2 papers
physics.chem-ph2021
Non-covalent interactions between molecular dimers (S66) in electric fields
Max Schwilk, Pál D. Mezei, Diana N. Tahchieva +1
We present a systematic study of interaction induced dipole electric properties of all molecular dimers in the S66 set, relying on CCSD(T)-F12b/aug-cc-pVDZ-F12 as reference level o…
physics.chem-ph2019
Non-covalent quantum machine learning corrections to density functionals
Pál D. Mezei, O. Anatole von Lilienfeld
We present noncovalent quantum machine learning corrections to six physically motivated density functionals with systematic errors. We demonstrate that the missing massively nonloc…