NWChem/release.notes.7.2.1.md

NWChem Version 7.2.1 Release Notes

NWChem is now available on Github at https://github.com/nwchemgit/nwchem

User Manual available from the NWChem website https://nwchemgit.github.io

NWChem 7.2.1 is released as open-source under the ECL 2.0 license.

NWChem 7.2.1 will be released with the latest Global Arrays Toolkit (v5.8.2).

The 7.2.1 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree

NEW FUNCTIONALITY

N/A

BUG FIXES/ENHANCEMENTS

• fix compilation for Cray compilers

• fixes for macOS Xcode 15

• fixes for Intel OneAPI 2023 releases

• memory fixes for ARMCI_NETWORK=MPI-PR https://github.com/GlobalArrays/ga/pull/310

GITHUB ISSUES ADDRESSED

• Shifter Image Parallelization Issues
• Custom dielectric constant is ignored in COSMO calculations
• NMR hyperfine coupling when wavefunction is closed-shell
• Triplet CDSpectrum calculations failing
• 7.2.0 fails computing gradients of bare ECPs
• SegV when USE_INTERNALBLAS=1 for version 7.2.0
• Undefined symbol "ycnrm2"
• Wrong symmetry assignments in TDDFT
• GW might lead to incorrect results when symmetry is on
• ch5n_nbo QA test fails