On Apr 5, 2012, at 10:37 , Nicola Marzari wrote: > It might be that LDA doesn't bind many anions (a failure of lda).
I vaguely remember it doesn't bind any (not even F-) > Not sure what the solution could be self-interaction-free functionals ... > - maybe only a small filling on the last electron? This might work. I don't think there is any need to use a negatively charged reference configuration to deal with anions, though P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
