mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 01:53:49 +01:00
31 lines
717 B
ReStructuredText
31 lines
717 B
ReStructuredText
Interfaces
|
|
==========
|
|
|
|
.. TODO
|
|
|
|
A few interfaces to external codes are available.
|
|
|
|
\* -> |qp|
|
|
----------
|
|
|
|
`GAMESS`_ / Gaussian
|
|
Using the |resultsFile| Python library, the geometry and |MOs| can be read.
|
|
This is useful to make calculations with |CASSCF| orbitals
|
|
|
|
|qp| -> \*
|
|
----------
|
|
|
|
`Molden <http://cheminf.cmbi.ru.nl/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 <https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html>`_ /
|
|
`QMC=Chem`_
|
|
Trial wave functions can be used for |QMC|, with or without pseudo-potentials.
|
|
These interfaces are provided as `external plugins`_.
|
|
|
|
|