Version in science overlay: 6.5_p26243-r7 Latest version: 6.6 was released October 20 2015.
NWChem 7.0.0 released this on Feb 26 2020 [1]. NWChem Version 7.0.0 Release Notes NWChem 7.0.0 is released as open-source under the ECL 2.0 license. NWChem 7.0.0 will be released with the latest Global Arrays Toolkit (v5.7). NEW FUNCTIONALITY - Improved and automated Simint Interface. The enviroment variable BUILD_SIMINT triggers the download and compilation of the Simint library - DUCC Quantum computing - MetaGGA XC functionals for PSPW - SCAN, rSCANR, regSCAN, NCAP, revM06 and revM06L XC functionals for LCAO DFT - Python 3 interface - OpenMP GPU offload (work in progress) - New library built from basis set files downloaded from the basissetexchange.org website. Can be used by setting NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/ - Build of OpenBLAS and Scalapack libraries when the enviroment variables BUILD_OPENBLAS and BUILD_SCALAPACK are defined. - Added support for i-PI communication over UNIX sockets - Added complex absorbing potentials (CAPs) to the real-time TDDFT code BUG FIXES/ENHANCEMENTS - Improved Python installation options. No env. variables need. Only PYTHONVERSION might be supplied. Requirement: python and python-config (or v3 variants) in PATH - improved QA suite - port to latest GNU compilers (9 and 10) - port to latest xlf compiler version (16.1.1) - port to Flang compiler (aarch64 and x86_64) - SCS-MP2 optimization can now be performed when the following input directive is present set mp2:scf .true. - QA test h2o2-response-uhf-damping no longer terminates with memory error - removed dependencies on csh/tcsh - bug fixes for Molden interface - improvements to getmem.nwchem script - port to Score-P (Performance Measurement Infrastructure) - setting of env. variable LAPACK_LIB is now required - bug fix for DFT analytic hessian with ECPs ---- [1] https://github.com/nwchemgit/nwchem/releases/tag/v7.0.0-release
WONTFIX because package has been removed
