Hello, There are no hybrid functionals in SIESTA. Sefa Nur University of Pittsburgh
On Fri, Aug 20, 2010 at 5:54 PM, Ben Martin <[email protected]> wrote: > Thanks, that article was very helpful. I'm wanting to use HFX in SIESTA in > large scale MD simulations, well beyond 1-D polymers. Has anyone seen or > used B3LYP with SIESTA for something like this? > > Specifically, I'm looking for an acceptable way to handle iron oxides > (mostly liquid) using SIESTA. Does anyone have any advice or > recommendations? > > Thanks, > Ben > > > On Fri, Aug 20, 2010 at 2:06 PM, Ren Hao <[email protected]>wrote: > >> On 2010/8/20 22:57, Ren Hao wrote: >> >> Hi Ben, >> >> Maybe the following reference useful: >> >> Implementation of Exact Exchange with Numerical Atomic Orbitals, JCP, 114, >> 1039(2010) >> http://pubs.acs.org/doi/abs/10.1021/jp908836z >> >> >> Sorry for the error, the work was published on J. Phys. Chem. A, not JCP. >> The URL is ok >> >> >> >> good luck >> >> Ren >> >> On 2010/8/20 22:47, Ben Martin wrote: >> >> Has anyone implemented B3LYP, or even just Hartree-Fock, in SIESTA? If so, >> is there anyway I can get the code? >> >> Thanks, >> Ben >> >> >> >> >
