From fd4a1f1a42422fd6adc9d7bbc32da345d8e36511 Mon Sep 17 00:00:00 2001 From: nadiabenamor Date: Tue, 25 Apr 2023 07:41:34 +0200 Subject: [PATCH] Update README.md --- README.md | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index a63f6c2..d19bad7 100644 --- a/README.md +++ b/README.md @@ -2,15 +2,19 @@ Web page : http://github.com/LCPQ/Cost_package +The different programs are using atomic integrals and molecular orbitals coming from Molcas or OpenMolcas. + + In the whole package "cost", you can find : -- casdi: MRCI program (MR-SDCI or DDCI), +- casdi: MRCI program (MR-SDCI, MR+DDCI, MR+DDCI2, MR+S), - 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 ===============