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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 34, 10 April 1998, Pages 211220

  • EXSCI (CASDILOC)

Selected excitation for CAS-SDCI calculations Bories, B., Maynau, D. and Bonnet, M.-L. (2007), J. Comput. Chem., 28: 632643.

Description
Cost_package backup
Readme GPL-3.0 6.9 MiB