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README.md

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
  • Antonio Monari
  • Sophie Hoyau

Related Papers

CASDI and (SC)2 size-consistency correction

Size-consistent self-consistent configuration interaction from a complete active space <http://dx.doi.org/doi:10.1016/S0009-2614(98)00104-3>_
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 <http//dx.doi.org/doi:10.1002/jcc.20588>_
E. Giner, G. David, A. Scemama, J. P. Malrieu arXiv:1509.03114 [physics.chem-ph], 2015.