Most important changes in basis sets ZORA/SZ-TZ2P (ZORA/I-V)

All-electron basis sets for light elements (H up to Kr) are identical for ZORA and nonrelativistic: ZORA/SZ,DZ,DZP,TZP,TZ2P = SZ,DZ,DZP,TZP,TZ2P (old names I-V)

The ZORA frozen core basis sets for H to Kr differ only in the core description from their analogues in SZ-TZ2P (old names I-V) The all-electron fit sets for Rb up to Uuo (DZ,TZP,TZ2P) have all been modified

Name of Y is Yttrium [was wrong in old basis set (Ytterbium)]

Most important changes Rb-Uuo:

    Basis sets modified for Rb Sr Cs Ba Fr Ra (extra d and or f functions)

    New basis sets have been added: Ba.4p Cs.4p Fr.5p Ra.5p Rb.3p Sr.3p (ZORA/DZ,ZORA/TZP,ZORA/TZ2P)

    Frozen core actinides (ZORA/TZP) now has 3 6P functions instead of 2 6P functions

    Pt now contains a 6P polarization function (ZORA/DZ,ZORA/TZP) (this was a bug in the old basis ZORA/II en ZORA/IV)

    La now contains a deep 2P function (this was a bug in the old basis sets)

    The elements Rf up to Uuo now contain deep 2P functions (ZORA/DZ,ZORA/TZP,ZORA/TZ2P) [this was a bug in old basis sets]

    The elements In* up to Xe* now contain an additional 5D polarization function (ZORA/TZ2P)

 

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