Tight-binding calculations of total energies of macroscopic polar electron-core systems: Application to II–VI compounds

Accurate density-functional calculation

Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

✍ Delano P. Chong; Ching-Han Hu; Patrick Duffy 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 317 KB

A scaling procedure based on Clementi and Raimoodi's rules for atomic screening was proposed for atomic orbital basis sets in the unrestricted generalized transition state (uGTS) model of density functional calculation of core-electron binding energies (CEBEs). The exchange-correlation potential is