Table 1 Calculations on HF with DZ+P basis. The total energies are reported as -(E + 99) hartree. Dimension should be understood as number of determinants (number of spin-adapted configurations in italics). NPE (non-parallelity error) is the difference between the maximal and minimal deviation from FCI |

Cometta-Morini, Ha and Oth " have investigated the vibrational spectra of cyclopropyl and allyl radicals using DZ + P basis sets at the UHF and UMP2 level. Calculated harmonic [Pg.122]

Liskow602 et al. carried out SCF and Cl calculations, using their first-order wave-function technique, with an essentially DZ + P basis set. The computed values of [Pg.141]

Theoretical work on the low-lying excited states has been confined to rather small calculations in the past,418>417 but a recent very detailed study using a GTO DZ + P basis set has appeared.418 [Pg.131]

In the seventies and eighties, ab initio calculations on potentially homoaromatic molecules were preferentially carried out with the Hartree-Fock (HF) method using minimal or double-zeta (DZ) basis sets. However, neither HF nor small basis sets are appropriate to describe a homoaromatic system. In the case of cyclopropyl homoconjugation, the use of a DZ + P basis set is mandatory since polarization (P) functions are needed to describe the bond arrangements of a three-membered ring. [Pg.391]

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