mirror of
https://github.com/LCPQ/Cost_package.git
synced 2024-09-01 10:43:39 +02:00
48 lines
2.0 KiB
Markdown
48 lines
2.0 KiB
Markdown
# Cost_package
|
||
###############
|
||
|
||
Web page : http://github.com/LCPQ/Cost_package
|
||
|
||
In the whole package "cost", you can find :
|
||
- casdi: MRCI program (MR-SDCI or DDCI),
|
||
- 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...
|
||
|
||
|
||
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](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
|
||
|
||
|
||
- **EXSCI (CASDILOC)**
|
||
|
||
[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.
|
||
|
||
|
||
[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.
|
||
|
||
[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
|
||
|
||
- **DOLO (DO Local Orbitals)**
|
||
[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)
|
||
|
||
Manuals
|
||
=======
|
||
|
||
|