Basis set superposition error

The experimental data were compared with the theoretical results obtained by the quantum chemical calculations of the DFT/B3LYP method with LANL2DZ basis set. A detailed interpretation of the FT-IR spectra of the studied compounds was performed based on the total energy distribution. In order to investigate the electronic structures and the UV-Vis spectrum of complex 5, time-dependent density functional theory calculation was taken into account.

45p tudichquannguyet 29-11-2021 8 1   Download

The intermolecular pair potentials of the dimer H2-H2 were constructed from quantum mechanics using method CCSD(T) with Dunning's correlation-consistent basis sets aug-cc-pVmZ (m = 2, 3, 4); ab initio energies were extrapolated to the complete basis set limit. The interaction energies were corrected for the basis set superposition error (BSSE) with the counterpoise scheme.

6p chikychiky 11-11-2018 28 1   Download

The new 5-site ab initio intermolecular interaction potentials of dimer CO-CO were constructed from quantum mechanics using method CCSD(T) with Dunning's correlationconsistent basis sets aug-cc-pVmZ (m = 2, 3) [7]; ab initio energies were extrapolated to the complete basis set limit aug-cc-pV23Z. The ab initio intermolecular energies were corrected for the basis set superposition error (BSSE) with the counterpoise scheme [8].

5p giesumanh 07-11-2018 16 1   Download