On the triplet instability in semiempirical RPA calculations of conjugated hydrocarbons
✍ Scribed by B. Guha Niyogi; A. B. Sannigrahi
- Publisher
- John Wiley and Sons
- Year
- 1978
- Tongue
- English
- Weight
- 159 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0020-7608
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## Abstract Singlet‐singlet transition energies, oscillator strengths, triplet energy levels, and the ground state correlation energy of a number of conjugated hydrocarbons have been calculated by the simple random‐phase approximation (RPA) within the framework of the Pariser‐Parr‐Pople (PPP) model
Energies obtained by configuration interaction calculations including all double excitations with regard to the Hartree-Fock reference determinant can empirically be corrected to size consistency using either the Langhoff-Davidson (LD) formula or a formula suggested by Pople, Seeger, and Krishnan (P