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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.
Article174 days agoNatural triple excitations in local coupled cluster calculations with pair natural orbitals
Christoph Riplinger, Barbara Sandhoefer, Andreas Hansen, Frank Neese (2013). Natural triple excitations in local coupled cluster calculations with pair natural orbitals. The Journal of Chemical Physics, 139(13), DOI: 10.1063/1.4821834.
Article174 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.
Article174 days agoAn efficient and near linear scaling pair natural orbital based local coupled cluster method
Christoph Riplinger, Frank Neese (2013). An efficient and near linear scaling pair natural orbital based local coupled cluster method. The Journal of Chemical Physics, 138(3), DOI: 10.1063/1.4773581.
Article174 days agoSparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals
Peter Pinski, Christoph Riplinger, Edward F. Valeev, Frank Neese (2015). Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitals. The Journal of Chemical Physics, 143(3), DOI: 10.1063/1.4926879.
Article174 days ago