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 2021, 154.
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 2021, 154.
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 2020, 152.
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 2020, 152.
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 2019, 40, 1463–1470.
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 2017, 147.
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 2017, 38, 1853–1868.
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 2016, 145.
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 2016, 144.
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 2014, 6, 927–933.
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 2013, 9, 3567–3580.
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 2012, 131.
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 2011, 50, 7460–7477.
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 2010, 114, 10750–10758.

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; Mingos, D. M. P., Day, P., Eds.; Mingos, D. M. P., Day, P., Series Eds.; Structure and Bonding: Molecular Electronic Structures of Transition Metal Complexes II; Springer: Berlin, Heidelberg, 2012; Vol. 143, pp 149–220.
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