Releases: grimme-lab/cefine
Releases · grimme-lab/cefine
cefine in version 2.24
- Added support for ωB97X-3c ("-func wb97x-3c") with default set-up of basis set, ECP's and seminumerical exchange
- Added options for $senex gridsize and explicit turn-off of seminumerical exchange ("-senex", "-nosenex", "-senexgrid")
- Removed specialized geometry optimization thresholds
- Added an "-hcore" option, which allows the corresponding guess option
cefine in version 2.23
- Added R2SCAN-3c automatic recognition.
- radsize can be changed from commandline
- Made RPACOR available from ~/.cefinerc
cefine in version 2.22
Added -fpol functionality: remove all f functions from def2-TZVPD basis set.
cefine in version 2.21
Added the possibility to automatically remove f functions on hydrogen and g functions on all other elements up to radon for the def2-QZVP basis set.
This is used for example like: cefine -func pw6b95 -bas def2-QZVP -gf
cefine in version 2.2
command line define