From 0013cfa58453f9b28e501c2b575144e18e210f63 Mon Sep 17 00:00:00 2001 From: nadia Date: Tue, 3 May 2016 10:37:13 +0200 Subject: [PATCH] Explications --- README.md | 44 +++++++++++++++++++++++++++++++++++++++++++- 1 file changed, 43 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 01cd5f2..31082e3 100644 --- a/README.md +++ b/README.md @@ -1 +1,43 @@ -# Cost_package \ No newline at end of file +# Cost_package +############### + +:tags: Cost package +:slug: 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... + + +Download +======== + + +People involved +=============== + +* Daniel Maynau +* Nadia Ben Amor +* Jose-Vicente Pitarch +* Antonio Monari +* Sophie Hoyau + +Related Papers +============== + +CASDI and (SC)2 size-consistency correction +| `Size-consistent self-consistent configuration interaction from a complete active space `_ +| 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 `_ +| E. Giner, G. David, A. Scemama, J. P. Malrieu arXiv:1509.03114 [physics.chem-ph], 2015. +