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 <renlo...@mail.ustc.edu.cn> 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 > > > >
