Semiempirical hybrid density functional with perturbative second-order correlation
β Scribed by Grimme, Stefan
- Book ID
- 111654107
- Publisher
- American Institute of Physics
- Year
- 2006
- Tongue
- English
- Weight
- 399 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0021-9606
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π SIMILAR VOLUMES
Second-order Perrurb3tion theory is used fo calculate spherhi ixmnonic coefficients oi the rtn@nr pair correlation functiong(rwIw~) for a Iiquid in \ihich the molecules inreracr xxith ;\ pair porsnrial that is. the sum ot LennardJones and qwdrupotc-qu;ldrupoIr parts\_ The r&or) is cumpsred with both
The high-order perturbative density functional theory (DFT) for a nonuniform hard-sphere fluid (S. Zhou and E. Ruckenstein, Phys. Rev. E, 61, 2704, (2000)) was truncated at the third order and reformulated to be adapted for nonuniform non-hard-sphere interaction potential fluids. The only required i
## Abstract Formulas are presented for the evaluation of the secondβorder reduced density matrix for correlated wave functions, including wave functions constructed from pairwise nonorthogonal orbitals. Numerical results are provided for the correlation holes and conditional nuclear spin densities