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 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
