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
Masaaki Saitow, Ute Becker, Christoph Riplinger, Edward F. Valeev, Frank Neese (2017). A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory. The Journal of Chemical Physics, 146(16), DOI: 10.1063/1.4981521.
Article173 days ago