Neiß C (2007)
Publication Type: Journal article, Original article
Publication year: 2007
Original Authors: Neiss C., Hattig C.
Publisher: American Institute of Physics (AIP)
Book Volume: 126
Article Number: 154101
Journal Issue: 15
DOI: 10.1063/1.2716662
Response theory up to infinite order is combined with the explicitly correlated coupled-cluster singles and doubles model including linear-r corrections, CCSD(R12). The additional terms introduced by the linear-r contributions, not present in the conventional CCSD calculation, are derived and discussed with respect to the extra costs required for their evaluation. An implementation is presented up to the cubic response function for one-electron perturbations, i.e., up to frequency-dependent second hyperpolarizabilities. As first applications the authors computed the electronic polarizabilities and second hyperpolarizabilities of BH, N, 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. Frequency-dependent results are presented for the second hyperpolarizability of N. © 2007 American Institute of Physics.
APA:
Neiß, C. (2007). Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model. Journal of Chemical Physics, 126(15). https://doi.org/10.1063/1.2716662
MLA:
Neiß, Christian. "Frequency-dependent nonlinear optical properties with explicitly correlated coupled-cluster response theory using the CCSD(R12) model." Journal of Chemical Physics 126.15 (2007).
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