INSERTING metal ions in avogadro

[nandass]

dear leader,
i just want to create ionic dye molecule using avogadro
we have the option to insert elements in avogadro but how can we insert metal ions like Na+/Ca+2 etc.?!

[ghutchis]

@nandass

we have the option to insert elements in avogadro but how can we insert metal ions like Na+/Ca+2

You can, of course set formal charges. The question is “what are you doing with the file / ionic system?”

For example if you are running a quantum calculation, you may not care about a formal charge on a specific atom, since the charge is set on the entire input file.

[nandass]

yes sir, i want to run geometry optimization in ORCA so basically its an azo dye particularly Na+ derivative…but i wud like to assign charges to metals nd try as well

sir if you could pls explain that…!

[ghutchis]

@nandass

yes sir, i want to run geometry optimization in ORCA so basically its an azo dye particularly Na+ derivative

But in this case, you just need to set the total charge in the ORCA input generator, e.g.

In my particular case, the Na+ replaced a hydrogen, so there is no change in the total charge on the system.