Method for generating partial atomic charges

User 0d00df5596

28-11-2011 17:07:49



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.



ChemAxon afdac7b783

29-11-2011 09:59:10


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.