20230512 Added the (aug-)cc-p(wC)VnZ-X2C sets for the elements Ga-Kr (provided by Kirk Peterson).
20230323 Added the ability to download basis sets in Dirac format for the post-d elements. Please report any issues as this has not been well-tested.
20230320 Added the aug-cc-pV9Z set for hydrogen and the aug-cc-pCV9Z set for carbon of Feller and co-workers.
20230223 Added the segmented contracted sets for the 5d, 5p and 6p elements of Schoendorff and Boatz.
20221209 Added the segmented contracted seg-cc-pVnZ-PP basis sets for the 4d elements of Schoendorff and Boatz. More of these segmented contracted sets will be added in the near future.
20221209 Kirk Peterson has provided a corrected version of the Ho cc-pVDZ-DK3 basis.
20220216 Added the (aug-)cc-p(C)VnZ-PP-F12 sets for the group 11 and 12 elements. This also includes JKFit, MP2Fit and OptRI auxiliary sets.
20220204 Kirk Peterson has provided corrected versions of the Ho cc-pVDZ-DK3 and
cc-pwCVDZ-DK3 sets, along with Pm cc-pVQZ-DK3 and cc-pwCVQZ-DK3.
20211110 Added the aug-cc-pCV8Z sets for B-F.
20211020 Added the aug-cc-pCV7Z sets for B-F.
20210623 Added the (aug-)cc-p(wC)VnZ-DK3 sets for Pt and Au.
20210323 Added the (aug-)cc-pVTZ/MP2Fit auxiliary basis sets for Sc-Zn.
20210322 Added the diffuse augmented aug-cc-pV7Z sets for H, He, B-Ne and Al-Cl.
20200428 Added the cc-pV7Z sets for H, He, B-Ne and Al-Ar. Note that these some of these sets contains functions with angular momentum symmetry greater than i, which isn't supported in all codes.
20200422 A small inconsistency in the display of contractions for the diffuse augmented 4d and 5d sets has been fixed. This should have no effect on computed results.
20200104 A small error in the DZ basis sets for Ac has been corrected.
20191124 The contraction pattern for the Sm cc-pwCVQZ-DK3 basis has been updated.
20191003 There was a problem loading the cc-pwCVTZ-X2C sets for Er, Tm, Yb and Lu, which has now been corrected. Thanks to Benjamin Pritchard for reporting the problem.
20190822 Added all-electron basis sets for K and Ca. These sets were constructed by recontracting the analogous DK bases for a non-relativistic Hamiltonian. For Ca this replaces previously published versions, but the older sets [denoted by an (OLD) label] are still provided for download.
20190821 Added JKFit auxiliary basis sets for He.
20190207 Added MP2Fit auxiliary basis sets for Li, Be, Na and Mg.
20190115 Added the cc-pVnZ-X2C basis sets of Kirk Peterson for H, He, B-Ne and Al-Ar. Similar to the DK sets for these elements, these basis sets use the exponents of the original basis sets but have been recontracted for scalar relativistic calculations.
20190109 Added the midbond basis functions of Shaw and Hill. Although these functions are not strictly part of the correlation consistent family, they are designed specifically for use with correlation consistent basis sets.
20181016 Added the cc-pV(n+d)Z-DK sets for Al-Ar. These sets have been constructed by taking the primitive exponents from the cc-pV(n+d)Z basis sets and the contraction coefficients from cc-pVnZ-DK. These basis sets should be used in calculations using Douglas-Kroll-Hess Hamiltonians only.
20181010 Added the aug-cc-pVTZ-DK sets for the group 11 and 12 elements.
20181002 There was a problem loading the diffuse augmented sets for Mg, which has now been fixed. Thanks to Benjamin Pritchard for reporting the problem. Also adds the aug-cc-pV(n+d)Z sets for Na and Mg.
20171223 Added PP-based and all-electron basis sets for the heavy group 1 and 2 elements (K–Fr and Ca–Ra).
20171127 Added the JKFit auxiliary basis sets (of Weigend) for H and B-F.
20171101 Added Douglas-Kroll contracted sets for the 2s and 3s elements (Li, Be, Na and Mg).
20171031 There was a problem loading the cc-pV5Z basis set for Na, which has now been fixed. Thanks to Michael Herbst for reporting the problem.
