List of works - Celestino Angeli

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves.

scientific article published in June 2017

A convenient decontraction procedure of internally contracted state-specific multireference algorithms

scientific article published in June 2006

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

scientific article published on 23 February 2019

A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

scientific article published on 01 September 2004

A theoretical study of Be(N) linear chains: variational and perturbative approaches

scientific article published in July 2009

Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone.

scientific article published in March 2005

An ab initio multireference perturbation theory study on the manganese dimer

scientific article published on 01 June 2008

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

scientific article published in July 2009

Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzene

scientific article

Behavior of the Position-Spread Tensor in Diatomic Systems

scientific article published on 21 November 2013

Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

scientific article published on 12 June 2014

Bond electron pair: its relevance and analysis from the quantum chemistry point of view

scientific article published on 01 January 2007

Calibration of the n-electron valence state perturbation theory approach

scientific article

Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

scientific article published on 01 May 2008

Charge-displacement analysis for excited states

scientific article published on 01 February 2014

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

scientific article

Constant-atomic-final-state filtering of dissociative states in the O1s→σ* core excitation in O2

scientific article published on 01 August 2005

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

scientific article published in September 2014

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

scientific article published on 24 September 2012

Dynamical photoionization observables of the CS molecule: The role of electron correlation

scientific article published on 01 May 2014

Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex

scientific article published on 05 March 2015

Electronic structure investigation of the evanescent AtO(+) ion.

scientific article published in May 2014

Excitation energies of retinal chromophores: critical role of the structural model.

scientific article published on 11 July 2012

Ground states of the Mo2, W2, and CrMo molecules: a second and third order multireference perturbation theory study

scientific article published on 01 August 2007

Improving the calculation of magnetic coupling constants in MRPT methods

scientific article published on 03 July 2014

Influence of the interaction potential and of the temperature on the thermodiffusion (Soret) coefficient in a model system

scientific article published in February 2008

Introduction of n-electron valence states for multireference perturbation theory

scientific article (publication date: 15 June 2001)

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

scientific article published on 6 September 2013

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory

scientific article published on 01 September 2015

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

article published in 2012

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

scientific article published on 01 April 2008

On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.

scientific article published in May 2009

On the nature of the pi --> pi* ionic excited states: the V state of ethene as a prototype

scientific article published on 01 June 2009

Photoionization of furan from the ground and excited electronic states

scientific article

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

scientific article published on 11 June 2014

Some useful odds and ends from the n-electron valence state perturbation theory

scientific article published on 07 May 2014

Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

scientific article published in March 2016

Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting consolute critical phenomena

scientific article published on 01 March 2010

Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting evaporation/condensation phase transition

scientific article published on 01 March 2011

The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

scientific article published on 01 September 2016

The Dalton quantum chemistry program system

scientific article (publication date: May 2014)

The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions: A Test Study on the Neon Dimer

scientific article published in March 2007

The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

scientific article published on 11 July 2011

The localization tensor for the H2 molecule: closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction.

scientific article published in February 2013

The problem of interoperability: A common data format for quantum chemistry codes

scholarly article by Celestino Angeli et al published 2007 in International Journal of Quantum Chemistry

The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

scientific article published on 01 July 2012

Third-order multireference perturbation theory: the n-electron valence state perturbation-theory approach

scientific article published on 01 February 2006

X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s-->sigma* resonance: experiment and theory

scientific article published on 01 February 2008

n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants

List of works by Celestino Angeli

A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves.

A convenient decontraction procedure of internally contracted state-specific multireference algorithms

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

A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach

A theoretical study of Be(N) linear chains: variational and perturbative approaches

Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone.

An ab initio multireference perturbation theory study on the manganese dimer

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

Aromaticity: an ab initio evaluation of the properly cyclic delocalization energy and the pi-delocalization energy distortivity of benzene

Behavior of the Position-Spread Tensor in Diatomic Systems

Beryllium Dimer: A Bond Based on Non-Dynamical Correlation

Bond electron pair: its relevance and analysis from the quantum chemistry point of view

Calibration of the n-electron valence state perturbation theory approach

Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?

Charge-displacement analysis for excited states

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Constant-atomic-final-state filtering of dissociative states in the O1s→σ* core excitation in O2

Density Relaxation in Time-Dependent Density Functional Theory: Combining Relaxed Density Natural Orbitals and Multireference Perturbation Theories for an Improved Description of Excited States

Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model

Dynamical photoionization observables of the CS molecule: The role of electron correlation

Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+bimetallic complex

Electronic structure investigation of the evanescent AtO(+) ion.

Excitation energies of retinal chromophores: critical role of the structural model.

Ground states of the Mo2, W2, and CrMo molecules: a second and third order multireference perturbation theory study

Improving the calculation of magnetic coupling constants in MRPT methods

Influence of the interaction potential and of the temperature on the thermodiffusion (Soret) coefficient in a model system

Introduction of n-electron valence states for multireference perturbation theory

Mapping the Excited State Potential Energy Surface of a Retinal Chromophore Model with Multireference and Equation-of-Motion Coupled-Cluster Methods

Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4](2-) molecules: Some insights from wave function theory

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

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.

On the nature of the pi --> pi* ionic excited states: the V state of ethene as a prototype

Photoionization of furan from the ground and excited electronic states

Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection

Some useful odds and ends from the n-electron valence state perturbation theory

Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting consolute critical phenomena

Temperature and composition dependence of the Soret coefficient in Lennard-Jones mixtures presenting evaporation/condensation phase transition

The "Fermi hole" and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function

The Dalton quantum chemistry program system

The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions: A Test Study on the Neon Dimer

The electronic structure of Ullman's biradicals: an orthogonal valence bond interpretation

The localization tensor for the H2 molecule: closed formulae for the Heitler-London and related wavefunctions and comparison with full configuration interaction.

The problem of interoperability: A common data format for quantum chemistry codes

The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

Third-order multireference perturbation theory: the n-electron valence state perturbation-theory approach

X-ray absorption and resonant Auger spectroscopy of O2 in the vicinity of the O 1s-->sigma* resonance: experiment and theory

n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants