Dear xtb users,
an updated version of the completely re-structured xtb code version 6.0 can be downloaded for testing. See the release notes for details.
I also added a new version of the confscript program for automatic conformer searches. This approach is highly recommended and should make the often used -siman option obsolete. Right now we are working on improvements (regarding speed and ensemble completeness) of this already good method and this will again be announced through this list.
For users aiming at NMR spectra calculation: the first step of the procedure must be the generation of the CRE with the command confscript -nmr -g <solvent>. You should check this code (with options shown by confscript -h) first before attempting further steps. In the next weeks (hopefully) I will distribute a script named enso.py (and some additional codes) which enable the fully automatic NMR spectra calculation using ORCA/TURBOMOLE as QC codes.
Best
Stefan Grimme (for the development team)
关于NMR计算的自动化脚本，说好的几周，实际上也就过了几天就发过来了
first version of auto NMR package
Stefan Grimme 发送给 xtb-user
Dear Users,
at the location given below please find the first version of the auto NMR
package. The included HOWTO should guide you through the procedure.
Best
Stefan Grimme