New development in RECEP rapid estimation of correlation / energy from partial charges method
نویسندگان
چکیده
We analyze the feasibility of extremely rapid estimation of correlation energy from the HF-SCF charge distribution in w Ž . x closed-shell molecules. In Kristyan’s previous work Chem. Phys. 224 1997 33-51 a simple linear relationship using atomic correlations was developed in order to calculate correlation energy of molecules. This method has been further refined in this Letter. The proposed method is analyzed for 18 molecules and ions and the new results are compared to the B3LYP, CCSD and G2 results. q 1999 Elsevier Science B.V. All rights reserved.
منابع مشابه
Reproducing Gaussian-3 Total Energy Using Fitted Atomic Correlation Parameters for the Rapid Estimation of Correlation Energy from Partial Charges Method and Hartree-Fock Results
Gaussian-3 total energies has been approximated using single-point Hartree-Fock-self-consistent field (HFSCF) total energies plus the correlation energy corrections calculated from the HF-SCF partial atomic charges according to the rapid estimation of correlation energy from partial charges (RECEP) method (Chem. Phys. Lett. 1999, 307, 469). Sixty-five closed-shell neutral molecules (composed of...
متن کاملFitting atomic correlation parameters for RECEP (rapid estimation of correlation energy from partial charges) method to estimate molecular correlation energies within chemical accuracy
The accuracy of the RECEP method [Chem Phys 1997, 224, 33 and Chem Phys Lett 1999, 307, 469] has been increased considerably by the use of fitted atomic correlation parameters. This method allows an extremely rapid, practically prompt calculation of the correlation energy of molecules after an HF-SCF calculation. The G2 level correlation energy and HF-SCF charge distribution of 41 closed-shell ...
متن کاملenergy using the small 6-31G�d) basis set
Gaussian-3 ground-state total electronic energies have been approximated using single point 6-31G(d) basis set Harteee±Fock self-consistent-®eld (HF-SCF) total energies and partial charges based on our earlier rapid estimation of correlation energy from partial charges method. Sixty-®ve closed-shell neutral molecules (composed of H, C, N, O, and F atoms) of the G2/97 thermochemistry database we...
متن کاملOrganizing atomic partial charges into a database
A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...
متن کاملTheoretical Study of the Correlation between 14N NQCC and Its Partial Atomic Charge in Amino Derivatives of Adamantane
The electronic structures and the electrostatic potential of some amino derivatives of adamantane have been studied using the density functional theory. The partial atomic charges and nuclear quadrupole coupling constants (NQCC) of 14N nucleus of the considered molecules have been reported. The partial atomic charges are calculated with two methods for 14N nucleus: Mulliken charges and natural ...
متن کامل