Releases: grimme-lab/wB97X-3c
Releases · grimme-lab/wB97X-3c
v2.0.2 - New Printout and Removal of Deprecated Options
- Update
fpm.toml
to supportfpm 0.9.0
and higher. - Take over new features and functionalities from
qvSZP
project (https://github.com/grimme-lab/qvSZP)
v2.0.1 - Refactoring Fortran Input Script ωB97X-3c
- removed printout errors
- optimized flag handling
- default ECP location set to
$HOME/.ecp_vDZP
instead of$HOME/.ecp
- statically linked
v2.0 - Redesigned Fortran Input Script
Complete redesign of the code including the use of FPM with the following dependencies
mctc-lib
stdlib
.
New functionalities include the possibility of various molecular structure formats, modifiable file locations for basis set and ECP files, and more reliable error printout.
v1.0 - final ωB97X-3c
Initial production-ready version of ωB97X-3c.
See "-help" for possible options.