Search results for "Polarizability tensor"

Dipolar NLO-phores with large off-diagonal components of the second-order polarizability tensor

1997

Can aromaticity be connected with molecular polarizability? A theoretical study of benzene isomers and five-membered heterocyclic molecules

2004

Extended calculations of molecular electric dipole polarizability tensor, at Hartree-Fock and correlated level of accuracy (MP2, CCS, CC2, CCSD, and CCSD(T)) have been carried out to investigate whether aromaticity could be related to the electric dipole polarizability of planar ring systems. The calculations prove the exaltation of the average property of conjugated molecules, which is possibly due to their easily polarizable π-electron cloud. On the other hand, theoretical out-of-plane polarizability components are smaller in benzene than in any other C$_6$H$_6$ isomer. The aromatic stabilization energies of monosubstituted five-membered conjugated cyclic molecules increase in the same di…

Communication: The pole structure of the dynamical polarizability tensor in equation-of-motion coupled-cluster theory.

2018

In this letter, we investigate the pole structure of dynamical polarizabilities computed within the equation-of-motion coupled-cluster (EOM-CC) theory. We show, both theoretically and numerically, that approximate EOM-CC schemes such as, for example, the EOM-CC singles and doubles model exhibit an incorrect pole structure in which the poles that reflect the excitations from the target state (i.e., the EOM-CC state) are supplemented by artificial poles due to excitations from the CC reference state. These artificial poles can be avoided by skipping the amplitude response and reverting to a sum-over-states formulation. While numerical results are generally in favor of such a solution, its maj…