I am having a problem getting a DFT/B3PW91 Energy run going on lanthanides - Thulium or Samarium - with the Stuttgart-ECP. I've done similar calculations on Ruthenium using the Stuttgart-ECP with no problem. The same problem occurs with also with CRENBL-ECP as lanthanide basis sets.
For both ECPs (and both metals), it stops when it gets to the "----- H Potential -----" under "Tm-ECP Gen..." at the bottom of the input file (see attached).
Any comments how to solve this other than using a WTBS all-AO basis set?
thanks in advance. -M
 | This message contains the 18 kb attachment [ Tm2-Cp2-N2-Stuttgart-UHF-mult5-B3PW91-en.inp ] Thulium-Stuttgart-ECP-input |
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