Interfaces¶
A few interfaces to external codes are available.
* -> Quantum Package¶
- GAMESS / Gaussian
- Using the resultsFile Python library, the geometry and MOs can be read. This is useful to make calculations with CAS - SCF orbitals
Quantum Package -> *¶
- Molden
- 3D plots of Molecular Orbitals
- FCIDUMP
- Interface with the FCI - QMC program NECI, or the semi-stochastic Heat-Bath CI program Dice.
QMCPack / CHAMP / QMC=Chem Trial wave functions can be used for QMC, with or without pseudo-potentials. These interfaces are provided as external plugins.