Electronic Spectra from TDDFT and Machine Learning in Chemical Space

no code implementations • 8 Apr 2015 • Raghunathan Ramakrishnan, Mia Hartmann, Enrico Tapavicza, O. Anatole von Lilienfeld

For a training set of 10 thousand molecules, CC2 excitation energies can be reproduced to within $\pm$0. 1 eV for the remaining molecules.

Chemical Physics