Dunning’s correlation-consistent basis set

Rappe, Smedley and Goddard (1981) Stevens, Basch and Krauss (1984) Used for ECP (effective core potentitil) calculations Dunning s correlation consistent basis sets (double, triple, quadmple, quintuple and sextuple zeta respectively). Used for correlation ctilculations Woon and Dunning (1993)... 

Dunning s correlation consistent basis sets cc-pVAZ [27] augmented with diffuse functions [28] were used in the calculations. We considered cardinal numbers X—D, T, Q, 5, 6 and single (s), double (d), triple (t), and quadruple (q) augmentations. The orbitals were not allowed to relax in the coupled cluster response calculations. 

Recently, Hobza has reviewed various theoretical methods used to predict the stabilization energies of extended H-bonding systems [150, 182], The capability of resolution of identity (RI) MP2 method has been assessed with Dunning s correlation consistent basis sets. The need for BSSE corrections for geometries, vibrational frequencies, and other properties of extended H-bonded systems has been stressed. The failure of DFT-based methods to describe the dispersion energy component in the prediction of H-bonding of extended aromatic systems has also been illustrated [182]. 

Comment on Dunning s correlation consistent basis sets , T. Hashimoto, K. Hirao, and H. Tatewaki, Chem. Phys. Lett.y 1995, 190, 243. 

For the related [CpIr(PH3)(CH3)]+ system, four basis sets were used. Basis set one (BS1) is the same as the ones described above for Ir and P, but the C and H are described as D95. Basis set two (BS2) is the Stuttgart relativistic, small core ECP basis set (49) augmented with a polarization function for Ir, and Dunning s correlation consistent double-zeta basis set with polarization function (50) for P, C and H. Basis set three (BS3) is the same as BS1 except the d-orbital of Ir was described by further splitting into triple-zeta (111) from a previous double-zeta (21) description and augmented with a f-polarization function (51). Basis set four (BS4) is the same as BS2 for Ir, P, and most of the C and H, but the C and H atoms involved in the oxidative addition were described with Dunning s correlation consistent triple-zeta basis set with polarization. 

From the broad spectrum of atomic orbital basis sets, one type can be strongly recommended. It is the basis set library of Dunning and coworkers [5], the correlation consistent polarized valence XZ (cc-pVXZ, X = D, T, Q,. . . ) basis sets. Dunning s augmented sets of correlation consistent basis sets (aug-cc-... 

The first set of calculations (Figure 2.1) was done using Dunning s contracted correlation-consistent basis set of double-zeta quality augmented with a set of diffuse functions, aug-cc-pVDZ (10s5p2d) [4s3p2d]. Each PEC was obtained from 30-35 calculated points. 

We next carried out calculations with a larger basis set and active space to compare the calculated and experimental results. The splitting with Dunning s correlation consistent polarized valence triple zeta (cc-pVTZ) basis set is 10.1 kcal/mol, which is in good agreement with the experimental value of 9.4 kcal/mol [33]. In the calculations with CAS[6e,6o], even the reference CASSCF gives good results 12.8 (DZP) and 10.5 (cc-pVTZ) kcal/mol. The deviation from the full Cl and experimental values are only 0.8 and... 

The DFT calculations were done with the deMon code [42] on a Cray C94. The set of auxihary basis functions is (3,4 3,4) for Pd and (4,4 4,4) for C and O [43], The orbital basis sets are Dunning s correlation-consistent Valence Triple-Zeta basis sets (cc-pVTZ) on C and O, and (2211/2111/121) for Pd [44], where only s-, p- and (six components) d-type functions were retained. The Pd atoms are treated as -i-16 electron atoms, using a... 

The X A and A A NO2 and the 1 NOj surfaces were computed using the algorithms of Werner and Knowles [214, 470] as incorporated in the Molpro quantum chemistry package [471, 472] as points on a dense grid over the bond lengths 1.7 < r2 bond angle 70 < / < 180°, with Dunning s correlation consistent polarized triple (cc-pVTZ) basis set [121] at full-valence CASSCF level of theory. 

Table 4 The TDHF Transition Dipole Moments (in Debye) for the l A Transition (n n excited state) in Acetaldehyde Calculated with Dunning s Correlation Consistent cc-VXZ Basis Sets" PA"...

Excitation energies were calculated with the equation of motion coupled cluster theory with single and double excitations (EOM-CCSD) [87] and the Dunning s correlation-consistent d-aug-cc-pVDZ and aug-cc-pVTZ basis-sets [88]. 

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