8 Basis Sets and Effective Core Potentials

8.2 Built-In Basis Sets

Q-Chem is equipped with many standard basis sets,EMSL and allows the user to specify the required basis set by its standard symbolic representation. The available built-in basis sets include the following types:

  • Pople basis sets 81, 315, 226, 227, 228, 305

  • Dunning basis sets 447

  • Correlation consistent Dunning basis sets 448, 1064, 1065, 1050, 498, 35

  • Ahlrichs basis sets 843

  • Jensen polarization consistent basis sets 429

  • Karlsruhe "def2" basis sets 21, 463, 843, 567, 1018, 803

  • The universal Gaussian basis set (UGBS) 209

In addition, Q-Chem supports the following features:

  • Extra diffuse functions available for high quality excited state calculations.

  • Standard polarization functions.

  • Basis sets are requested by symbolic representation.

  • s, p, sp, d, f, g and h angular momentum types of basis functions (For energy calculations up to k are supported).

  • Pure and Cartesian basis functions.

  • Mixed basis sets (see section 8.5).

  • Basis set superposition error (BSSE) corrections.

The following $rem keyword controls the basis set:

       Sets the basis set to be used
       No default basis set
       General, Gen User-defined. See section below Symbol Use standard basis sets as in the table below Mixed Use a combination of different basis sets
       Consult literature and reviews to aid your selection.