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A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function
Christian Kollmar, Kantharuban Sivalingam, Benjamin Helmich‐Paris, Celestino Angeli, Frank Neese (2019). A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function. Journal of Computational Chemistry, 40(14), pp. 1463-1470, DOI: 10.1002/jcc.25801.
Article169 days agoAn efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices
Christian Kollmar, Kantharuban Sivalingam, Yang Guo, Frank Neese (2021). An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices. The Journal of Chemical Physics, 155(23), DOI: 10.1063/5.0072129.
Article169 days agoAn alternative choice of the zeroth-order Hamiltonian in CASPT2 theory
Christian Kollmar, Kantharuban Sivalingam, Frank Neese (2020). An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. The Journal of Chemical Physics, 152(21), DOI: 10.1063/5.0010019.
Article169 days agoApproximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation
Yang Guo, Kantharuban Sivalingam, Christian Kollmar, Frank Neese (2021). Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation. The Journal of Chemical Physics, 154(21), DOI: 10.1063/5.0051218.
Article169 days agoThe coupled electron pair approximation: variational formulation and spin adaptation
Christian Kollmar, Frank Neese (2010). The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics, 108(19-20), pp. 2449-2458, DOI: 10.1080/00268976.2010.496743.
Article169 days ago