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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

  • EXSCI (CASDILOC)

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

Direct selected multireference configuration interaction calculations for large systems using localized orbitals N. Ben Amor, F. Bessac, S. Hoyau, D. Maynau, Journal of Chemical Physics, 2011, 135, pp.014101/1-014101/14.

Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones C. Chang,C. Calzado, N. Ben Amor, J. Sánchez-Marín, D. Maynau, Journal of Chemical Physics, 2012, 137 (10), pp.104102/1-104102/12