Publikationen von Christian Kollmar

Zeitschriftenartikel (7)

2021
Zeitschriftenartikel
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
Zeitschriftenartikel
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
Zeitschriftenartikel
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
Zeitschriftenartikel
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
Zeitschriftenartikel
Kollmar, C.; Neese, F. An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional. The Journal of Chemical Physics 2011, 135.
Zeitschriftenartikel
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
Zeitschriftenartikel
Kollmar, C.; Neese, F. The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics 2010, 108, 2449–2458.
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