NWChem is now available on Github at https://github.com/nwchemgit/nwchem
User Manual available from the NWChem website https://nwchemgit.github.io
NWChem 7.2.2 is released as open-source under the ECL 2.0 license.
NWChem 7.2.2 will be released with the latest Global Arrays Toolkit (v5.8.2).
The 7.2.2 release is a maintenance release containing fixes/enhancements for the NWChem 7.2.0 tree
The change log below is relative to the 7.2.0 code base.
N/A
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header of the output file prints version 7.2.2
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various fixes for big endian architectures (e.g.: sparc64, s390x)
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compilation fixes for 64-bit architectures other than x86_64 and aarch64
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fix compilation for Cray compilers
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fixes for macOS Xcode 15
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fixes for Intel OneAPI 2023 releases
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memory fixes for ARMCI_NETWORK=MPI-PR GlobalArrays/ga#310
- pyqa3: Segmentation fault on Python 3.12
- 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