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1.1 KiB
Cost_package
Web page : http://github.com/LCPQ/Cost_package
In the whole package “cost”, there is - casdi (MRCI program), - dolo wich allows the localization of orbitals, - exsci also named casdiloc which is a selected MRCI (quasi linear MRCI), - noscf program to optimize orbitals (density matrices of states with different spin multiplicity or spatial symmetry), - faiano, to transform a basis set in an ANO form (sometimes useful for the localization) - etc…
People involved
- Daniel Maynau
- Nadia Ben Amor
- Jose-Vicente Pitarch-Ruiz
- Antonio Monari
- Sophie Hoyau
Related Papers
CASDI and (SC)2 size-consistency correction
Size-consistent self-consistent configuration interaction from a complete active space
_N. Ben Amor, D. Maynau Chem. Phys.Lett. Volume 286, Issues 3–4, 10 April 1998, Pages 211–220
http://dx.doi.org/doi:10.1016/S0009-2614(98)00104-3
EXSCI (CASDILOC)
Selected excitation for CAS-SDCI calculations
_Bories, B., Maynau, D. and Bonnet, M.-L. (2007),
J. Comput. Chem., 28: 632–643.