mirror of
https://github.com/nwchemgit/nwchem.git
synced 2026-07-21 06:25:21 -04:00
51 lines
1.1 KiB
Text
51 lines
1.1 KiB
Text
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
|