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- Leon Freitag, Stefan Knecht, Celestino Angeli, Markus Reiher
- Journal of chemical theory and computation
- 2017

We present a second-order N-electron valence state perturbation theory (NEVPT2) based on a density matrix renormalization group (DMRG) reference wave function that exploits a Cholesky decompositionâ€¦ (More)

- Celestino Angeli, BenoÃ®t Bories, Alex Cavallini, Renzo Cimiraglia
- The Journal of chemical physics
- 2006

A formulation of the n-electron valence state perturbation theory (NEVPT) at the third order of perturbation is presented. The present implementation concerns the so-called strongly contractedâ€¦ (More)

- I Hjelte, Olle BjÃ¶rneholm, +5 authors M. N. Piancastelli
- The Journal of chemical physics
- 2005

The below-threshold region in core-excited O2 is very complex, consisting of a multitude of exchange-split states with mixed molecular orbital-Rydberg character. We have investigated the nature ofâ€¦ (More)

- Kestutis Aidas, Celestino Angeli, +81 authors Hans Ã…gren
- Wiley interdisciplinary reviews. Computationalâ€¦
- 2014

Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MÃ¸ller-Plesset,â€¦ (More)

- Aurora Ponzi, Celestino Angeli, Renzo Cimiraglia, Sonia Coriani, Piero Decleva
- The Journal of chemical physics
- 2014

Highly correlated calculations are performed on the primary ionic states and the prominent satellite present in the outer valence photoelectron spectrum of carbon monosulfide (CS). Dyson orbitals areâ€¦ (More)

- Celestino Angeli, Jean-Paul Malrieu
- The journal of physical chemistry. A
- 2008

A complete active space self-consistent field (CASSCF) calculation of the pi system of a conjugated molecule enables one to define optimal valence pi and pi* molecular orbitals (MOs). One may defineâ€¦ (More)

- Remco W. A. Havenith, Peter R. Taylor, Celestino Angeli, Renzo Cimiraglia, Kenneth Ruud
- The Journal of chemical physics
- 2004

Extensive tests have been performed to benchmark and to compare with second-order perturbation theory based on a complete active space self-consistent field reference function (CASPT2), the recentlyâ€¦ (More)

- Celestino Angeli, Stefano Borini, Mirko Cestari, Renzo Cimiraglia
- The Journal of chemical physics
- 2004

The n-electron valence state perturbation theory (NEVPT) is reformulated in a quasidegenerate (QD) approach. The new theory allows the treatment of cases where the proximity of the energies causesâ€¦ (More)

- Aurora Ponzi, Marin Sapunar, Celestino Angeli, Renzo Cimiraglia, NaÄ‘a DoÅ¡liÄ‡, Piero Decleva
- The Journal of chemical physics
- 2016

Here we present a comparative computational study of the photoionization of furan from the ground and the two lowest-lying excited electronic states. The study aims to assess the quality of theâ€¦ (More)

- Celestino Angeli, Renzo Cimiraglia
- Computer Physics Communications
- 2013

A symbolic program performing the Formal Reduction of Density Operators (FRODO), formerly developed in the MuPAD computer algebra system with the purpose of evaluating the matrix elements of theâ€¦ (More)