Thanks for your reply. Vasilii Artyukhov <[EMAIL PROTECTED]> wrote: Although SIESTA is not based on _relativistic_ DFT, most important effects in your case can still be treated thanks to inclusion of spin-orbit coupling into the pseudopotential. Check out this page: http://www.tddft.org/programs/octopus/pseudo.php, here you can generate the required pseudos.
2007/3/26, ang leesin <[EMAIL PROTECTED]>: Hi everyone, Can I use SIESTA to do relativistic calculations with a molecule that contains transistion metal? How can it be done? Thanks. Ang. Send instant messages to your online friends http://uk.messenger.yahoo.com Send instant messages to your online friends http://uk.messenger.yahoo.com
