[交流] 【求助】请教一个DFT的说法

来源JPCA2006(110)13089-13098
这篇文章中的计算方法的细节
All calculations were carried out using the Amsterdam density functional (ADF) program package ADF2005.01.33-36 The STO basis set employed is the standard ADF-TZP, which is triple-ζ for valence orbitals plus one polarization function. To obtain accurate results, the valence set on the lanthanides included subvalence 5s and 5p shells. For N, C, and O, 2s and 2p were considered as valence shells. The other shells of lower energy, i.e., [Kr]4d10 for Yb/Ce and [He] for N/C/O, were described as core and kept frozen according to the frozen-core approximation. Among the various exchange-correlation potentials available, the density-parametrization form of Vosko, Wilk, and Nusair (VWN) plus Becke’s gradient correction for exchange (B) and Perdew’s gradient correction for correlation (P) were employed. It has been shown that the combined VWN-B-P functional can give accurate bonding energies for both main group40 and transition metal41 systems. Relativistic corrections of the valence electrons were calculated by the quasi-relativistic (QR) method. (The relativistic corrections of atomic cores are taken into account at the Dirac-Fock level.) In this scalar (onecomponent) approach, spin-orbit (SO) coupling is not taken into account. Because SO effects are mainly atomic in nature, they are not expected to have significant influence on molecular properties except metal-ligand binding energies. Calculations on open-shell systems were performed using the spinunrestricted method.
来源JPCA2006(110)13089-13098