mirror of https://github.com/LCPQ/Cost_package.git
61 lines
2.7 KiB
Markdown
61 lines
2.7 KiB
Markdown
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Web page : http://github.com/LCPQ/Cost_package
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The different programs need atomic integrals and molecular orbitals coming from Molcas or OpenMolcas (in the last version cost_maj.tgz).
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In the whole package "cost", you can find :
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- casdi: MRCI program (MR-SDCI, MR+DDCI, MR+DDCI2, MR+S),
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- dolo: localization of orbitals,
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- exsci also named casdiloc: selected MRCI (quasi linear MRCI),
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- noscf: to optimize orbitals (using MR-SCI and density matrices of the states, different spin multiplicity or spatial symmetry allowed),
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- faiano: to transform a basis set in an ANO form (sometimes useful for the localization)
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- etc...
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How to install
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================
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1. You have untared the cost_maj.tgz file
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2. cd cost_maj
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3. edit file install
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answer the questions (lines containing "???")
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(i.e. choose the F90 compiler, look also at the lapack and blas variables)
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4. ./install
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5. Important Note: The localisation of the cost files in the file system
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appears in some files.
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As a consequence, once you have run "install":
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- DO NOT change the name of cost directory
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- DO NOT copy the cost directory (ex cp -R cost cost2) onto another place.
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People involved
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===============
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* Daniel Maynau
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* Nadia Ben Amor
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* Jose-Vicente Pitarch-Ruiz
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* Antonio Monari
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* Sophie Hoyau
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Related Papers
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==============
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- **CASDI and (SC)2 size-consistency correction**
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[Size-consistent self-consistent configuration interaction from a complete active space](http://dx.doi.org/doi:10.1016/S0009-2614(98)00104-3),N. Ben Amor, D. Maynau Chem. Phys.Lett. Volume 286, Issues 3–4, 10 April 1998, Pages 211–220
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- **EXSCI (CASDILOC)**
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[Selected excitation for CAS-SDCI calculations](http://dx.doi.org/doi:10.1002/jcc.20588),Bories, B., Maynau, D. and Bonnet, M.-L. (2007), J. Comput. Chem., 28: 632–643.
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[Direct selected multireference configuration interaction calculations for large systems using localized orbitals](http://dx.doi.org/10.1063/1.3600351), N. Ben Amor, F. Bessac, S. Hoyau, D. Maynau, Journal of Chemical Physics, 2011, 135, pp.014101/1-014101/14.
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[Multi-scale multireference configuration interaction calculations for large systems using localized orbitals: Partition in zones](http://dx.doi.org/10.1063/1.4747535), C. Chang,C. Calzado, N. Ben Amor, J. Sánchez-Marín, D. Maynau, Journal of Chemical Physics, 2012, 137 (10), pp.104102/1-104102/12
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- **DOLO (DO Local Orbitals)**
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[Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy](http://dx.doi.org/10.1063/1.1476312), Daniel Maynau, Stefano Evangelisti, Nathalie Guihéry, Carmen J. Calzado and Jean-Paul Malrieu, J. Chem. Phys. 116, 10060 (2002)
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