30 июн. 2023 г. · Another common addition to basis sets is the addition of diffuse functions, denoted in Pople-type sets by a plus sign, +, and in Dunning-type ... |
In all cases, diffuse functions are indicated by either adding a + before the letter G (diffuse functions on heavy atoms only) or ++ (diffuse functions are ... Split-valence basis sets · Correlation-consistent basis sets |
16 февр. 2010 г. · Diffuse basis functions are spherical harmonics (or powers of Cartesian coordinates) times Gaussian functions with small exponents. These ... |
17 мая 2021 г. · The following table lists polarization and diffuse function availability and the range of applicability for each built-in basis set in Gaussian 16. |
A minimally augmented basis set would have s and p diffuse functions on heavy atoms for the Pople split-valence basis sets and the Dunning cc-pVxZ basis sets. |
21 авг. 2015 г. · Inclusion of polarization and diffuse functions depends on the electrical property, The additional of higher higher basis sets like 6-31++G(d,p), more reliable ... |
“August,” basis sets with truncated diffuse functions are represented by earlier months in the calendar. jul-cc-pVXZ removes diffuse functions on H atoms. jun- ... |
Abstract. The addition of diffuse functions to a double-ζ basis set is shown to be more important than increasing to a triple-ζ basis when calculating ... |
14 дек. 2022 г. · Diffuse functions in Gaussian basis sets are important for calculations of properties that require a good representation of the outer regions of ... |
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