The ADF package comes with a database of STO basis sets. The basis sets are simple ASCII files and they are located in the directory $AMSHOME/atomicdata/ADF.

You will need the ZORA basis sets which can be found in $AMSHOME/atomicdata/ADF/ZORA. You may also use the all electron basis sets from the ET or AUG directory.

The ZORA/QZ4P basis set can be loosely described as core triple zeta, valence quadruple zeta, with four sets of polarization functions. The TZ2P+ basis sets for ...

Basis Sets: Whereas nearly all other programs employing atom-centered basis functions use Gaussian-type functions, ADF uses Slater-type functions (STOs).

A program that uses STOs is ADF. • The basis sets used by this program are denoted SZ, DZ, DZP, TZP, TZ2P. Page 25. Gaussian-type orbitals (GTOs). • In ...

Initially, the only basis sets provided with ADF were those in the directories I,. II, III, IV, V, which now have the more intuitive names SZ, DZ, DZP, TZP ...

DF/RI is especially useful when the orbital basis set is large, because the calculation of the exact two-electron integrals as well as the integral transforms ...

A basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density- ... Split-valence basis sets · Correlation-consistent basis sets Не найдено: adf | Нужно включить: adf

For each of the elements, the database contains basis sets of different sizes, ranging from minimal to high quality. Special basis sets are provided for.

Segmented all-electron basis sets of valence double and triple zeta qualities plus polarization functions for the elements Fr, Ra, and Ac are generated