NWChem FAQ
Basis Set
How do the basis sets get assigned to the atoms in my input deck?
The tags associated with atoms (e.g. H, H1, Hydrogen) are mapped to the tags
used in the basis set definitions by:
- If there is an exact match, then use it
E.g., if H1 appears in both the geometry and the basis, then the H1
basis set is used.
- If there is not an exact match, then if there is a basis set defined for
that element, then use it
E.g., if H1 appears in the geometry but not in the basis, then try to
use a basis set for H or for Hydrogen. It will not try to match another
tag such as H2 in the basis set.
- If two definitions are given for an element in the basis set, then use
the definition such that the basis set tag is completely matched (or
is a substring) of the geometry tag.
E.g., if H1, Hydrogen1, and Hydro1 appear in the geometry and H and
Hydrogen appear in the basis, H1 will map to H, Hydrogen1 will map to
Hydrogen, and Hydro1 will map to H. You are STRONGLY advised not to
do perverse inputs such as Hydro1 which can only cause confusion.
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Contact: NWChem Support
Updated: February 22, 2005
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