TY - JOUR
T1 - Accurate non-covalent interactions with basis-set corrections from interference-corrected perturbation theory
T2 - Comparison with the S22B database
AU - Vogiatzis, Konstantinos D.
AU - Klopper, Wim
PY - 2013/7/3
Y1 - 2013/7/3
N2 - Non-covalent interactions can usually be described accurately at the coupled-cluster level of theory using single, double and triple excitations, the latter within a perturbation-theory framework. However, since the computations with the corresponding coupled-cluster model, CCSD(T), are computationally very demanding, they can often not be carried out in large enough basis sets. This leads to a basis-set truncation error. To correct this error, a basis-set correction can be computed at the level of second-order Møller-Plesset (MP2) perturbation theory in the limit of a complete basis set, but such a correction tends to overestimate the magnitude of the basis-set truncation error. In the present work, we suggest to damp the basis-set correction obtained at the complete-basis-set MP2 level using interference factors for individual occupied orbital pairs. The approach is applied to the non-covalent interactions of the S22B database, where the interference correction turns out to be very small.
AB - Non-covalent interactions can usually be described accurately at the coupled-cluster level of theory using single, double and triple excitations, the latter within a perturbation-theory framework. However, since the computations with the corresponding coupled-cluster model, CCSD(T), are computationally very demanding, they can often not be carried out in large enough basis sets. This leads to a basis-set truncation error. To correct this error, a basis-set correction can be computed at the level of second-order Møller-Plesset (MP2) perturbation theory in the limit of a complete basis set, but such a correction tends to overestimate the magnitude of the basis-set truncation error. In the present work, we suggest to damp the basis-set correction obtained at the complete-basis-set MP2 level using interference factors for individual occupied orbital pairs. The approach is applied to the non-covalent interactions of the S22B database, where the interference correction turns out to be very small.
KW - Coupled-cluster theory
KW - Explicit correlation
KW - Interference factors
KW - Non-covalent interactions
KW - S22 test set
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U2 - 10.1080/00268976.2013.805888
DO - 10.1080/00268976.2013.805888
M3 - Article
AN - SCOPUS:84891013487
VL - 111
SP - 2299
EP - 2305
JO - Molecular Physics
JF - Molecular Physics
SN - 0026-8976
IS - 14-15
ER -