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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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