QC3 PSI4 quantum chemistry package
Linux/Unix
Linux/Unix
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
Version
1.3.0
Categories
Operating System
Linux/Unix, Ubuntu Ubuntu Linux 22.04 LTS
Delivery Methods