Basis sets aug-cc-pVDZ

States Excitation Basis Set aug-cc-pVDZ" Basis Set (5s4p2d//2s2p) = Exp ... 

Fig. 7. Distance-dependent potential energy curves for the anunonia adduct to the silyl cation, H3N"-SiH3 at different levels of correlated wavefunctions density functional theory (DFT-B3LYP) with a basis set of triple-zeta quality (aug-cc-pVTZ), MP2 as well as MP4 perturbation, and coupled cluster CCSD(T) calculations with double-zeta basis sets (aug-cc-pVDZ).

The present study was performed in supercomputer center of IPCP RAS by means of quantum-chemical programs Gaussian-03 [4], US GAMESS ver.7 [5] supercomputer center of University of Helsinki VUORI with Gaussian-09 [6] on personal computer with processor Core i7 in IBCP RAS with Firefly QC [7], with is partially based on [5], for open shell and closed shell (restricted and umestricted Hartree-Fok and Kohn-Sham methods). Basis sets aug-cc-pVDZ with pure spherical harmonics was used. 

The use of an augmented polarized valence triple zeta basis set, such as that of Dunning and coworkers, generally provides satisfactorily converged geometries and vibrational frequencies. The related augmented double zeta basis set, aug-cc-pvdz, is also often sufficient for these purposes. However, for the latter basis set significant problems have occasionally been noted, particularly for unsaturated species. ... 

Dunning s augmented correlation-consistent valence double- basis set, aug-cc-pVDZ." " Of these approaches, CCSD(T) is considered the most sophisticated and reliable. 

Li et alP reported a theoretical study of the structure and interaction-induced dipole moment, mean polarizability and mean first hyperpolarizability of the NH3-HCl-(H20)n (n = 0 ) clusters. They relied on B3LYP calculations with large standard basis sets aug-cc-pVDZ, aug-cc-pVDZ-fBF (aug-cc-pVDZ augmented with suitable placed bond functions), aug-cc-pVTZ, d-aug-cc-pVDZ and t-aug-cc-pVDZ. The authors have reached important conclusion on the magnitude of electric properties. For the non-hydrated complex NH3-HCI the first hyperpolarizability, calculated with the d-aug-cc-pVDZ basis, is jS = — 3.35 e ao Eh while the respective result for NH3-HCI-H2O is 413.52 and increases to 886.41 for NH3-HC1-(H20)4. 

Dunning has developed a series of correlation-consistent polarized valence n-zeta basis sets (denoted cc-pVnZ ) in which polarization functions are systematically added to all atoms with each increase in n. (Corresponding diffuse sets are also added for each n if the prefix aug- is included.) These sets are optimized for use in correlated calculations and are chosen to insure a smooth and rapid (exponential-like) convergence pattern with increasing n. For example, the keyword label aug-cc-pVDZ denotes a valence double-zeta set with polarization and diffuse functions on all atoms (approximately equivalent to the 6-311++G set), whereas aug-cc-pVQZ is the corresponding quadruple-zeta basis which includes (3d2flg,2pld) polarization sets. 

As for the difference of about 0.4 kcal/mol between the old-style and new-style SCF extrapolations in Wlh and W1 theories, comparison with the W2h SCF limits clearly suggests the new-style extrapolation to be the more reliable one. (The two extrapolations yield basically the same result in W2h.) This should not be seen as an indication that the Eoo + A/L5 formula is somehow better founded theoretically, but rather as an example of why reliance on (aug-)cc-pVDZ data should be avoided if at all possible. Users who prefer the geometric extrapolation for the SCF component could consider carrying out a direct SCF calculation in the extra large (i.e. V5Z) basis set and applying the Eoo + A/BL extrapolation to the medium , large , and extra large SCF data. 

Prior to stretching C-S bond, we optimized the geometry of the anionic Me-S-Me molecule and parent neutral molecule at the unrestricted second-order Mpller-Plesset (UMP2) perturbation level of theory (in order to take into account the effect of electron correlation) with aug-cc-pVDZ basis sets [9]. We also... 

The basis sets have been taken according to the reference calculations. We have used Dunning s aug-cc-pVDZ [60, 61] and a 5s4p2d basis set augmented with two sets of diffuse s and p centered at the mass centroid of the molecule. Further details about this basis set can be obtained from reference [57]. 

All of the calculations have been performed at the experimental equilibrium distance R = 1.128 A, in order to enable a proper comparison with the EOM-CCSD reference. In so far as there are neither largely interacting excited states nor special reasons for expecting a breakdown of the Born Oppenheimer approximation, great changes in the MAE are not expected if one takes the (SC) SDCI ground state equilibrium value for Re which is Re = 1.140 A (very close to the CCSD value, as expected Cfr. table 1). We have performed a separate calculation of the whole set of VEE with the aug-cc-pVDZ basis set at the Rg distance, in any case. The results have not been included in table II for the sake of clarity, but the total MAE values where 2.34 eV for the MR-SDCI and 0.17 eV for (SC)2mR-SDCI. 

Table Spectroscopic datcf and Excitation Energies of the ground, a H and A n states of CO calculated with the aug-cc-pVDZ basis set...

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