PQS 4.0, a high-performance quantum chemistry program package published by Parallel Quantum Solutions, is now available on sequoia. This software package was paid for with funds from the Mississippi NSF EPSCoR Track I RII grant. Particular thanks are due to Prof. Greg Tschumper of UM, who released the funds for this purchase.
PQS is available to all MCSR users. The usual example files (PQS input file and PBS script for running the job) can be found on sequoia in
As ever, email firstname.lastname@example.org with any questions or for assistance with PQS.