2019-01-25 11:39:31 +01:00
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Interfaces
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==========
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.. TODO
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A few interfaces to external codes are available.
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\* -> |qp|
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`GAMESS`_ / Gaussian
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Using the |resultsFile| Python library, the geometry and |MOs| can be read.
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This is useful to make calculations with |CASSCF| orbitals
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|qp| -> \*
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2019-01-29 15:40:00 +01:00
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`Molden <http://cheminf.cmbi.ru.nl/molden>`_
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2019-01-25 11:39:31 +01:00
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3D plots of Molecular Orbitals
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FCIDUMP
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Interface with the |FCI| - |QMC| program `NECI`_, or the semi-stochastic
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Heat-Bath |CI| program `Dice`_.
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`QMCPack`_ / `CHAMP <https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html>`_ /
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`QMC=Chem`_
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Trial wave functions can be used for |QMC|, with or without pseudo-potentials.
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These interfaces are provided as `external plugins`_.
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