Multireference exciplex binding energies: Basis set convergence and error
نویسندگان
چکیده
منابع مشابه
Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies.
We investigated the basis set convergence of high-order coupled-cluster interaction energy contributions for 21 small weakly bound complexes. By performing CCSDT(Q) calculations in at least the aug-cc-pVTZ basis set, and CCSDT calculations in at least aug-cc-pVQZ (aug-cc-pVTZ for one system), we found the convergence to be quite slow. In particular, the 6-31G*(0.25) and 6-31G**(0.25,0.15) bases...
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Basis set convergence of correlation effects on molecular atomization energies beyond the coupled cluster with singles and doubles (CCSD) approximation has been studied near the one-particle basis set limit. Quasiperturbative connected triple excitations, (T), converge more rapidly than L(-3) (where L is the highest angular momentum represented in the basis set), while higher-order connected tr...
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A means of extrapolating from double and triple-valence basis sets to a complete basis set is examined in the context of the pnicogen bonds in the BH2P···NH3 complexes, with B = CH3, H, NH2, CF3, OH, Cl, F, and NO2. Binding energies converge smoothly, and the trends for the various substituents B are unaffected by the basis set size, extrapolation, or level of inclusion of electron correlation,...
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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2018
ISSN: 0020-7608,1097-461X
DOI: 10.1002/qua.25819