Dear Camps, I recommend to contact Todd A. Keith, the developer of AIMAll. I know he is keen to develop his code to be able to analyze any type of basis set. Respectfully yours,Cina
Sent from Yahoo Mail on Android On Thu, 23 Aug 2018 at 22:02, I. Camps<ica...@gmail.com> wrote: Hi Peter, Yeah, unfortunately, Multiwfn needs the wavefunctions in Gassian form. Here is the comment of Multiwfn developer: Dear Camps, Unfortunately, this cannot be easily realized. AFAIK, Siesta employs numerical basis set, however, to carry out wavefunction analysis in Multiwfn, the wavefunction must be represented by Gaussian type functions (GTFs). Best regards, Tian []'s, Camps On Tue, Aug 21, 2018 at 5:01 PM Peter Koval <koval.pe...@gmail.com> wrote: http://sobereva.com/multiwfn/ It seems there are only Gaussian orbitals in the data files? No? On Wed, Aug 15, 2018 at 10:05 PM I. Camps <ica...@gmail.com> wrote: > > Hello SIESTers, > > I was wondering if there is any tool that can convert the wavefunction file > obtained from SIESTA to a format recognized by Multiwfn software > (http://sobereva.com/multiwfn/). > > Multiwfn is a free extremely powerful program for realizing electronic > wavefunction analysis. > > []'s, > > Camps
