Publications of Kantharuban Sivalingam

Kempfer, E. M.; Sivalingam, K.; Neese, F.: Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation Theory. Journal of Chemical Theory and Computation 21 (8), pp. 3953 - 3967 (2025)

Guo, Y.; Sivalingam, K.; Chilkuri, V. G.; Neese, F.: Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference. The Journal of Chemical Physics 162 (14), 144110 (2025)

Rao, S. V.; Manganas, D.; Sivalingam, K.; Atanasov, M.; Neese, F.: Extended Active Space Ab Initio Ligand Field Theory: Applications to Transition-Metal Ions. Inorganic Chemistry 63 (52), pp. 24672 - 24684 (2024)

Lechner, M. H.; Papadopoulos, A.; Sivalingam, K.; Auer, A. A.; Koslowski, A.; Becker, U.; Wennmohs, F.; Neese, F.: Code generation in ORCA: progress, efficiency and tight integration. Physical Chemistry Chemical Physics 26 (21), pp. 15205 - 15220 (2024)

Guo, Y.; Pavošević, F.; Sivalingam, K.; Becker, U.; Valeev, E. F.; Neese, F.: SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. VI. Linear-scaling explicitly correlated N-electron valence state perturbation theory with pair natural orbital. The Journal of Chemical Physics 158 (12), 124120 (2023)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)