RadonPy is a Python library to automate physical property calculations for polymer informatics.
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Updated
Dec 26, 2023 - Python
RadonPy is a Python library to automate physical property calculations for polymer informatics.
RESP with inter- and intra-molecular constraints in Psi4.
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SAPT energy calculator built using MDAnalysis and Psi4
Conformer searching package.
A simple ASE calculator for psi4
Combining Psi4 and Julia for education and development.
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Psi4 Tutorial for Beginners.
Batch job processor for Psi4 (Windows).
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Quant Chem python scripts using PSI4 and RdKit
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