Hi all
I want to build ions with Avogadro with charge +3 or higher but the molecular charge in control group have only 5 choices +2, +1,0, -1, -2. Can any one help me in this problem?
Thanks in advance
Best regards
Nagat
Hi Nagat,
On Tue, Mar 27, 2012 at 9:16 AM, Nagat Mohammed nagat_mhd@yahoo.com wrote:
Hi all
I want to build ions with Avogadro with charge +3 or higher but the molecular charge in control group have only 5 choices +2, +1,0, -1, -2. Can any one help me in this problem?
The input file preview is editable. For instance, selecting “Dication”
in the GAMESS input dialog inserts the line “ICHARG=2” into the input
file. Simply change the 2 to a 3 and it will run the calculation,
minus three electrons. Same goes for any other options that may be
missing from the GUI, they can always be added to the preview.
Hope this helps,
Dave