xtb version 6.2.2 (hotfix)

awvwgk released this 09 Dec 13:04

a869138

Maintenance, bugfix and hotfix release.

configuration scripts are back in xtb
pkg-config file is now available
DFTB+ genFormat is supported as geometry input
additional check to prevent calculations on invalid geometry input
RF-Optimizer will not read hessian file by default anymore (now really)
GFN0-xTB can now be correctly requested from the $gfn group
Thermodynamic functions will not attempted to be calculated for T=0K anymore
Bugfix: periodic GFN0-xTB used wrong i-i' D4 dispersion interactions

This release is API compatible to version 6.2.1

Assets 4