Dear Camps, Thank you for your reply. Following is the Mulliken charge analysis of the carboxyl group in an ester
C1 3.445 *C3* 4.213 *O4* 5.983 O2 5.870 where C3 and O4 are the carbonyl carbon and oxygen atoms. Why is the mulliken charge positive for the oxygen atoms? In a similar calculation using Gaussian 09, the oxygen atoms are having negative charge. Further, the carbonyl carbon is having higher value (C3) than the other carbon atom (C1). Does it mean that mulliken charge analysis is wrong in my molecule? Thanks Radhika On Fri, Aug 14, 2015 at 6:12 PM, I. Camps <[email protected]> wrote: > SIESTA has implemented various method to calculate the charges. There are: > - *Mulliken* (section 6.15.1 of the manual for version siesta-trunk-462) > - *Voronoi and Hirshfeld* (section 6.15.2 of the manual) > > You should calculate the charges for both systems using the same > parameters (type of pseudo, basis set, mesh cutoff, etc.) > > > > > []'s, > > @mps > > On Fri, Aug 14, 2015 at 6:02 AM, Radhika Narayanan < > [email protected]> wrote: > >> Dear all, >> >> Could anyone suggest how to compare the charge distribution on an >> isolated molecule and a molecule in a crystal using the Siesta software? >> >> Thanks >> Radhika >> >> -- >> Research fellow, >> Theoretical and Computational Chemistry Lab, >> Department of Chemistry, >> Tokyo Metropolitan University, >> 1-1 Minami-Osawa, Hachioji-shi, Tokyo,Japan,192-0397 >> E-mail:[email protected] >> > > -- Research fellow, Theoretical and Computational Chemistry Lab, Department of Chemistry, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-shi, Tokyo,Japan,192-0397 E-mail:[email protected]
