At MP2/ECP (TZ basis set augmented with a double set of polarization functions for the valence electrons) from Reference 45. [Pg.25]

Throughout this chapter, unless specified otherwise, STO valence basis sets of triple-C (TZ) quality were used for the actinides Th-Am (54), while valence basis sets used for C and H were of the quality of double-, with 3

A double-zeta (DZ) basis set is obtained by replacing each STO of a minimal basis set by two STOs that differ in their orbital exponents ((zeta). (Recall that a single STO is not an accurate representation of an AO use of two STOs gives substantial improvement.) For example, for QHa a double-zeta set consists of two Is STOs on each H, two Is STOs, two 2s STOs, two 2p two 2py, and two 2p STOs on each carbon, for a total of 24 basis functions this is a (4s /2s) basis set. (Recall that we did a double-zeta SCF calculation on He in Section 13.16.) Since each basis function Xr in < i = 2, CriXr has its own independently determined variational coefficient c , the number of variational parameters in a double-zeta-basis-set wave function is twice that in a minimal-basis-set wave function. A triple-zeta (TZ) basis set replaces each STO of a minimal basis set by three STOs that differ in their orbital exponents. [Pg.488]

WsOig]"-, [WjOigf- and [WsOig]"- UV-Vis Several DFT methods/ DZ and TZ basis sets COSMO 88... [Pg.237]

See also in sourсe #XX -- [ Pg.170 ]

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