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List of works by Kantharuban Sivalingam

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

scientific article published on 23 February 2019

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

scientific article published on 13 June 2017

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

scientific article published on 01 June 2020

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

scientific article published in 2021

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

scientific article published in 2021

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

scientific article published on 31 July 2013

Comparison of fully internally and strongly contracted multireference configuration interaction procedures

scientific article published in August 2016

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

scientific article

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

scientific article published in August 2017

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

scientific article published on 31 August 2014

Metal-to-metal charge-transfer transitions: reliable excitation energies from ab initio calculations

article published in 2012

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

scientific article published on March 2016

Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches

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

scientific article published on 01 January 2020

Theoretical Determination of the Zero-Field Splitting in Copper Acetate Monohydrate

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