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QC3 PSI4 quantum chemistry package

QC3 PSI4 quantum chemistry package

By: QC3 Biotech Solutions Latest Version: 1.3.0

Product Overview

Quantum chemistry software PSI4 accelerated by QC3 GPU support
This container is meant for expert PSI4 users.
Two-electron integrals (and first derivatives) in HF and DFT are GPU accelerated, but using the GPU only makes sense for bigger molecules above Nbasis = 1000



Operating System

Linux/Unix, Ubuntu Ubuntu Linux 22.04 LTS

Delivery Methods

  • Amazon Machine Image

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