Chimie generale by Zumdahl S.S.

By Zumdahl S.S.

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A plethora of different naming conventions have been introduced. attempting to describe all the different aspects and special features of basis set with a single acronym. We are not going to discuss all different naming conventions here. 'iome of the more common. 29 M. W. Schmidt and K. Ruedcnbcrg. 1. Chcm. PhY5. 71. 3951 (1979). 47 • A minimal basis set is one that has a single basis function corresponding to each of the atomic orbitals that are occupied in the atom. It is the smallest set that one can reasonable use in any calculation, and one should not expect any quantitative accuracy with such a basis.

While this restriction on the exponent range might be acceptable in SCF calculations on atoms, much lower values are required for accurate work on any molecule. especially at the correlated level. g. 6 as in the above example. the density at a distance of 10 A from a molecule would exceed the correct one by about three orders of magnitude! With a typical Gaussian basis, in comparison. the density is essentially zero at that distance, and the consequences of this error is far less severe for any normal molecular property calculated with these basis sets.

Whereas the totally uncontracted GTO basis set has an advantage on workstations and massively parallel hardware. One must keep in mind. however. that these considerations depend on the latest news in a chaotically evolving hardware market. and any definitive conclusion of this type is likely to be outdated soon. Computational chemistry is generally jargon-ridden. and this is particularly obvious when we discuss basis sets. A plethora of different naming conventions have been introduced. attempting to describe all the different aspects and special features of basis set with a single acronym.

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