Basis sets thesis

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Basis sets thesis in 2021

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What are the names of the basis sets?

The basis sets will be abbreviated as follows in the remainder of the article: LANL2TZ (LANL2TZ in combination with TZVP for the light elements); Def2TZVP (Def2TZVP in combination with TZVP for the light elements) and SDD (SDD in combination with TZVP for the light elements).

Are there any basis sets beyond the second row?

Note that there is only one CEP basis set defined beyond the second row, and all three keywords are equivalent for these atoms. LanL2MB: STO-3G [ Hehre69, Collins76] on first row, Los Alamos ECP plus MBS on Na-La, Hf-Bi [ Hay85, Wadt85, Hay85a ].

What does basis set mean in quantum chemistry?

• In quantum chemistry, the “basis set” usually refers to the. set of (nonorthogonal) one-particle functions used to build.

Where are basis sets stored in Gaussian 16?

The following basis sets are stored internally in the Gaussian 16 program (see references cited for full descriptions), listed below by their corresponding Gaussian 16 keyword (with two exceptions):

Last Update: Oct 2021


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