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:

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  Pople basis sets ^{81, 315, 226, 227, 228, 305}

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  Dunning basis sets ⁴⁴⁷

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  Correlation consistent Dunning basis sets ^{448, 1064, 1065, 1050, 498, 35}

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  Ahlrichs basis sets ⁸⁴³

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  Jensen polarization consistent basis sets ⁴²⁹

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  Karlsruhe "def2" basis sets ^{21, 463, 843, 567, 1018, 803}

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  The universal Gaussian basis set (UGBS) ²⁰⁹

In addition, Q-Chem supports the following features:

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  Extra diffuse functions available for high quality excited state calculations.

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  Standard polarization functions.

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  Basis sets are requested by symbolic representation.

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

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  Pure and Cartesian basis functions.

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  Mixed basis sets (see section 8.5).

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  Basis set superposition error (BSSE) corrections.

The following $rem keyword controls the basis set: