From 6dcc82904f053bf9ae5a58dbe38f4626b96425f9 Mon Sep 17 00:00:00 2001 From: nadiabenamor Date: Tue, 3 May 2016 11:50:35 +0200 Subject: [PATCH] Update README.md --- README.md | 17 +++++++++++------ 1 file changed, 11 insertions(+), 6 deletions(-) diff --git a/README.md b/README.md index a02a1a8..abd1067 100644 --- a/README.md +++ b/README.md @@ -3,12 +3,12 @@ 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) +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... @@ -40,3 +40,8 @@ Related Papers - **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 +======= + +