The correlated electronic wave-function theory developed by S. Obara w Ž .x and K. Hirao Bull. Chem. Soc. Jpn. 66, 3300 1993 , as applied to two-electron molecular systems, is generalized to many-center many-electron problems. The exact formulas for effective Hamiltonian operators are given. The rul
✦ LIBER ✦
Correlated wave function theory of metal surfaces
✍ Scribed by Chia-Wei Woo; Xin Sun; Tiecheng Li
- Publisher
- Elsevier Science
- Year
- 1981
- Weight
- 160 KB
- Volume
- 108
- Category
- Article
- ISSN
- 0378-4363
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## Abstract The electronic absorption spectra of a range of copper and zinc complexes have been simulated by using time‐dependent density functional theory (TD‐DFT) calculations implemented in Gaussian03. In total, 41 exchange‐correlation (XC) functionals including first‐, second‐, and third‐genera