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Cost_package
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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
- EXSCI (CASDILOC)
Selected excitation for CAS-SDCI calculations Bories, B., Maynau, D. and Bonnet, M.-L. (2007), J. Comput. Chem., 28: 632–643.