The starting point is our previously performed calculations [3] using the Huzinaga basis set [20] (9s) for Be and (4s) for H, triple-zeta contracted, supplemented by the three 2p orbitals proposed for Be by Ahlrichs and Taylor [21] with exponents equal to 1.2, 0.3 and 0.05 respectively. This initial basis set, noted I, includes one s-type bond-function the exponent of which is equal to 0.5647. Several sets of diffuse orbitals have then been added to this basis I. Their corresponding exponents were determined by downward extrapolation from the valence basis set, using the Raffenetti [22] and Ahlrichs [21] procedure. Three supplementary basis sets noted II, III and IV containing respectively one, two and three... [Pg.314]

G and Huzinaga basis sets used for K, Rb and Cs, 6-31+G and 6-31+G on C used for C3H5. 6-31+G. Number of imaginary frequencies is given in parentheses (1) a transition state (2) a second-order saddle point. [Pg.745]

Before leaving this topic, it should be mentioned that, in addition to the (Pople) basis sets discussed so far, there are others as well. The more popular ones include the Dunning-Huzinaga basis sets, correlation consistent basis sets, etc. These functions will not be described here. [Pg.144]

Modified NDDO Models 85 r 5.4.2 Dunning-Huzinaga Basis Sets 160... [Pg.3]

Dunning renormalized the Huzinaga basis functions for a Slater exponent of 1.2. which is to be compared with the common choice [Chapter 6) for molecular environments. Since we renormalize after making the orthonormal linear combination this choice does not matter. [Pg.98]

Table 5.1 The Huzinaga basis sets (45) for the calculation of the energy of the helium atom. The Slater exponent is set equal to 1.0 in any calculation. |

doubly excited configurations, 100 Douglas-Kroll transformation, 215 DREIDING force field, 40 Dummy atom, 37, 417 Dunning-Huzinaga basis sets, 160 Dynamic properties, 235 Dynamical electron correlation, 118... [Pg.220]

Using the method of least squares, we obtain the following parameters for the (9s5p) Huzinaga basis set ... [Pg.292]

Of the Dunning-Huzinaga basis sets, the [4s2 p set has been particularly popular. This double-zeta (DZ) basis set, in which there are two contracted functions for each occupied AO, represents... [Pg.295]

See also in sourсe #XX -- [ Pg.82 , Pg.87 ]

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