Publications of Kantharuban Sivalingam

Journal Article (14)

2021
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 154 (21), 214113 (2021)
Journal Article
Guo, Y.; Sivalingam, K.; Neese, F.: Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction. The Journal of Chemical Physics 154 (21), 214111 (2021)
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 152 (21), 214110 (2020)
Journal Article
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 152 (1), 014109 (2020)
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 40 (14), pp. 1463 - 1470 (2019)
2017
Journal Article
Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F.: Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of Chemical Physics 147 (6), 064110 (2017)
Journal Article
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 38 (21), pp. 1853 - 1868 (2017)
2016
Journal Article
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 145 (5), 054104 (2016)
Journal Article
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 144 (9), 094111 (2016)
2014
Journal Article
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 6 (10), pp. 927 - 933 (2014)
2013
Journal Article
Schapiro, I.; Sivalingam, K.; Neese, F.: Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies. Journal of Chemical Theory and Computation 9 (8), pp. 3567 - 3580 (2013)
2012
Journal Article
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 131 (9), 1264 (2012)
2011
Journal Article
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 50 (16), pp. 7460 - 7477 (2011)
2010
Journal Article
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 114 (39), pp. 10750 - 10758 (2010)

Book Chapter (1)

2012
Book Chapter
Atanasov, M.; Ganyushin, D.; Sivalingam, K.; Neese, F.: A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions. In: Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II, Vol. 143, pp. 149 - 220 (Eds. Mingos, D. M. P.; Day, P.). Springer, Berlin, Heidelberg (2012)
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