/tools/QCEngine

QCEngine

MolSSI/QCEngine

GitHub
simulationtoolproperty-predictionquantum-chemistry
198 stars85 forksPythonWebsiteAdded February 4, 2026
summary

QCEngine is a tool designed for executing quantum chemistry calculations and standardizing input/output formats through QCSchema. It allows users to compute molecular properties and perform energy calculations using various quantum chemistry methods.

description

Quantum chemistry program executor and IO standardizer (QCSchema).

topics

quantum-chemistrypython3computational-chemistrystandardschemistry

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