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26.3.5 Basis sets

For numerical reasons, it is useful to eliminate projected core orbitals, since these may have a very small norm. By default, projected core orbitals are eliminated if their norm is smaller then 0.1 (this behaviour can be changed using the DELCOR and THRCOR options). For local calculations we recommend the use of generally contracted basis sets, e.g., the correlation consistent cc-pVnZ sets of Dunning and coworkers. For these basis sets the core basis functions are uniquely defined, and will always be eliminated if the defaults for DELCOR and THRCOR are used.



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002