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

UR - http://www.scopus.com/inward/record.url?scp=84891013487&partnerID=8YFLogxK

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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 -