Publications of 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 155 (23), 234104 (2021)

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 154 (21), 214113 (2021)

Kollmar, C.; Sivalingam, K.; Neese, F.: An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. The Journal of Chemical Physics 152 (21), 214110 (2020)

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 40 (14), pp. 1463 - 1470 (2019)

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 141 (13), 134106 (2014)

Kollmar, C.; Neese, F.: An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functional. The Journal of Chemical Physics 135 (8), 084102 (2011)

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 135 (6), 064103 (2011)

Kollmar, C.; Neese, F.: The coupled electron pair approximation: variational formulation and spin adaptation. Molecular Physics 108 (19-20), pp. 2449 - 2458 (2010)