DOI: 10.1039/d6cp00635c ISSN: 1463-9076
SLn-xTB: a new accurate extended tight-binding approach for exploring lanthanide solution chemistry
Yang-Yang Zhang, Yu Cheng, Shu-Wen Zhang, Xin-Yu DaiIn this work, we develop the SLn-xTB approach, which is a new extended tight-binding method tailored for lanthanide solution chemistry, and GALSC, a genetic algorithm package for parameter optimization.