| 17461608 |
Neiss C, Hattig C: Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD (R12) model. J Chem Phys. 2007 Apr 21;126(15):154101.
As first applications the authors computed the electronic polarizabilities and second hyperpolarizabilities of BH, N (2), and formaldehyde and show that the improvement in the one-electron basis set convergence known from the R12 method for ground state energies is retained for higher-order optical properties. |
8(0,0,1,3) |
Details |