Informatics‐Based Energy Fitting Scheme for Correlation Energy at Complete Basis Set Limit
نویسندگان
چکیده
منابع مشابه
Potential energy surface for ground-state H2S via scaling of the external correlation, comparison with extrapolation to complete basis set limit, and use in reaction dynamics.
A global double many-body expansion potential energy surface is reported for the electronic ground state of H2S by fitting accurate ab initio energies calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set, after slightly correcting semiempirically the dynamical correlation by the double many-body expansion-scaled external correlation method. The functio...
متن کاملGeneralized uniform singlet- and triplet-pair extrapolation of the correlation energy to the one electron basis set limit.
The relationship between the triplet- and singlet-pair interaction coefficients in the uniform singlet- and triplet-pair extrapolation method recently suggested for extrapolating ab initio energies to the one-electron basis set limit is analyzed. Based on the premise that such a ratio is invariant over the configuration space of the molecule, generalizations of the method are investigated and t...
متن کاملCorrelation energy of two electrons in the high-density limit.
We consider the high-density-limit correlation energy E(c) in D > or = 2 dimensions for the (1)S ground states of three two-electron systems: helium (in which the electrons move in a Coulombic field), spherium (in which they move on the surface of a sphere), and hookium (in which they move in a quadratic potential). We find that the E(c) values are strikingly similar, depending strongly on D bu...
متن کاملA hierarchical family of global analytic Born–Oppenheimer potential energy surfaces for the H¿H2 reaction ranging in quality from double-zeta to the complete basis set limit
A hierarchical family of analytical Born–Oppenheimer potential energy surfaces has been developed for the H1H2 system. Ab initio calculations of near full configuration interaction ~FCI! quality ~converged to within '1 mEh! were performed for a set of 4067 configurations with the aug-cc-pVDZ, aug-cc-pVTZ, and aug-cc-pVQZ basis sets. The complete basis set ~CBS! limit energies were obtained usin...
متن کاملCCSD(T) complete basis set limit relative energies for low-lying water hexamer structures.
MP2 and CCSD(T) complete basis set (CBS) limit relative electronic energies (DeltaE(e)) have been determined for eight low-lying structures of the water hexamer by combining explicitly correlated MP2-R12 computations with higher-order correlation corrections from CCSD(T) calculations. Higher-order correlation effects are quite substantial and increase DeltaE(e) by at least +0.19 kcal mol(-1) an...
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: Journal of Computational Chemistry
سال: 2016
ISSN: 0192-8651,1096-987X
DOI: 10.1002/jcc.24455