quantum-chemistry-automation topic
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quantum-chemistry-automation repositories
ccinput
39
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6
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Computational Chemistry Input Generator
AaronTools.py
36
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7
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Python tools for automating routine tasks encountered when running quantum chemistry computations.
SEQCROW
17
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5
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Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.