Possible errors in the supplied basis files (data/BASIS_SET and data/ALL_BASIS_SETS)
rybk... at gmail.com
Thu Nov 10 13:33:26 CET 2016
thank you for the feedback.
We have checked the basis sets. Thus,
1) someone has added a non-optimized f function to the ANO basis in the
BASIS_SET file: you can see that those are not optimized numbers, but a
reasonable (?) guess.
Thus, the official ANO is the one in the ALL_BASIS_SETS file, identical to
the one in EMSL.
2) the one in ALL_BASIS_SETS for Li is not valid since it's once basis
rather than 2.
We will soon make a fix.
среда, 9 ноября 2016 г., 16:05:41 UTC+1 пользователь Daniele Fontanari
> Hello everyone,
> While browsing the various basis sets and I noticed something odd.
> We have the definition of "Si DZ-ANO" (Roos Augmented Double Zeta ANO
> basis sets) in two files and they differs (they seem both valid but one has
> 3 exponent sets and the other 4, but on the first 3 exponent sets they are
> the same)
> moreover we have ththe definition of "Li DZVP-GTH-BLYP" (DZVP basis sets
> optimized for the GTH pseudopotential and the BLYP exchange-correlation
> functional) in these two files and again they differs, in this case however
> it seems that the one in ALL_BASIS_SET might not be valid, since it states
> the existence of 2 exponent set, but it appears that only one exponent set
> is present (where in the other file it looks fine, and give only one
> exponent set. The exponents in the set are the same):
> However I am no expert, so I might be wrong.
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