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Celestino Angeli
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2010 – 2019
- 2019
- [j11]Christian Kollmar
, Kantharuban Sivalingam
A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function. J. Comput. Chem. 40(14): 1463-1470 (2019) - 2015
- [j10]Alex Domingo
Electronic reorganization triggered by electron transfer: The intervalence charge transfer of a Fe3+/Fe2+ bimetallic complex. J. Comput. Chem. 36(11): 861-869 (2015) - 2014
- [j9]Elda Rossi
Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model. J. Comput. Chem. 35(8): 611-621 (2014) - [j8]Mariano Spivak, Celestino Angeli
Improving the calculation of magnetic coupling constants in MRPT methods. J. Comput. Chem. 35(23): 1665-1671 (2014) - 2013
- [j7]Celestino Angeli
Automated evaluation of matrix elements between contracted wavefunctions: A Mathematica version of the FRODO program. Comput. Phys. Commun. 184(2): 443-444 (2013)
2000 – 2009
- 2009
- [j6]Celestino Angeli
On the nature of the pi -> pi* ionic excited states: The V state of ethene as a prototype. J. Comput. Chem. 30(8): 1319-1333 (2009) - 2008
- [j5]Núria Queralt, David Taratiel, Coen de Graaf, Rosa Caballol
On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes. J. Comput. Chem. 29(6): 994-1003 (2008) - [c1]Anthony Scemama
Common Format for Quantum Chemistry Interoperability: Q5Cost Format and Library. ICCSA (1) 2008: 1094-1107 - 2007
- [j4]Jean-Paul Malrieu, Nathalie Guihéry, Carmen Jiménez Calzado
Bond electron pair: Its relevance and analysis from the quantum chemistry point of view. J. Comput. Chem. 28(1): 35-50 (2007) - [j3]Stefano Borini, Antonio Monari
FORTRAN Interface for Code Interoperability in Quantum Chemistry: The Q5Cost Library. J. Chem. Inf. Model. 47(3): 1271-1277 (2007) - 2005
- [j2]Celestino Angeli
Computer assisted generation of the matrix elements between contracted wavefunctions in a Complete Active Space scheme. Comput. Phys. Commun. 166(1): 53-57 (2005) - [j1]Celestino Angeli
FRODO: a MuPAD program to calculate matrix elements between contracted wavefunctions. Comput. Phys. Commun. 171(1): 63-68 (2005)
Coauthor Index
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