TY  - JOUR
A1  - Boese, Adrian Daniel
T1  - Basis set limit coupled-cluster studies of hydrogen-bonded systems
JF  - Molecular physics
N2  - As hydrogen-bonded systems are of utmost importance in especially biological and chemical systems, a new set of highly accurate reference dissociation energies, denoted HB49, is devised. For the molecules in this set, the basis set convergence of post-Hartree-Fock methods, including F12 methods, is investigated. Using combined Moller-Plesset perturbation theory (MP2) and CCSD(T) approaches for energies and MP2 and QCISD(T) for gradients, we achieve CCSD(T) accuracy, which has been determined before to yield an accuracy of 0.2 kJ/mol for a subset of HB49. Both conventional extrapolation techniques and F12 techniques are competitive with each other. By using MP2+Delta CCSD(T), a rather fast basis set convergence is obtained when both basis sets are carefully chosen.
KW  - coupled-cluster
KW  - hydrogen bonds
KW  - ab initio
KW  - F12 methods
Y1  - 2015
U6  - https://doi.org/10.1080/00268976.2014.1001806
SN  - 0026-8976
SN  - 1362-3028
VL  - 113
IS  - 13-14
SP  - 1618
EP  - 1629
PB  - Routledge, Taylor & Francis Group
CY  - Abingdon
ER  -