mirror of
https://github.com/LCPQ/quantum_package
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8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
32 lines
647 B
ReStructuredText
32 lines
647 B
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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 geometr and molecular orbitals can be read.
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This is useful to make calculations with CAS-SCF orbitals
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|qp| -> \*
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`Molden`_
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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 Heat-Bath CI
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program `Dice`_.
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`QMCPack`_ / `CHAMP`_ / `QMC=Chem`_
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Trial wave functions can be used for Quantum Monte Carlo, with or without pseudo-potentials.
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These interfaces are provided as `external plugins`_.
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