LCPQ/Cost_package
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Web page : http://github.com/LCPQ/Cost_package 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 : 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, - dolo: localization of orbitals,
- exsci also named casdiloc: selected MRCI (quasi linear MRCI), - 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), - noscf: to optimize orbitals (using MR-SCI and density matrices of the states, different spin multiplicity or spatial symmetry allowed),
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- etc... - etc...
People involved People involved
=============== ===============