20170921 Added the all-electron cc-p(wC)VnZ-(DK/X2C) (n = D-Q) sets for the actinides and the X2C contracted all-electron sets for the lanthanides.
20170623 Added the cc-p(w)CVnZ (n = D-5) sets for all-electron core-valence correlation of the 4p elements Ga-Kr.
20170426 Added the ability to download basis sets in CFOUR/ACESII format for the elements H-Ar. Thanks to Greg Tschumper for some initial testing.
20170412 Added the cc-pVnZ-F12/OptRI+ auxiliary sets for H-Ar. These sets add additional functions to the original OptRI sets to produce a better reference energy (via the CABS singles correction).
20161103 Added the aug-cc-pV(n+d)Z and cc-pwCVnZ sets for the 3p elements Al-Ar.
20161102 Added the cc-pCVnZ (n = D-6) sets for core-valence correlation for the 3p elements Al-Ar.
20161101 Added the OptRI auxiliary basis sets (used in F12 calculations as part of the resolution-of-the-identity) for the 2p and 3p elements.
20161024 Added the (aug-)cc-p(wC)VnZ Douglas-Kroll sets for the 5p and 6p elements. These are the latest revisions, which elminiate the extremely large s and p exponents (for 6p) that were observed to cause numerical difficulties in a number of integral evaluation routines. Also ensured that the cc-pCVnZ-F12 basis sets for 3p elements appeared correctly in the drop-down menus.
20160923 Added the aug-cc-p(wC)VnZ-PP/OptRI auxiliary sets for the group 11 and 12 elements - these should be used in conjunction with standard basis sets in F12 calculations. Also added the core correlating cc-pCVnZ-F12 basis sets for 2p and 3p elements.
20160916 Added the (aug-)cc-pV6Z sets for the 3p elements Al-Ar. Note, this are more for historical interest as they don't contain the tight-d functions that should be used in preference.
20160915 Added the diffuse augmented aug-cc-pVnZ sets for the 3p elements.
20160909 Added the diffuse augmented basis sets for the d-block elements.
20160824 Added the ability to download basis sets in Turbomole format.
20160822 Added Douglas-Kroll contracted sets and cc-pV6Z sets for H, He, B–Ne.
20160816 Added diffuse augmented and (weighted-)Core Valence correlating sets for B–Ne.
20160809 Added the recently published Douglas-Kroll sets for the lanthanides La-Lu.
20160720 Added the F12 specific basis sets (and auxiliary sets) for the 4p, 5p and 6p elements.
20160714 Added the weighted core-valence sets (PP-based) for the 4p, 5p and 6p elements.
20160713 Added the pseudopotential-based (aug-)cc-pVnZ-PP sets for the 5p elements In-Xe, this includes the
revised sets for iodine.
20160711 Added the pseudopotential-based (aug-)cc-pVnZ-PP sets for the 4p elements Ga-Kr and the 6p elements Tl-Rn.
20160701 Added the all-electron (aug-)cc-pVnZ sets for the 4p elements Ga-Kr. Also a couple of small cosmetic changes.
20160628 Added Au and Hg cc-pwCVTZ-DK+4f basis sets, which should be used for the correlation of 4f electrons in Douglas-Kroll-Hess calculations. These sets were briefly described in JCP 138, 134314 (2013).
20160620 Added a number of basis sets for the 4d and 5d elements. This includes DK functions for the correlation of 4f electrons for the latter.
20160616 Added a number of basis sets for the 3d elements, and for Ag, Cd, Au, Hg.
20160615 Added basis sets for the actinides Th, Pa and U.
20160609 The periodic table used for element selection has been updated with the proposed names for elements 113, 115, 117 and 118.
There aren't any correlation consistent basis sets for these elements (yet).
20160603 Relatively large update for the lighter elements (up to Ar). Includes cc-pVnZ-F12 sets specifically designed for
use in explicitly correlated (F12) calculations, along with matching MP2Fit auxiliary basis sets. Most of the sets for Li, Be, Na and Mg
have been uploaded, most of which are more modern than the "preview" versions on EMSL. OptRI auxiliary sets for He are available (I think
this is the first time they have been made available for download outside of a publisher's SI).
20160513 Initial "preview" version of the site, with just Dunning's original sets from 1989.