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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
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