[molpro-user] ScO bond length and basis sets

Kucukbenli Emine emine.kucukbenli at epfl.ch
Fri May 16 19:06:50 BST 2014

Dear Kirk,
Many thanks for your reply, much appreciated!
The results make a lot more sense like this.

Reporting here just for future reference:

Now the 3s and 3p not-correlated results for bond length looks like
{uccsd(t); occ, 9,3,3,0; closed, 8,3,3,0; core, 6,2,2,0;}

Tz:   1.696  #cc-pwcvTz-DK/aug-cc-pwcvTz-DK
Qz:   1.697  #cc-pwcvQz-DK/aug-cc-pwcvQz-DK
5z:    not-converged   #cc-pwcv5z-DK/aug-cc-pwcv5z-DK

while the correlated results with the same basis set is
Tz: 1.673
Qz: 1.668
5z :  not-converged

The Qz bond length is remarkably spot on with the experimental one: 1.668 Angstrom
I am trying to get the 5z to converge without much success up to now.
But already things are looking better,

Thank you so much again!
Emine Kucukbenli,
Institute of Materials, EPFL, Switzerland

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