The theory for the calculation of the static polarisability (Y and hyperpolarisahility fi using density functional theory is presented. In particular the computational implementation of the coupled-perturbed Kohn-Sham equations is discussed. Calculations on CH20 and CHsCN are reported using large b
β¦ LIBER β¦
Density functional calculations of the hyperpolarisabilities of small molecules
β Scribed by Aron J. Cohen; Nicholas C. Handy; David J. Tozer
- Book ID
- 108312836
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 135 KB
- Volume
- 303
- Category
- Article
- ISSN
- 0009-2614
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Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used