[molpro-user] NMR shielding
Maikel Ballester
maikel.ballester at gmail.com
Wed May 18 17:13:37 CEST 2016
Hello,
We are calculating NMR shielding tensors at DF-LMP2 level using GIAOs with
MOLPRO 2012. We need tensors calculated at dummy atoms, however, we don't
know how to get the values at such points. Any idea or suggestion?
Thanks,
Maikel Y Ballester
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160518/fad6c5a3/attachment.html>
More information about the Molpro-user
mailing list