MOLPRO Basis Query, basis=cc-pVTZ-PP_MP2F
Notes:
- Added the (aug-)cc-p(wC)VQZ-PP/MP2Fit sets for groups 11 and 12 developed by
C. Haettig, downloaded from the EMSL basis set exchange on 2016-10-13.
- The above sets contain functions with orbital angular momentum > i,
which have been commented out.
- This will introduce relatively large density fitting errors in the
absolute correlation energy, but they tend to cancel for relative
energies. For this reason, the sets are currently not included in defbas.
They are named cc-pVQZ-PP_MP, acc-pVQZ-PP_MP, cc-pwCVQZ-PP_MP etc.
- Grant Hill 2016-10-13
Updates:
- Added the 5Z/MP2Fit sets for groups 11 and 12, most details as above.
- Grant Hill 2017-02-06
- Added the QZ and 5Z/MP2Fit sets for the 4d elements Y--Pd. As above,
functions with angular momentum > i are commented out.
- Grant Hill 2017-02-08
- Added QZ and 5Z/MP2Fit for 5d Hf-Pt and awCVTZ/MP2Fit for Sc-Zn.
(plus aVQZ and aV5Z MP2Fit sets for Sc-Zn, as above for higher el)
- Grant Hill 2017-02-14 (2017-02-16)
Literature Citation
Elements References
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Sc-Zn : J.G. Hill and J.A. Platts, J. Chem. Phys. 128, 044104 (2008)
: D.H. Bross et al. J. Chem. Phys. 139, 094302 (2013)
Y-Tc : J.G. Hill and J.A. Platts, J. Chem. Theory Comput. 5, 500 (2009)
Ru : J.G. Hill and J.A. Platts, J. Chem. Phys. 129, 134101 (2008)
Rh-Pd : J.G. Hill and J.A. Platts, J. Chem. Theory Comput. 5, 500 (2009)
Y-Pd (wCV): J.G. Hill, J. Comput. Chem. 34, 2168 (2013)
Cu,Zn,Ag,Cd,Au,Hg(PP): C. Hattig and A. Hellweg, Unpublished results from BSE
Hf-Pt : J.G. Hill, J. Chem. Phys. 135, 044105 (2011)
Ga-Kr, In-Xe, Tl-Rn (PP): C. Hattig et al. Phys. Chem. Chem. Phys. 14, 6549 (2012)