Kantharuban Sivalingam

发表

SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.

Frank Neese, Edward F. Valeev, Kantharuban Sivalingam, 2016, The Journal of chemical physics.

A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions

F. Neese, M. Atanasov, Kantharuban Sivalingam, 2011 .

Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics.

Frank Neese, Garnet Kin-Lic Chan, Kantharuban Sivalingam, 2014, Nature chemistry.

Systematic theoretical study of the zero-field splitting in coordination complexes of Mn(III). Density functional theory versus multireference wave function approaches.

F. Neese, C. Duboc, Kantharuban Sivalingam, 2010, The journal of physical chemistry. A.

An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory.

F. Neese, Kantharuban Sivalingam, C. Kollmar, 2020, The Journal of chemical physics.

Detailed ab initio first-principles study of the magnetic anisotropy in a family of trigonal pyramidal iron(II) pyrrolide complexes.

D. Pantazis, F. Neese, M. Atanasov, 2011, Inorganic chemistry.

A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function

Frank Neese, Celestino Angeli, Benjamin Helmich-Paris, 2019, J. Comput. Chem..

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.

F. Neese, Lucas Lang, Kantharuban Sivalingam, 2020, The Journal of chemical physics.

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

Edward F. Valeev, F. Neese, Yang Guo, 2017, The Journal of chemical physics.

Comparison of fully internally and strongly contracted multireference configuration interaction procedures.

Frank Neese, Kantharuban Sivalingam, Alexander A Auer, 2016, The Journal of chemical physics.

A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

Frank Neese, Kantharuban Sivalingam, Martin Krupička, 2017, J. Comput. Chem..

Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies.

F. Neese, I. Schapiro, Kantharuban Sivalingam, 2013, Journal of chemical theory and computation.

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation.

F. Neese, Yang Guo, Kantharuban Sivalingam, 2021, The Journal of chemical physics.

An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices.

F. Neese, Yang Guo, Kantharuban Sivalingam, 2021, The Journal of chemical physics.

Erratum: "An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory" [J. Chem. Phys. 152, 214110 (2020)].

F. Neese, Kantharuban Sivalingam, C. Kollmar, 2020, The Journal of chemical physics.

A General Approach for Automatic Generation of Working Equations in Electronic Structure Theory Based on Excitation Operators in Second Quantization

F. Neese, Kantharuban Sivalingam, Lee M J Huntington, 2017 .

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).

Edward F. Valeev, F. Neese, Yang Guo, 2017, The Journal of chemical physics.

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction.

F. Neese, Yang Guo, Kantharuban Sivalingam, 2021, The Journal of chemical physics.