Hartree–Fock static longitudinal (hyper)polarizability of polyyne
✍ Scribed by Toto, Joseph L.; Toto, Teressa Tangredi; de Melo, Celso P.; Kirtman, Bernard; Robins, K.
- Book ID
- 115509248
- Publisher
- American Institute of Physics
- Year
- 1996
- Tongue
- English
- Weight
- 329 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0021-9606
- DOI
- 10.1063/1.471547
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📜 SIMILAR VOLUMES
Ab initio calculations, including the electron correlation effects via the Ž . Møller᎐Plesset partitioning, of the static longitudinal polarizability ␣ , first and second L Ž . hyperpolarizabilities  and ␥ of small push-pull molecules have been carried out L L U Ž with the 6-31G and 6-31G basis se
A "direct" scheme to compute Fock matrices in the timedependent Hartree-Fock-Roothaan method is presented. Applicability of the method to compute frequency-dependent (hyper)polarizabilities of large organic molecules on low-end workstations is illustrated by considering three model systems, hexapent