## Stuttgart basis sets

case, X represents the number of primitive Gaussians comprising each core atomic orbital basis function. Typee should be used when necessary to uniquely define the requested set of basis functions. Next: 14 Relativistic Calculations Up: gamess-UK part3 Previous: 12 The weights Directive Contents. To invoke the split-valence basis sets due to Ahlrichs and co-workers 7 append the keyword ahlrichs thus: SV ahlrichs To invoke the split-valence basis sets due to Pople and co-workers 6 append the appropriate keyword thus: SV 3-21G, SV 4-31G, berlin yorck kino gutschein SV 6-31G midi1 - invokes.

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The second data field is the code name to identify the required family of ECP, and should comprise one of the tags CEP (or sbkjc lanl, lanl2, crenbl, crenbs, strlc or strsc (see above). The primitive definition lines follow the group definition line, and are used to define the contraction coefficients and orbital exponents of the primitive associated with the group. The 'cc-p stands for 'correlation-consistent polarized' and the 'V' indicates they are valence-only basis sets. The first data line is read to the variables text, type using format (2A). In this case the basis directive comprises a single data line read to variables text, codename using format (2A). Title pyrimidine DZ AT equil geometry zmat angstro 1 CH2 X.0. In contrast, when localized basis sets are used, monotonic convergence to the basis set limit may be difficult due to problems with over-completeness: in a large basis set, functions on different atoms start to look alike, and many eigenvalues of the overlap matrix approach zero. Sinc functions form an orthonormal, analytical, and complete basis set. The pc-n sets can be augmented with diffuse functions to obtain augpc-n sets. Note that the eigenvalues of the S-matrix, correspond to a norm2, so that 10-7 is close to the machine precision (double precision). A recipe for constructing additional augmented functions exists; as many as five augmented functions have been used in second hyperpolarizability calculations in the literature.

#### Institute for Theoretical Chemistry

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