Hagen Neugebauer

icon company @grimme-lab icon location Bonn, Germany icon location Theoretical chemist, programming in Fortran, C++, and Python

Results 12 comments of Hagen Neugebauer

optimizing metal oxide cluster meet problem："scf: Self consistent charge iterator did not converge"

I took a look at the geometry and it is completely broken. You should start from a somewhat reasonable geometry if you want your SCF to converge.

No density file is written with --spinpol option

xTB is currently not able to write such a spindensity. I have a small project that can do this [tbcube](https://github.com/haneug/tbcube) but it is not really user ready and has to...