Full CI Extrapolation: Application to H2O with a Double Zeta Basis Set
نویسندگان
چکیده
منابع مشابه
A comparison of polarized double-zeta basis sets and natural orbitals for full configuration interaction benchmarks
We compare several standard polarized double-zeta basis sets for use in full configuration interaction benchmark computations. The 6-31G**, DZP, cc-pVDZ, and Widmark–Malmqvist– Roos atomic natural orbital ~ANO! basis sets are assessed on the basis of their ability to provide accurate full configuration interaction spectroscopic constants for several small molecules. Even though highly correlate...
متن کاملa new type-ii fuzzy logic based controller for non-linear dynamical systems with application to 3-psp parallel robot
abstract type-ii fuzzy logic has shown its superiority over traditional fuzzy logic when dealing with uncertainty. type-ii fuzzy logic controllers are however newer and more promising approaches that have been recently applied to various fields due to their significant contribution especially when the noise (as an important instance of uncertainty) emerges. during the design of type- i fuz...
15 صفحه اولExtrapolation of electron correlation energies to finite and complete basis set targets.
The electron correlation energy of two-electron atoms is known to converge asymptotically as approximately (L+1)(-3) to the complete basis set limit, where L is the maximum angular momentum quantum number included in the basis set. Numerical evidence has established a similar asymptotic convergence approximately X(-3) with the cardinal number X of correlation-consistent basis sets cc-pVXZ for c...
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 کاملA set-covering formulation for a drayage problem with single and double container loads
This paper addresses a drayage problem, which is motivated by the case study of a real carrier. Its trucks carry one or two containers from a port to importers and from exporters to the port. Since up to four customers can be served in each route, we propose a set-covering formulation for this problem where all possible routes are enumerated. This model can be efficiently solved to optimality b...
متن کاملذخیره 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: Australian Journal of Physics
سال: 1986
ISSN: 0004-9506
DOI: 10.1071/ph860711