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While for the lighter elements the d95v all-electron basis is used, the lan2dz ecp replaces the innermost 18 electrons in zn by an ecp and treats the remaining 12 electrons explicitly with a dz basis. The lacvp series of basis sets is a combination of the successful 6-31g basis set with the lanl2dz effective core basis set. Specifically the atoms h - ar are described with the 6-31g (or 6-31g*, 6 รขโฌยฆ
A common choice of basis sets for transition metals is lanl2dz, however the non-ecp part of the lanl2dz definitions is small which has raised รขโฌยฆ Note that q-chem 4. 2. 2 and later versions also support lanl2dz-sv basis, which employs sv basis functions (instead of 6-31g) on h, li-he elements (like some other quantum chemistry packages). Below is a table showing the times and number of basis functions for each basis set that was used in calculating excited state energies of an optimized configuration of tryptophan.
