9 lines
515 B
Text
9 lines
515 B
Text
This is a geometry optimization code for molecular structures. The code works
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by calling external software for the energy and gradient through wrapper
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functions. Q-Chem, TeraChem, Psi4, Molpro, and Gaussian 09/16 are supported
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quantum chemistry codes through the command line interface. The PySCF and
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QCArchive packages also provide interfaces to geomeTRIC for optimization.
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MM optimizations using OpenMM and Gromacs are also supported through the
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command line interface.
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WWW: https://github.com/leeping/geomeTRIC
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