NMR-SHARC : Glossary: basis sets

UNDER CONSTRUCTION

Concept:
standard basis sets are split in atom specific functions and documented (MTX format) in the contracted form which is used in the computation

mixed basis sets are constructed from atom specific functions (in standard basis sets)
In mixed basis sets all nuclei of
equal type are associated with
equal atom specific function.

locally dense basis sets [ Chesnut, Moor'89 ] are constructed from atom specific functions (in standard basis sets) with special selection of atom groups (atom groups are specified in the entries)
In mixed basis sets nuclei of
equal type may be associated with
different atom specific function.


Other concept(s):
EMSL Gaussian Basis Set Order Form ( mirror site in europe)
This dir contains the following files/folder:
LOCAL.html      HTML about locally dense basis sets
MTX.html        HTML about marked TEXAS format
index.html
mtx_lib         library of basis set specifications in MTX format
pro_MTX         ... temporary files waiting for workup -> mtx_lib
MIX.html        HTML about mixed basis sets
STD.html        HTML about standard basis sets
                        with links to mtx_lib/_bs_code_MTX.html
mtx2xx          collection of utils for MTX -> table, fixed format etc.
originals       collection of downloaded basis set specifications