Publikationen von Christian Kollmar

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, 234104.

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, 214113.

Kollmar, C.; Sivalingam, K.; Neese, F. An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. The Journal of Chemical Physics 2020, 152, 214110.

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.

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, 134106.

Kollmar, C.; Neese, F. An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional. The Journal of Chemical Physics 2011, 135, 084102.

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, 064103.

Kollmar, C.; Neese, F. The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics 2010, 108, 2449–2458.