Til my knowledge, no. But it is possible to save Bader-like files from which you can create a cube file and do a QTAIM and determine the bond order.
Also, I forgot to write in the previous email: it is possible to get the Bader charges together with Mulliken, Voronoi and Hirshfeld charges. On dom, 16 de ago de 2015 at 02:08 Radhika Narayanan < [email protected]> wrote: > 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] >
