release.notes.7.2.0

NWChem Version 7.2.0 Release Notes

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

Documentation available from the NWChem website at
https://nwchemgit.github.io

NWChem 7.2.0 is released as open-source under the ECL 2.0 license.

NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2).

NEW FUNCTIONALITY 

Modules:  
 Molecular GW with Gaussian basis 

Interfaces:  
 * Plumed
 * Libxc  
 * tblite   

Compilation:
Added the enviroment variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native)

Solvation module:
* COSMO updates   

Gaussian DFT module:
* New functionality: exact two-component relativistic Hamiltonian (X2C)
* New functionality: Auxiliary Density Functional Theory (ADFT) XC method  
* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT)
* New DFT XC functionals
 - r2SCAN0
 - r2scan-D3 and rscan-D3
 - n12-sx
 - mn15 and mn15-l
 - mn12-sx and mm12-l
 - revm11
 - wb97, wb97-d3 and wb97x
 - r2SCAN, r2SCAN-L

Basis set 
* added autoaux fitting basis sets to libraries.bse
* new "bse" input option


   
BUG FIXES/ENHANCEMENTS

TBD