Thanks for the reply. Is it possible to obtain the bond order of a particular bond in Siesta?
Thanks Radhika On Fri, Aug 14, 2015 at 7:00 PM, I. Camps <[email protected]> wrote: > Among all the schemes available to calculate charges (inside and outside > SIESTA), the Mulliken is among the worses. > > Try the other two schemes. > > > []'s, > > @mps > > On Fri, Aug 14, 2015 at 6:50 AM, Radhika Narayanan < > [email protected]> wrote: > >> 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] >> > > -- 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]
