Basis set consistent revision of the S22 test set of noncovalent interaction energies
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...
متن کاملAccurate Prediction of Noncovalent Interaction Energies with the Effective Fragment Potential Method: Comparison of Energy Components to Symmetry-Adapted Perturbation Theory for the S22 Test Set.
Noncovalent interactions play an important role in the stabilization of biological molecules. The effective fragment potential (EFP) is a computationally inexpensive ab initio-based method for modeling intermolecular interactions in noncovalently bound systems. The accuracy of EFP is benchmarked against the S22 and S66 data sets for noncovalent interactions [Jurečka, P.; Šponer, J.; Černý, J.; ...
متن کاملExtrapolation to the Complete Basis Set Limit for Binding Energies of Noncovalent Interactions
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,...
متن کاملNew accurate reference energies for the G2/97 test set.
A recently proposed computational protocol is employed to obtain highly accurate atomization energies for the full G2/97 test set, which consists of 148 diverse molecules. This computational protocol is based on the explicitly correlated coupled-cluster method with iterative single and double excitations as well as perturbative triple excitations, using quadruple-ζ basis sets. Corrections for h...
متن کاملinvestigating the interaction of language knowledge and strategic competence in the performance of efl learners on reading-to-write and writing-only test tasks
این مطالعه به دو روش کمی و کیفی و با هدف بررسی استراتژی های فراشناختی فراگیران زبان انگلیسی به عنوان زبان خارجی در دو آزمون نوشتن و نوشتن ترکیبی انجام پذیرفت. در بخش کمی برای سنجش میزان استراتژی های فراشناختی از یک پرسشنامه که بر اساس مدل بکمن و پالمر (1996) ساخته شده بود استفاده شد. پایایی و روایی سازه ی پرسشنامه هنگام مطالعه ی پایلوت و روایی محتوای آن با جمع آوری نظرات نُه متخصص در رشته سنجیده...
ذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2010
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3378024