42 lines
2.1 KiB
Markdown
42 lines
2.1 KiB
Markdown
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---
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title: "# Cost_package"
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date: 2020-07-09T17:50:53+02:00
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draft: false
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---
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Web page : https://git.irsamc.ups-tlse.fr/LCPQ/Cost_package
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In the whole package "cost", you can find :
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- **casdi** : MRCI program (MR-SDCI or DDCI),
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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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People involved
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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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- 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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