Stuttgart ECPs and def2- basis sets

[Greg Armstrong]

Hi all, I have been attempting to use alternative basis sets with the Stuttgart ECPs. In particular I've been using the def2-TZVP basis set with the ECP60MWB ECP for tungsten. According to the header of the def2 libmol file, this is a valid thing to do, but I wonder if you can confirm that this is the case? Part of the sample input I'm using for WF6 is below.

W1, 0.0, 0.0, 0.0
F2, 1.9492, 0.0, 0.0
F3, -1.9492, 0.0, 0.0
F4, 0.0, 1.3783, 1.3783
F5, 0.0, -1.3783, -1.3783
F6, 0.0, 1.3783, -1.3783
F7, 0.0, -1.3783, 1.3783
}
basis ={
ecp,W,ECP60MWB;
spdf,W, def2-TZVP;
F=cc-pVDZ
}

Many thanks,

Greg

[peterso...@gmail.com]

Hi Greg,

 

This should be fine as long as you keep the def2-TZVP basis set uncontracted as you have it below.  Any reason why you don’t like the newer (and presumably more accurate) ECP60MDF ECP with the accompanying cc-pVnZ-PP basis sets?

 

Regards,

 

-Kirk

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[Greg Armstrong]

Dear Kirk,

Thanks very much for your quick response! I have no problem with the ECP60MDF ECP, and I can see from the libmol file that there are several basis set options. I'm mostly just testing sensitivity to ECP and basis set combinations, even for sub-optimal choices such as ECP60MWB.There didn't seem to be as many basis sets associated with ECP60MWB,  so I was looking into def2- basis sets. 

Thanks for your advice!

Greg