Publications of Kantharuban Sivalingam

Dittmer, A.; Leyser da Costa Gouveia, T.; Sivalingam, K.; DeBeer, S.; Neese, F.; Maganas, D. Revisiting the Band Gap Problem in Bulk Co₃O₄ and its Isostructural Zn and Al Derivatives through the Lens of Theoretical Spectroscopy. Physical Chemistry Chemical Physics 2025.

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 2025, 21, 3953–3967.

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 2025, 162, 144110.

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

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 2024, 26, 15205–15220.

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 2023, 158, 124120.

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 2021, 155, 234104.

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, 214113.

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, 214111.

Kollmar, C.; Sivalingam, K.; Neese, F. An Alternative Choice of the Zeroth-Order Hamiltonian in CASPT2 Theory. The Journal of Chemical Physics 2020, 152, 214110.

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, 014109.

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.

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, 064110.

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.

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, 054104.

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, 094111.

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.

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.

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, 1264.

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.