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README.md
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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
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