NWChem is now available on Github at https://github.com/nwchemgit/nwchem
User Manual available from the NWChem website https://nwchemgit.github.io
NWChem 7.3.0 is released as open-source under the ECL 2.0 license.
NWChem 7.3.0 will be released with the latest Global Arrays Toolkit (v5.9.2).
The change log below is relative to the 7.3.0 code base.
- Solvation: new cavity construction approach based on the solvent-excluding surface (SES), using the GEPOL algorithm
- Solvation: added .cosmo file generation to be used by COSMO-RS and COSMO-SAC
- Bethe-Salpeter Equation
- port to GNU 15 compiler
- port to LLVM Flang 21 compiler
- port to Intel OneAPI 2025 compiler PR#1116
- enhancement to the socket driver PR#1145
- removed dependence from PeIGS library (that can only be installed when USE_PEIGS=Y)
- IBO code improvements PR#1065
- RT-TDDFT treference keyword not working
- BUG: NWChem socket driver exits in a single-shot
- Bug in fitted Coulomb when geometry has dummy atoms
- Bug in libxc interface while using a metaGGA functional and cgmin
- Multiple task operations in single command line
- Crash when geometry name with more than 63 characters
- Solvation: egas variable not initialized when do_gasphase=false
- rt_tddft: data corruption when more than 100 geometries are used
- r2SCAN implementation error
- Problem with downloading DFT-D3 library
- task bsse not compatible with sodft
- ECP atom label incorrectly applied
- Dead URL in contrib/getfiles.nwchem for dftd3.tgz
- pspw_md QA fails on arm64 MacOS with gfortran-12 and clang-15