LCPQ/Cost_package
10
1
Fork 0
mirror of https://github.com/LCPQ/Cost_package.git synced 2024-11-12 17:13:44 +01:00
Code Issues Releases Wiki Activity
99c60ce1f2
Cost_package/README.md
nadiabenamor 99c60ce1f2 Update README.md
2016-05-03 11:12:08 +02:00

1.1 KiB
Raw Blame History

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

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