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
