Sfoglia per Autore
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
The effect of thermodiffusion on the stability of a salinity gradient solar pond
file con accesso da definire2005 Angeli, Celestino; Leonardi, E.
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
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions
2005 Angeli, Celestino; Cimiraglia, Renzo
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.
The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study
file con accesso da definire2006 Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo
Third-order multireference perturbation theory: the n-electron valence state perturbation theory approach
file con accesso da definire2006 Angeli, Celestino; Bories, B.; Cavallini, Alex; Cimiraglia, Renzo
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 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 Simple Approximate Perturbation Approach to Quasi-degenerate Systems
file con accesso da definire2006 Angeli, Celestino; Cimiraglia, Renzo; Malrieu, J. P.
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
Developments in the n-electron valence state perturbation theory
2006 Angeli, Celestino; Borini, Stefano; Cavallini, Alex; Cestari, M.; Cimiraglia, Renzo; Ferrighi, L.; Sparta, M.
The calculation of the correlation energy in ground and excited states: the n-electron valence state perturbation theory approach.
file con accesso da definire2007 Cimiraglia, Renzo; Angeli, Celestino
New perspectives in multireference perturbation theory: the n-electron valence state approach
file con accesso da definire2007 Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo
FORTRAN interface for code interoperability in Quantum chemistry: The Q5cost library
file con accesso da definire2007 Borini, Stefano; Monari, A.; Rossi, E.; Tajti, A.; Angeli, Celestino; Bendazzoli, G. L.; Cimiraglia, Renzo; Emerson, A.; Evangelisti, S.; Maynau, D.; SANCHEZ MARIN, J.; Szalay, P.
Bond electron pair: its relevance and analysis from the quantum chemistry point of view
file con accesso da definire2007 Malrieu, J. P.; Guihery, N.; Calzado, C. J.; Angeli, Celestino
The problem of interoperability: a common data format for Quantum Chemistry codes
file con accesso da definire2007 Angeli, Celestino; Bendazzoli, G. L.; Borini, Stefano; Cimiraglia, Renzo; Emerson, A.; Evangelisti, S.; Maynau, D.; Monari, A.; Rossi, E.; SANCEZ MARIN, J.; Slazay, P. G.; Tajti, A.
Ground state of the Mo2, W2 and MoCr molecules: a second and third order multireference perturbation theory study
file con accesso da definire2007 Angeli, Celestino; Cavallini, Alex; Cimiraglia, Renzo
The effect of the basis-set superposition error on the calculation of dispersion interactions: a test study on the neon dimer
file con accesso da definire2007 Monari, A.; Bendazzoli, G. L.; Evangelisti, S.; Angeli, Celestino; BEN AMOR, N.; Borini, Stefano; Maynau, D.; Rossi, E.
A multireference perturbation theory study on the vertical electronic spectrum of thiophene
file con accesso da definire2007 Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo
Titolo | Data di pubblicazione | Autore(i) | File |
---|---|---|---|
A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states | 2005 | Angeli, Celestino; Borini, Stefano; Ferrighi, L.; Cimiraglia, Renzo | file con accesso da definire |
The effect of thermodiffusion on the stability of a salinity gradient solar pond | 2005 | Angeli, Celestino; Leonardi, E. | file con accesso da definire |
Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde and acetone | 2005 | Angeli, Celestino; Borini, Stefano; Ferrighi, L.; Cimiraglia, Renzo | file con accesso da definire |
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions | 2005 | Angeli, Celestino; Cimiraglia, Renzo | |
A convenient decontraction procedure of internally contracted state-specific multireference algorithms | 2006 | Angeli, Celestino; Calzado, C. J.; Cimiraglia, Renzo; Malrieu, J. P. | file con accesso da definire |
The vertical electronic spectrum of pyrrole: A second and third order n-electron valence state perturbation theory study | 2006 | Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |
Third-order multireference perturbation theory: the n-electron valence state perturbation theory approach | 2006 | Angeli, Celestino; Bories, B.; Cavallini, Alex; Cimiraglia, Renzo | file con accesso da definire |
A computational study of salt diffusion and heat extraction in solar pond plants | 2006 | Angeli, Celestino; Leonardi, E.; Maciocco, L. | file con accesso da definire |
A priori complete active space self consistent field localized orbitals: an application on linear polyenes | 2006 | Angeli, Celestino; Sparta, M.; Cimiraglia, Renzo | file con accesso da definire |
A Simple Approximate Perturbation Approach to Quasi-degenerate Systems | 2006 | Angeli, Celestino; Cimiraglia, Renzo; Malrieu, J. P. | file con accesso da definire |
An application of second and third-order n-electron valence state perturbation theory to the calculation of the vertical electronic spectrum of furan | 2006 | Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |
Developments in the n-electron valence state perturbation theory | 2006 | Angeli, Celestino; Borini, Stefano; Cavallini, Alex; Cestari, M.; Cimiraglia, Renzo; Ferrighi, L....; Sparta, M. | |
The calculation of the correlation energy in ground and excited states: the n-electron valence state perturbation theory approach. | 2007 | Cimiraglia, Renzo; Angeli, Celestino | file con accesso da definire |
New perspectives in multireference perturbation theory: the n-electron valence state approach | 2007 | Angeli, Celestino; Pastore, Mariachiara; Cimiraglia, Renzo | file con accesso da definire |
FORTRAN interface for code interoperability in Quantum chemistry: The Q5cost library | 2007 | Borini, Stefano; Monari, A.; Rossi, E.; Tajti, A.; Angeli, Celestino; Bendazzoli, G. L.; Cimiragl...ia, Renzo; Emerson, A.; Evangelisti, S.; Maynau, D.; SANCHEZ MARIN, J.; Szalay, P. | file con accesso da definire |
Bond electron pair: its relevance and analysis from the quantum chemistry point of view | 2007 | Malrieu, J. P.; Guihery, N.; Calzado, C. J.; Angeli, Celestino | file con accesso da definire |
The problem of interoperability: a common data format for Quantum Chemistry codes | 2007 | Angeli, Celestino; Bendazzoli, G. L.; Borini, Stefano; Cimiraglia, Renzo; Emerson, A.; Evangelist...i, S.; Maynau, D.; Monari, A.; Rossi, E.; SANCEZ MARIN, J.; Slazay, P. G.; Tajti, A. | file con accesso da definire |
Ground state of the Mo2, W2 and MoCr molecules: a second and third order multireference perturbation theory study | 2007 | Angeli, Celestino; Cavallini, Alex; Cimiraglia, Renzo | file con accesso da definire |
The effect of the basis-set superposition error on the calculation of dispersion interactions: a test study on the neon dimer | 2007 | Monari, A.; Bendazzoli, G. L.; Evangelisti, S.; Angeli, Celestino; BEN AMOR, N.; Borini, Stefano;... Maynau, D.; Rossi, E. | file con accesso da definire |
A multireference perturbation theory study on the vertical electronic spectrum of thiophene | 2007 | Pastore, Mariachiara; Angeli, Celestino; Cimiraglia, Renzo | file con accesso da definire |
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