Help and hints would be highly appreciated.
Best regards, greetings from Paris
Heiner Atze
Centre de Recherche des Cordeliers UMRS 1138 - Equipe 12
-
Example output from code below, with weird results:
12_prod_O.mol
Generating initial geometry...
TOTAL ENERGY = 48.0404
st regards, greetings from Paris
Heiner Atze
Centre de Recherche des Cordeliers UMRS 1138 - Equipe 12
-
Example output from code below, with weird results:
12_prod_O.mol
Generating initial geometry...
TOTAL ENERGY = 48.04048 kcal/mol
Conformer generation