2016-05-03 10:37:13 +02:00
|
|
|
|
# Cost_package
|
|
|
|
|
###############
|
|
|
|
|
|
|
|
|
|
Web page : http://github.com/LCPQ/Cost_package
|
|
|
|
|
|
|
|
|
|
In the whole package "cost", there is
|
|
|
|
|
- casdi (MRCI program),
|
|
|
|
|
- dolo wich allows the localization of orbitals,
|
|
|
|
|
- exsci also named casdiloc which is a selected MRCI (quasi linear MRCI),
|
|
|
|
|
- noscf program to optimize orbitals (density matrices of states with different spin multiplicity or spatial symmetry),
|
|
|
|
|
- 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
|
|
|
|
|
* Antonio Monari
|
|
|
|
|
* Sophie Hoyau
|
|
|
|
|
|
|
|
|
|
Related Papers
|
|
|
|
|
==============
|
|
|
|
|
|
|
|
|
|
CASDI and (SC)2 size-consistency correction
|
2016-05-03 11:05:23 +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>`_
|
2016-05-03 10:37:13 +02:00
|
|
|
|
| N. Ben Amor, D. Maynau Chem. Phys.Lett. Volume 286, Issues 3–4, 10 April 1998, Pages 211–220
|
|
|
|
|
|
|
|
|
|
EXSCI (CASDILOC)
|
|
|
|
|
|
|
|
|
|
|
2016-05-03 11:05:23 +02:00
|
|
|
|
| `Selected excitation for CAS-SDCI calculations <http//dx.doi.org/doi:10.1002/jcc.20588> `_
|
2016-05-03 10:37:13 +02:00
|
|
|
|
| E. Giner, G. David, A. Scemama, J. P. Malrieu arXiv:1509.03114 [physics.chem-ph], 2015.
|
|
|
|
|
|