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

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.

http://dx.doi.org/doi:10.1002/jcc.20588