I was trying to generate an input file for Orca to calculate the energy between monomers. I used an .xyz file generated by the Mercury program; everything is fine when I load this file into Avogadro, but when I try to generate the Orca input file using Avogadro, it freezes and crashes.
Environment Information
Avogadro version: Avogadro 2
Operating system and version:Edição Windows 10 Home Single Language
Versão 22H2
Instalado em 04/06/2022
Build SO 19045.6466
Expected Behavior
archive input
Actual Behavior
error crash
Steps to Reproduce
open Avogadro
Load
M1.xyz (768 Bytes)
generate input ORCA
I discovered the error.
The error is due to the excess zeros.
M1 generate by Mercury.xyz (946 Bytes)
M1.xyz (768 Bytes)
Thanks for the report. Just to check - loading the files is fine, but the crash only happens when you run the ORCA input generator?
If you create a molecule in Avogadro itself (e.g., draw something or File => Import by Name) does ORCA input run fine?
I ask because I’m not sure how the extra zeros would change anything along the code.
Alternately, does the Mercury XYZ file have atom names like N1 and C1? I don’t currently have Mercury on my laptop
Yes, only in the Orca input generator.
It contains only the chemical symbols.
Apart from that, everything works normally.