Open AccessHAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations
Author(s) -
Orestis George Ziogos,
Adam Kubas,
Zdeněk Futera,
Weiwei Xie,
Marcus Elstner,
Jochen Blumberger
Publication year - 2021
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/5.0076010
Subject(s) - density functional theory , hybrid functional , ab initio , chemistry , electronic structure , complete active space , computational chemistry , dimer , multiplicative function , molecular physics , electronic correlation , molecule , basis set , mathematics , mathematical analysis , organic chemistry
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom