| 2:15:59 PM PDT - Wed, Sep 10th 2014 |
|
Hi, all,
I'm trying to run a spin-orbit DFT calculation which requires spin-orbit effective core potentials. I plan to use CRENBL ECP and the corresponding SO-ECP. NWCHEM documentation said "On the CRENBL website the spin-orbit potentials already have been corrected with the 2 / l factor". Could anyone point me out how I can get access to the CRENBL website and get the potentials with corrected factors? (rather than the original potentials in the literature)
Thank you1
YJ
|