An optimizer for quantum chemical calculation including artificial force induced reaction method
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Updated
Jun 2, 2024 - Python
An optimizer for quantum chemical calculation including artificial force induced reaction method
Python tools for automating routine tasks encountered when running quantum chemistry computations.
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
Quant Chem python scripts using PSI4 and RdKit
A web UI app for Psi4 calculations
SAPT energy calculator built using MDAnalysis and Psi4
RadonPy is a Python library to automate physical property calculations for polymer informatics.
RESP with inter- and intra-molecular constraints in Psi4.
Psi4 Tutorial for Beginners.
Batch job processor for Psi4 (Windows).
Combining Psi4 and Julia for education and development.
A Psi4 plugin for https://github.com/berquist/libresponse
Conformer searching package.
A simple ASE calculator for psi4
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