Publications of Christian Kollmar

Journal Article (8)

2021
Journal Article
Kollmar, C.; Sivalingam, K.; Guo, Y.; Neese, F. An Efficient Implementation of the NEVPT2 and CASPT2 Methods Avoiding Higher-Order Density Matrices. The Journal of Chemical Physics 2021, 155.
Journal Article
Guo, Y.; Sivalingam, K.; Kollmar, C.; Neese, F. 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 2021, 154.
2020
Journal Article
Kollmar, C.; Sivalingam, K.; Neese, F. An Alternative Choice of the Zeroth-Order Hamiltonian in CASPT2 Theory. The Journal of Chemical Physics 2020, 152.
2019
Journal Article
Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F. A Perturbation-Based Super-CI Approach for the Orbital Optimization of a CASSCF Wave Function. Journal of Computational Chemistry 2019, 40, 1463–1470.
2014
Journal Article
Kollmar, C.; Neese, F. The Static Response Function in Kohn-Sham Theory: An Appropriate Basis for its Matrix Representation in Case of Finite AO Basis Sets. The Journal of Chemical Physics 2014, 141.
2011
Journal Article
Kollmar, C.; Neese, F. An Orbital-Invariant and Strictly Size Extensive Post-Hartree-Fock Correlation Functional. The Journal of Chemical Physics 2011, 135.
Journal Article
Kollmar, C.; Neese, F. The Relationship between Double Excitation Amplitudes and Z Vector Components in some Post-Hartree-Fock Correlation Methods. The Journal of Chemical Physics 2011, 135.
2010
Journal Article
Kollmar, C.; Neese, F. The Coupled Electron Pair Approximation: Variational Formulation and Spin Adaptation. Molecular Physics 2010, 108, 2449–2458.
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