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edoapra committed Feb 26, 2020
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Showing 1 changed file with 9 additions and 1 deletion.
10 changes: 9 additions & 1 deletion release.notes.7.0.0
Original file line number Diff line number Diff line change
Expand Up @@ -29,8 +29,12 @@ NEW FUNCTIONALITY
- 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 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

Expand All @@ -47,3 +51,7 @@ BUG FIXES/ENHANCEMENTS
- 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

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