Computational Chemistry Input Generator
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Updated
Jan 15, 2024 - Python
Computational Chemistry Input Generator
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Computational chemistry template-based input generator
Reaction Pathway Database
A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.
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