C. Angeli, S. Borini, M. Cestari, R. Cimiraglia “A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach”
Journal of Chemical Physics 121(9), 4043-4049 (2004), DOI:
C. Angeli, S. Borini, R. Cimiraglia “An application of second-order n-electron valence state perturbation theory to the calculation of excited states”
Theoretical Chemistry Accounts 111(2-6), 352-357 (2004), DOI:
C. Angeli, S. Borini, L. Ferrighi, R. Cimiraglia “A CASSCF theoretical study of the vibrational frequencies and structure of formaldehyde, acetaldehyde and acetone valence excited states”
Journal of Molecular Structure (THEOCHEM) 718(1-3), 55-69 (2005), DOI:
C. Angeli, S. Borini, L. Ferrighi, R. Cimiraglia “Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: Formaldehyde, acetaldehyde and acetone”
Journal of Chemical Physics 122, 114304-114313 (2005), DOI:
S. Borini, D. Maynau, S. Evangelisti “A combined freeze-and-cut strategy for the description of large molecular systems using a localized orbitals approach”
Journal of Computational Chemistry 26(10), 1042-1051 (2005), DOI:
C. Angeli, S. Borini, R. Cimiraglia “Kmonodim: a program for the numerical resolution of the one-dimensional Schrodinger equation”
Journal of Chemical Education 82, 795-800 (2005)
C. Angeli, S. Borini, A. Cavallini, M. Cestari, R. Cimiraglia, L. Ferrighi, M. Sparta “Developments in the n-electron Valence State Perturbation Theory”
International Journal of Quantum Chemistry, 106(3), 686-691 (2006) DOI:
A. Monari, G. L. Bendazzoli, S. Evangelisti, C. Angeli, N. B. Amor, S. Borini, D. Maynau, and E. Rossi “The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions: A Test Study on the Neon Dimer”
Journal of Chemical Theory and Computation, 3 (2), 477-485 (2007). DOI:
C. Angeli, G. L. Bendazzoli, S. Borini, R. Cimiraglia, A. Emerson, S. Evangelisti, D. Maynau, A. Monari, E. Rossi, J. Sanchez-Marin, P. G. Szalay, A. Tajti “The problem of interoperability: A common data format for quantum chemistry codes”
International Journal of Quantum Chemistry, 107 (11), 2082-2091 (2007), DOI:
S. Borini, A. Monari, E. Rossi, A. Tajti, C. Angeli, G. L. Bendazzoli, R. Cimiraglia, A. Emerson, S. Evangelisti, D. Maynau, J. Sanchez-Marin, and P. G. Szalay “FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library”
J. Chem. Inf. Model., 47 (3), 1271-1277 (2007), DOI:
S. Hoyau, N. Ben Amor, S. Borini, S. Evangelisti and D. Maynau “Acetone-water complexes at MRCI level using localized orbitals: n -> pi* and pi -> pi* electronic transitions”
Chemical Physics Letters 451 (1-3), 141-146 (2008) DOI:
