Hello,
Despite how wonderful I think Avogadro is for molecular modeling and its
potential for educational purposes, I hesitate to use Avogadro in the
chemistry laboratory when there seems to be such glaring issues as
predicting the dipole moment for simple inorganic molecules such as carbon
dioxide
On Sat, Jan 19, 2013 at 12:31 PM, Steven Petrovic wrote:
> Hello,
> Despite how wonderful I think Avogadro is for molecular modeling and its
> potential for educational purposes, I hesitate to use Avogadro in the
> chemistry laboratory when there seems to be such glaring issues as
> predicting the
To be clear, are you asking why MMFF94 is so poor at predicting dipole moments?
- Noel
On 19 January 2013 17:31, Steven Petrovic wrote:
> Hello,
> Despite how wonderful I think Avogadro is for molecular modeling and its
> potential for educational purposes, I hesitate to use Avogadro in the
> ch
Noel - do some of the other Open Babel force fields do a better job at this?
Marcus
On Mon, Jan 21, 2013 at 8:59 AM, Noel O'Boyle wrote:
> To be clear, are you asking why MMFF94 is so poor at predicting dipole
> moments?
>
> - Noel
>
> On 19 January 2013 17:31, Steven Petrovic wrote:
>> Hello,
> To be clear, are you asking why MMFF94 is so poor at predicting dipole
> moments?
No, he's commenting on a bug. O=C=O clearly should have approximately 0.0D
dipole moment. Regardless of the charges on the individual atoms, the charges
should cancel in a symmetric molecule.
I have no idea the
