A
Alex Cavallini
Researcher at University of Ferrara
Publications - 4
Citations - 232
Alex Cavallini is an academic researcher from University of Ferrara. The author has contributed to research in topics: Ab initio quantum chemistry methods & n-electron valence state perturbation theory. The author has an hindex of 4, co-authored 4 publications receiving 213 citations.
Papers
More filters
Journal ArticleDOI
Third-order multireference perturbation theory: the n-electron valence state perturbation-theory approach.
TL;DR: A formulation of the n-electron valence state perturbation theory (NEVPT) at the third order of perturbations is presented and the so-called strongly contracted variant of NEVPT, where only a subspace of the first-order interacting space is taken into account, is presented.
Journal ArticleDOI
Ground states of the Mo2, W2, and CrMo molecules: a second and third order multireference perturbation theory study.
TL;DR: The third order results for Mo(2) and W(2), and CrMo reproduce the equilibrium distances r(e) and the harmonic frequencies omega( e) in fairly good accordance with the experimental values but tend to underestimate the dissociation energy.
Journal ArticleDOI
An ab initio multireference perturbation theory study on the manganese dimer
TL;DR: The potential energy curves of the ground state and of some excited states of the manganese dimer have been calculated over a wide range of internuclear distances using the second order n-electron valence state perturbation theory applied to a complete active space self-consistent field reference wave function.
Journal ArticleDOI
Developments in the n‐electron valence state perturbation theory
Celestino Angeli,Stefano Borini,Alex Cavallini,Mirko Cestari,Renzo Cimiraglia,Lara Ferrighi,Manuel Sparta +6 more
TL;DR: In this paper, a new version of the n-electron valence state perturbation theory, called QD-NEVPT, based on quasi-degenerate perturbations is presented.