TY - JOUR
T1 - Calculation of electronic excitations using wave-function in wave-function frozen-density embedding
AU - Hoefener, S.
AU - Visscher, L.
PY - 2012
Y1 - 2012
N2 - Recently, a general framework suitable for general frozen-density embedding (FDE) methods was published [S. Höfener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012)]10.1063/1.3675845. In the present article, we report the fragmentation of a supermolecule while treating all subsystems with coupled-cluster theory and the interaction of the subsystems with density-functional theory. This variant is denoted wave-function theory in wave-function theory FDE, or coupled-cluster theory in coupled-cluster theory FDE. Main target of this approach is not the embedding of a single molecule in large solvation shells, but rather the possibility to divide a complex system consisting of several molecules when all subsystems are to be treated with, e.g., coupled-cluster methods to provide a balanced and unbiased description. We present numerical results for hydrogen-bonded complexes which exhibit rather strong interactions. Cases with weakly interacting subsystems are expected to exhibit even higher accuracy. This facilitates the study of properties of larger complexes such as DNA base pairs with coupled-cluster methods. © 2012 American Institute of Physics.
AB - Recently, a general framework suitable for general frozen-density embedding (FDE) methods was published [S. Höfener, A. S. P. Gomes, and L. Visscher, J. Chem. Phys. 136, 044104 (2012)]10.1063/1.3675845. In the present article, we report the fragmentation of a supermolecule while treating all subsystems with coupled-cluster theory and the interaction of the subsystems with density-functional theory. This variant is denoted wave-function theory in wave-function theory FDE, or coupled-cluster theory in coupled-cluster theory FDE. Main target of this approach is not the embedding of a single molecule in large solvation shells, but rather the possibility to divide a complex system consisting of several molecules when all subsystems are to be treated with, e.g., coupled-cluster methods to provide a balanced and unbiased description. We present numerical results for hydrogen-bonded complexes which exhibit rather strong interactions. Cases with weakly interacting subsystems are expected to exhibit even higher accuracy. This facilitates the study of properties of larger complexes such as DNA base pairs with coupled-cluster methods. © 2012 American Institute of Physics.
U2 - 10.1063/1.4767981
DO - 10.1063/1.4767981
M3 - Article
SN - 0021-9606
VL - 137
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 20
M1 - 204120
ER -