Saroj Mukhopadhyay

TL;DR: In this article, an eigenvalue-independent partitioning technique in Fock space is proposed to convert the CC equations for each m -hole, n -particle model space of dimension N (m,n) to a non-Hermitian eigenproblem of larger dimension.

TL;DR: In this article, it is shown that if only excitation energies, rather than the full wave-operator Ω, are desired, then no theoretical error is made, and the theoretical status of earlier applications which had used formulae appropriate to IN, yet ignored disconnected diagrams, is analyzed.

TL;DR: It is shown that both the main and the satellite peaks from UCC-LRT for the one valence problems are core-valence extensive owing to the hermitized nature of the underlying operator to be diagonalized, and hence the energy differences are fully extensive.

TL;DR: In this article, the relative computational efficacies of the open-shell coupled-cluster (OSCC) theory and the CC-based linear response theory (CC-LRT) for computing excitation energies directly were investigated.

TL;DR: In this article, the authors report the first ab initio molecular applications of linear response theory in the coupled-cluster framework for calculating inner and outer valence ionization potentials (IPs).