README.md

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

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

• DOLO (DO Local Orbitals) Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy, Daniel Maynau, Stefano Evangelisti, Nathalie Guihéry, Carmen J. Calzado and Jean-Paul Malrieu, J. Chem. Phys. 116, 10060 (2002)