psi4
Here are 19 public repositories matching this topic...
Psi4 Tutorial for Beginners.
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Aug 4, 2022 - Jupyter Notebook
Batch job processor for Psi4 (Windows).
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Feb 22, 2022 - Python
A web UI app for Psi4 calculations
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May 16, 2024 - Python
Quant Chem python scripts using PSI4 and RdKit
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May 20, 2024 - Jupyter Notebook
A Psi4 plugin for https://github.com/berquist/libresponse
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May 18, 2020 - C++
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Jun 14, 2021 - C++
An optimizer for quantum chemical calculation including artificial force induced reaction method
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May 27, 2024 - Python
A simple ASE calculator for psi4
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Jul 23, 2019 - Python
A SEAMM plug-in to setup, run and analyze quantum chemistry calculations using Psi4.
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May 23, 2024 - Python
Combining Psi4 and Julia for education and development.
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Aug 8, 2020 - Jupyter Notebook
Conformer searching package.
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Jan 3, 2020 - TeX
SAPT energy calculator built using MDAnalysis and Psi4
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May 8, 2024 - Python
Python tools for automating routine tasks encountered when running quantum chemistry computations.
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May 24, 2024 - Python
RESP with inter- and intra-molecular constraints in Psi4.
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May 26, 2023 - Python
RadonPy is a Python library to automate physical property calculations for polymer informatics.
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Dec 26, 2023 - Python
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