Fraction of HF exchange in B3LYP, LC, and CAM-B3LYP functionals as a function of distance between interacting distributions.
Alkene polarizabilities per carbon atom as a function of chain length. CAM-B3LYP gets the trend right even without 100% exchange in the long-range limit, while LDA fails to estimate even the order of magnitude.
CAM-B3LYP energies of excited states in the ethylene-tetrafluoroethylene complex as a function of the distance between molecules, computed with cc-pVTZ basis set. Intramolecule excitations are distance independent (solid lines), while charge-transfer excitations depend on this distance (line marked with circles).
Molecular structure of highly two-photon active AF240 molecule.
Orientationally averaged results for PNA molecule, linear polarization, and aug-cc-pVDZ basis set.
Orientationally averaged two-photon absorption cross sections for three lowest excited states of PNA: functional comparison. basis set. Excitation energy is given in eV, the cross section —in a.u., and is in .
Orientationally averaged two-photon absorption cross sections for NATSB molecule. For ordinary CAM-B3LYP, the long-range interactions are accounted with fraction. is the cross section in a.u. while is specified in .
Excitation energies of AF240 molecule. The basis set was used in all excitation energy calculations.
Predicted approximate solvent first excited-state energy shifts for AF240 molecule. Data computed for basis set. Parameters , , and are described in the text.
Orientationally averaged two-photon absorption cross sections for various geometries and functionals. basis set was used in all cases for property calculation.
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