Suchergebnisse

Zeitschriftenartikel (12)

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.
Zeitschriftenartikel
Lang, L.; Sivalingam, K.; Neese, F. The combination of multipartitioning of the Hamiltonian with canonical Van Vleck perturbation theory leads to a Hermitian variant of quasidegenerate N-electron valence perturbation 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.
2017
Zeitschriftenartikel
Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F. Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of Chemical Physics 2017, 147.
Zeitschriftenartikel
Krupička, M.; Sivalingam, K.; Huntington, L.; Auer, A. A.; Neese, F. A toolchain for the automatic generation of computer codes for correlated wavefunction calculations. Journal of Computational Chemistry 2017, 38, 1853–1868.
2016
Zeitschriftenartikel
Sivalingam, K.; Krupicka, M.; Auer, A. A.; Neese, F. Comparison of fully internally and strongly contracted multireference configuration interaction procedures. The Journal of Chemical Physics 2016, 145.
Zeitschriftenartikel
Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F. SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory. The Journal of Chemical Physics 2016, 144.
2014
Zeitschriftenartikel
Sharma, S.; Sivalingam, K.; Neese, F.; Chan, G. K.-L. Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics. Nature Chemistry 2014, 6, 927–933.
2013
Zeitschriftenartikel
Schapiro, I.; Sivalingam, K.; Neese, F. Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2013, 9, 3567–3580.
2012
Zeitschriftenartikel
Domingo, A.; Àngels Carvajal, M.; de Graaf, C.; Sivalingam, K.; Neese, F.; Angeli, C. Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations. Theoretical Chemistry Accounts 2012, 131.
2011
Zeitschriftenartikel
Atanasov, M.; Ganyushin, D.; Pantazis, D. A.; Sivalingam, K.; Neese, F. Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes. Inorganic Chemistry 2011, 50, 7460–7477.
2010
Zeitschriftenartikel
Duboc, C.; Ganyushin, D.; Sivalingam, K.; Collomb, M.-N.; Neese, F. Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches. The Journal of Physical Chemistry A 2010, 114, 10750–10758.

Buchkapitel (1)

2012
Buchkapitel
Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F. A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions; Mingos, D. M. P., Day, P., Hrsg.; Mingos, D. M. P., Day, P., Hrsg.; Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II; Springer: Berlin, Heidelberg, 2012; Bd. 143, S 149–220.
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