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What should you certainly read?
If you are a new user of ADF, and no basis set expert,
your primary interests should be in the advice what basis sets you
should use
and in studying some of the tables which summarize the quality of the
new basis
sets for a wide variety of diatomic molecules. This will give you an
idea of
what accuracy you can expect.
For people who have used ADF before, it is highly
recommended to study which basis set files have been modified. In case
you have
performed calculations in which the basis set quality was very
important it may
be advisable to repeat some calculations with the improved basis sets
in order
to check that this does not influence your conclusions. This is only
needed in
case the basis sets you used have been substantially modified.
Especially
calculations on molecules containing P, Li, Be, K, or Ca, (or the
heavier atoms
Rb, Sr, Cs, Ba, Fr, Ra) atoms deserve careful attention.
Names of the standard basis sets have changed to more
intuitive names:
I→SZ, II→DZ, III→DZP, IV→TZP, V→TZ2P, and
VI→ET-QZ3P.
Only for basis set experts or users with very specific
demands on their basis sets, the description of the basis set utilities
is of
interest.
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