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Cost_package/README.md
2023-04-25 07:51:10 +02:00

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Web page : http://github.com/LCPQ/Cost_package

The different programs need atomic integrals and molecular orbitals coming from Molcas or OpenMolcas (in the last version cost_maj.tgz).

In the whole package “cost”, you can find : - casdi: MRCI program (MR-SDCI, MR+DDCI, MR+DDCI2, MR+S), - dolo: localization of orbitals, - exsci also named casdiloc: selected MRCI (quasi linear MRCI), - noscf: to optimize orbitals (using MR-SCI and density matrices of the states, different spin multiplicity or spatial symmetry allowed), - faiano: to transform a basis set in an ANO form (sometimes useful for the localization) - etc…

How to install

  1. You have untared the cost_maj.tgz file
  2. cd cost_maj
  3. edit file install answer the questions (lines containing “???”) (i.e. choose the F90 compiler, look also at the lapack and blas variables)
  4. ./install
  5. Important Note: The localisation of the cost files in the file system appears in some files. As a consequence, once you have run “install”:
    • DO NOT change the name of cost directory
    • DO NOT copy the cost directory (ex cp -R cost cost2) onto another place.

People involved

  • Daniel Maynau
  • Nadia Ben Amor
  • Jose-Vicente Pitarch-Ruiz
  • Antonio Monari
  • Sophie Hoyau

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