2018-10-19 01:06:18 +02:00
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Interfaces
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==========
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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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`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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`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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.. _Molden: http://cheminf.cmbi.ru.nl/molden/
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.. _GAMESS: https://www.msg.chem.iastate.edu/gamess/
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2018-10-19 11:32:58 +02:00
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.. _QMC=Chem: https://gitlab.com/scemama/qmcchem
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2018-10-19 01:06:18 +02:00
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.. _CHAMP: https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html
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.. _NECI: https://github.com/ghb24/NECI_STABLE
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.. _Dice: https://sanshar.github.io/Dice/
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.. _QMCPack: https://qmcpack.org
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