Similarly, adding a diffuse function to the 6-311G basis set will produce Since d functions are already present for the valence electrons in the latter. 6-311G( d)) will result in one d functionįor first and second row atoms and one f function for first transition row atoms, įor example, the AUG-cc-pVTZ basis places one s, one d, and one p diffuseįunctions on hydrogen atoms, and one d, one p, one d, and one f diffuse functions The keyword syntax is best illustrated by example: 6-31+G( 3df,2p)ĭesignates the 6-31G basis set supplemented by diffuse functions, 3 sets of dįunctions and one set of f functions on heavy atoms, and supplemented by 2 setsĭiffuse functions to the cc-pV*Z basis sets, one diffuse function of eachįunction type in use for a given atom is added. The + and ++ diffuse functions Īre available with some basis sets, as are multiple polarization functions. ( d,p) and ** are synonymous- 6-31G** is equivalent to 6-31G( d,p),įor example- and that the 3-21G* basis set has polarization functions on second Ĭan also be requested using the usual * or ** notation. The latter three keyword forms have an additional 1, 2 or three polarization functionsįor each function in the normal UGBS basis set (i.e., UGBS1P addsĪ p function for each s, a d function for each p and so on UGBS2P addsĪ p and d function for each s, a d and f function for each p, and UGBS3Pĭe Oliveira, defined as part of their W1 method (see the W1UĪnd DGTZVP basis sets used in DGauss. The universal Gaussian basis set of de Castro, Jorge and coworkers. Improved to better describe the nuclear region: (6,2)/ for H and (11,7,2,1)/ Is a triple-zeta basis set including diffuse functions, double d-polarizationsĪnd a single set of f-polarization functions. EPR-II is a double zeta basis set with a single set of polarization functionsĪnd an enhanced s part: (6,1)/ for H and (10,5,1)/ for B to F. The basis sets of Barone which are optimizedįor the computation of hyperfine coupling constants by DFT methods (particularlyī3LYP). Keyword is used to request this basis set. SVP, TZV and TZVP of Ahlrichs and coworkers. Not have diffuse functions defined within these basis sets. However, the elements He, Mg, Li, Be, and Na do
These basis sets may be augmented with diffuse functions byĪdding the AUG- prefix to the basis set keyword (rather than using the Polarization functions present for the various atoms included in these basis sets: Include polarization functions by definition.
In order to increase computational efficiency. Theseīasis sets have had redundant functions removed and have been rotated (double, triple, quadruple, quintuple-zeta and sextuple-zeta, respectively). The form (e.g., MDF28 for the MDF potential replacing 28 core electrons).Ĭc-pVQZ, cc-pV5Z, cc-pV6Z: Dunning's correlation consistent Note that the number of core electrons must be specified following May be used to specify these basis sets/potentials within Genīasis input.
#Gaussian software manual plus#
On first row, Los Alamos ECP plus MBS on Na-Bi. That there is only one CEP basis set defined beyond the second row, and all three Stevens/Basch/Krauss ECP triple-split basis. MC-311Gĭ95V on first row, Goddard/Smedley ECP on second row. The 6-311+G form must be specified to include the diffuse functions. Note that Raghavachari and Trucks recommend both scaling and including diffuseįunctions when using the Wachters-Hay basis set for first transition row elements Of Raghavachari and Trucks, and the 6-311Gīasis set of McGrath, Curtiss and coworkers for the other elements in the third Molecules as well), the basis set of Blaudeau and coworkers for Ca and K ,Īll electron basis set for the first transition row, using the scaling factors Sets by McLean and Chandler these were deemed to give better results for neutral (note that the basis sets for P, S, and Cl are those called "negative ion" basis (621111,52111) basis sets for second-row atoms
Specifies the 6-311G basis for first-row atoms and the McLean-Chandler (12s,9p) May also be added: e.g., 6-31G(d'f), and so on. Keywords, to which single or double diffuse functions may also be added f functions These are accessed via the 6-31G( d') and 6-31G( d',p') Gaussian 03 also includes the 6-31G† and 6-31G†† basis sets of George PeterssonĪnd coworkers, defined as part of the Complete Basis Set methods. Listed below by their corresponding Gaussian 03 keyword (with two exceptions):
#Gaussian software manual full#
In the Gaussian 03 program (see references cited for full descriptions), The following basis sets are stored internally The exceptionsĬonsist of a few methods for which the basis set is defined as an integral part Is included in the route section, then the STO-3G basis will be used. Most methods require a basis set be specified if no basis set keyword
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