C–H⋯O H-bonded complexes: How does basis set superposition error change their potential-energy surfaces?
نویسندگان
چکیده
منابع مشابه
C – H ̄ O H - bonded complexes : How does basis set superposition error change their potential - energy surfaces ?
Geometries, vibrational frequencies, and interaction energies of the CNH ̄O3 and HCCH ̄O3 complexes are calculated in a counterpoise-corrected ~CP-corrected! potential-energy surface ~PES! that corrects for the basis set superposition error ~BSSE!. Ab initio calculations are performed at the Hartree–Fock ~HF! and second-order Mo”ller–Plesset ~MP2! levels, using the 6-31G(d ,p) and D9511(d ,p) bas...
متن کاملHow does basis set superposition error change the potential surfaces for hydrogen - bonded dimers ?
We describe a simple method to automate the geometric optimization of molecular orbital calculations of supermolecules on potential surfaces that are corrected for basis set superposition error using the counterpoise ~CP! method. This method is applied to the H-bonding complexes HF/HCN, HF/H2O, and HCCH/H2O using the 6-31G~d,p! and D9511~d,p! basis sets at both the Hartree–Fock and second-order...
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 کاملBasis set superposition error - counterpoise corrected potential energy surfaces . Application to hydrogen peroxide ̄ X „ X 5 F
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 کاملEffect of basis set superposition error on the electron density of molecular complexes
The Chemical Hamiltonian Approach ~CHA! versions of the Roothaan and Kohn–Sham equations, labeled CHA/F and CHA/DFT, respectively, have been used to obtain the basis set superposition error ~BSSE!-corrected first-order electron density of the hydrogen fluoride dimer with several basis sets. We have analyzed the effect of BSSE in terms of the electronic relaxation, i.e., the redistribution of th...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2000
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1290010