2022-10-27 12:54:04 -07:00
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NWChem Version 7.2.0 Release Notes
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NWChem is now available on Github at
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https://github.com/nwchemgit/nwchem
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2023-01-13 14:36:32 -08:00
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Documentation available from the NWChem website at
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https://nwchemgit.github.io
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2022-10-27 12:54:04 -07:00
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NWChem 7.2.0 is released as open-source under the ECL 2.0 license.
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NWChem 7.2.0 will be released with the latest Global Arrays Toolkit (v5.8.2).
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NEW FUNCTIONALITY
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2022-11-15 17:11:09 -08:00
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Modules:
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2022-12-13 16:07:30 -08:00
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Molecular GW with Gaussian basis
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2022-11-15 17:11:09 -08:00
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Interfaces:
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* Plumed
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* Libxc
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* tblite
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2023-01-13 14:34:55 -08:00
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Compilation:
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Added the enviroment variable USE_HWOPT: when USE_HWOPT=n all hardware (non-dynamic) optimizations are not used (e.g. gcc -march=native)
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2022-11-08 15:16:49 -08:00
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2023-01-19 13:46:34 -08:00
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Solvation module:
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2023-01-13 14:34:55 -08:00
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* COSMO updates
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2022-11-15 17:11:09 -08:00
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2022-12-13 16:07:30 -08:00
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Gaussian DFT module:
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2023-01-13 14:34:55 -08:00
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* New functionality: exact two-component relativistic Hamiltonian (X2C)
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2022-12-13 16:07:30 -08:00
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* New functionality: Auxiliary Density Functional Theory (ADFT) XC method
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* New functionality: Resolution of Identity Time-Dependft DFT (RITDFT)
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* New DFT XC functionals
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- r2SCAN0
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- r2scan-D3 and rscan-D3
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- n12-sx
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- mn15 and mn15-l
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- mn12-sx and mm12-l
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- revm11
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- wb97, wb97-d3 and wb97x
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- r2SCAN, r2SCAN-L
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2022-11-15 17:11:09 -08:00
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2022-12-14 11:05:15 -08:00
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Basis set
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* added autoaux fitting basis sets to libraries.bse
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* new "bse" input option
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2022-11-15 17:11:09 -08:00
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2022-10-27 12:54:04 -07:00
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BUG FIXES/ENHANCEMENTS
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2022-11-08 15:16:49 -08:00
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TBD
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