ANGELI, Celestino
ANGELI, Celestino
Dipartimento di Scienze chimiche, farmaceutiche ed agrarie
A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states
file con accesso da definire2005 Angeli, Celestino; Borini, Stefano; Ferrighi, L.; Cimiraglia, Renzo
A comparison of various approaches in internally contracted multireference configuration interaction: the carbon dimer as a test case
file con accesso da definire2012 Angeli, Celestino; Cimiraglia, Renzo; M., Pastore
A computational study of salt diffusion and heat extraction in solar pond plants
file con accesso da definire2006 Angeli, Celestino; Leonardi, E.; Maciocco, L.
A convenient decontraction procedure of internally contracted state-specific multireference algorithms
file con accesso da definire2006 Angeli, Celestino; Calzado, C. J.; Cimiraglia, Renzo; Malrieu, J. P.
A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves
2017 Giner, Emmanuel; Angeli, Celestino; Garniron, Yann; Scemama, Anthony; Malrieu, Jean-Paul
A multireference n-electron Valence State Perturbation Theory study of the electronic spectrum of s-tetrazine
file con accesso da definire2009 Angeli, Celestino; Cimiraglia, Renzo; M., Cestari
A multireference perturbation theory study on the Fe2 molecule: in quest of the ground state
file con accesso da definire2011 Angeli, Celestino; Cimiraglia, Renzo
A multireference perturbation theory study on the vertical electronic spectrum of thiophene
file con accesso da definire2007 Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo
A novel perturbation-based CAS-SCF algorithm: application to the direct calculation of localized orbitals
file con accesso da definire2002 Angeli, Celestino; Evangelisti, S.; Cimiraglia, Renzo; Maynau, D.
A one-dimensional numerical study of the salt diffusion in a salinity-gradient solar pond
file con accesso da definire2004 Angeli, Celestino; Leonardi, E.
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function
2019 Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F.
A priori complete active space self consistent field localized orbitals: an application on linear polyenes
file con accesso da definire2006 Angeli, Celestino; Sparta, M.; Cimiraglia, Renzo
A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach
file con accesso da definire2004 Angeli, Celestino; Borini, Stefano; Cestari, M.; Cimiraglia, Renzo
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems
file con accesso da definire2006 Angeli, Celestino; Cimiraglia, Renzo; Malrieu, J. P.
A surface hopping study of energy transfer in Na + Cd* collisions
file con accesso da definire1996 Angeli, Celestino; Granucci, G.; Persico, M.
A theoretical study of BeN linear chains: Variational and perturbative approaches
file con accesso da definire2009 Pastore, Mariachiara; A., Monari; Angeli, Celestino; G. L., Bendazzoli; Cimiraglia, Renzo; S., Evangelisti
Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde and acetone
file con accesso da definire2005 Angeli, Celestino; Borini, Stefano; Ferrighi, L.; Cimiraglia, Renzo
An ab initio multireference perturbation theory study on the manganese dimer.
file con accesso da definire2008 Angeli, Celestino; Cavallini, Alex; Cimiraglia, Renzo
An analysis of the dynamic sigma polarization in the V state of ethene
file con accesso da definire2010 Angeli, Celestino
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan
file con accesso da definire2006 Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo