Perturbation expansion theory corrected from basis set superposition error II. Charge transfer, pair correlationand dispersion terms
نویسندگان
چکیده
منابع مشابه
Perturbation Expansion Theory Corrected From Basis Set Superposition Error II. Charge-transfer, pair correlation and dispersion terms
The second order perturbation theory based on the locally projected molecular orbitals is developed. A few test calculations with cc-pVDZ and aug-cc-pVDZ basis sets are carried out for the dimers, (H2O)2 and (HF)2. The charge transfer terms remove the de ciency of the locally projected self-consistent eld method for molecular interaction (LP SCF MO MI), and the potential energy curves calculat...
متن کاملSecond-order Møller-Plesset perturbation theory without basis set superposition error. II. Open-shell systems.
The basis set superposition error-free second-order Møller-Plesset perturbation theory of intermolecular interactions, based on the "chemical Hamiltonian approach," which has been introduced in Part I, is applied here to open-shell systems by using a new, effective computer realization. The results of the numerical examples considered (CH(4) em leader HO, NO em leader HF) showed again the perfe...
متن کاملBasis set superposition error - counterpoise corrected potential energy surfaces . Application to hydrogen peroxide ̄ X „
Mo/ ller–Plesset ~MP2! and Becke-3-Lee-Yang-Parr ~B3LYP! calculations have been used to compare the geometrical parameters, hydrogen-bonding properties, vibrational frequencies and relative energies for several X and X hydrogen peroxide complexes. The geometries and interaction energies were corrected for the basis set superposition error ~BSSE! in all the complexes ~1–5!, using the full counte...
متن کاملComparison of some dispersion-corrected and traditional functionals with CCSD(T) and MP2 ab initio methods: dispersion, induction, and basis set superposition error.
We compare dispersion and induction interactions for noble gas dimers and for Ne, methane, and 2-butyne with HF and LiF using a variety of functionals (including some specifically parameterized to evaluate dispersion interactions) with ab initio methods including CCSD(T) and MP2. We see that inductive interactions tend to enhance dispersion and may be accompanied by charge-transfer. We show tha...
متن کاملDispersion-corrected Møller-Plesset second-order perturbation theory.
We show that the often unsatisfactory performance of Møller-Plesset second-order perturbation theory (MP2) for the dispersion interaction between closed-shell molecules can be rectified by adding a correction Delta C(n)/R(n), to its long-range behavior. The dispersion-corrected MP2 (MP2 + Delta vdW) results are in excellent agreement with the quantum chemistry "gold standard" [coupled cluster t...
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: Theoretical Chemistry Accounts
سال: 2006
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-006-0157-6