Goran Kovacevic
-
2015-02-11
- status: open --> accepted
Description:
When opening a .geo.molden file with luscus, the geometries are interpreted as in bohr units, while they are written in ångström.
Steps to reproduce:
Open the .scf.molden or the .geo.molden files generated from test000 (attached). The .scf.molden file is correct, with the H-H bond 0.7 Å. The .geo.molden file is wrong, only one H appears, and with wrong coordinates (it should be 0.35,0.0,0.0).