8.2 Built-In Basis Sets

Q-Chem is equipped with many standard basis sets,¹³ 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 ^{98, 320, 232, 233, 234, 310}

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  Dunning basis sets ⁴⁴²

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  Correlation consistent Dunning basis sets ^{443, 1015, 1016, 1001, 490, 50}

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  Ahlrichs basis sets ⁸¹²

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  Jensen polarization consistent basis sets ⁴²⁴

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  Karlsruhe "def2" basis sets ^{36, 458, 812, 558, 972, 775}

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  The universal Gaussian basis set (UGBS) ²¹⁵

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: