Method for generating partial atomic charges

 

Hello,

Please help me to find the method used to calculate the total
atomic charges using in Chemaxon's Tools->Charge->Charge tool.  Is Gasteiger-Marsili
method used to generate those numbers? (Gasteiger J., and  Marsili M.. ``Iterative Partial Equalization
of Orbital Electronegativity - A Rapid Access to Atomic Charges'', Tetrahedron,
Vol. 36, pp. 3219-3228, 1980.)

Thank you for your help.

Armen

 

Hello,

The Gasteiger-Marsili method -you mentioned- is used to calculate atomic charges, i.e., the basic of charge calculation is the partial equalization of orbital electronegativity.
You might have found the relevant page in our documentation that outlines the basics of this calculation. http://www.chemaxon.com/marvin/help/calculations/charge.html

Regards,

 

Viktoria