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Web page : http://github.com/LCPQ/Cost_package Web page : http://github.com/LCPQ/Cost_package
In the whole package "cost", there is In the whole package "cost", you can find :
- casdi (MRCI program), - casdi: MRCI program (MR-SDCI or DDCI),
- dolo wich allows the localization of orbitals, - dolo: localization of orbitals,
- exsci also named casdiloc which is a selected MRCI (quasi linear MRCI), - exsci also named casdiloc: selected MRCI (quasi linear MRCI),
- noscf program to optimize orbitals (density matrices of states with different spin multiplicity or spatial symmetry), - 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) - faiano: to transform a basis set in an ANO form (sometimes useful for the localization)
- etc... - etc...
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- **DOLO (DO Local Orbitals)** - **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) [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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