release.notes.7.0.0

NWChem Version 7.0.0 Release Notes

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

New User Manual wiki pages at
https://github.com/nwchemgit/nwchem/wiki

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 environment variable USE_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