Cost_package/README.md

#![](http://i.imgur.com/K4OqD7N.png)
###############

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)
-												Update README.md
											
										
										
											2020-11-27 13:24:08 +01:00
+								#![](http://i.imgur.com/K4OqD7N.png)
-												Explications

											
										
										
											2016-05-03 10:37:13 +02:00
+								###############
 								Web page : http://github.com/LCPQ/Cost_package
-												Update README.md
											
										
										
											2016-05-03 11:50:35 +02:00
+								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)
-												Explications

											
										
										
											2016-05-03 10:37:13 +02:00
+								- etc...
 								People involved
 								===============
 								* Daniel Maynau
 								* Nadia Ben Amor
-												Update README.md
											
										
										
											2016-05-03 11:12:08 +02:00
+								* Jose-Vicente Pitarch-Ruiz
-												Explications

											
										
										
											2016-05-03 10:37:13 +02:00
+								* Antonio Monari
 								* Sophie Hoyau
 								Related Papers
 								==============
-												Update README.md
											
										
										
											2016-05-03 11:33:30 +02:00
+								- **CASDI and (SC)2 size-consistency correction**
-												Update README.md
											
										
										
											2016-05-03 11:05:23 +02:00
-												Update README.md
											
										
										
											2016-05-03 11:34:56 +02:00
+								  [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
-												Update README.md
											
										
										
											2016-05-03 11:08:49 +02:00
-												Explications

											
										
										
											2016-05-03 10:37:13 +02:00
-												Update README.md
											
										
										
											2016-05-03 11:33:30 +02:00
+								- **EXSCI (CASDILOC)**
-												Update README.md
											
										
										
											2016-05-03 11:08:49 +02:00
-												Update README.md
											
										
										
											2016-05-03 11:34:56 +02:00
+								  [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.
-												Update README.md
											
										
										
											2016-05-03 11:08:49 +02:00
-												Explications

											
										
										
											2016-05-03 10:37:13 +02:00
-												Update README.md
											
										
										
											2016-05-03 11:34:56 +02:00
+								  [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.
-												Update README.md
											
										
										
											2016-05-03 11:28:34 +02:00
-												Update README.md
											
										
										
											2016-05-03 11:34:56 +02:00
+								  [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
-												Update README.md
											
										
										
											2016-05-03 11:33:30 +02:00
 								- **DOLO (DO Local Orbitals)**
-												Update README.md
											
										
										
											2016-05-03 11:34:56 +02:00
+								  [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)
-												Update README.md
											
										
										
											2016-05-03 11:50:35 +02:00