TURBOMOLE Users Forum

TURBOMOLE Modules => Define => Topic started by: evgeniy on February 11, 2014, 04:17:06 PM

Title: Auxilary (cbas
Post by: evgeniy on February 11, 2014, 04:17:06 PM

Hello,

I wonder if there is an auxilary (cbas) basis for Li correlating with aug-cc-pVTZ currently available?
(There seems to be only aug-cc-pV5Z in the cbasen directory; no aug-cc-pVDZ, aug-cc-pVTZ and
aug-cc-pVQZ.)

Best regards,
Evgeniy

Title: Re: Auxilary (cbas
Post by: antti_karttunen on February 13, 2014, 12:06:04 PM

Hi,

I agree that there seems to be no cbasen for aug-cc-pVTZ available. However, since aug-cc-pV5Z is available, you could always run using it as using a more accurate cbasis will surely do no harm. Of course there will be some decrease in performance in relation to optimized aug-cc-pVTZ cbasis. But maybe some higher angular momentum functions could be cut off from the aug-cc-pV5Z cbasen if the computational cost becomes unbearable (probably not)?

Antti