标题: 文章基组与EMSL不一致 [打印本页] 作者Author: chenxl13 时间: 2023-12-20 15:14 标题: 文章基组与EMSL不一致 一篇文章中对Rb原子使用的是def2-QZVPP基组，引号里面是原文“ECP28MWB (hereafter abbreviated MWB) was used along with the corresponding sp functions augmented by spdf functions from the def2-QZVPP basis set (shortened defQZ). The final number of contracted functions in the basis is [12s9p4d3f]”。但是我在EMS基组库里面找到Rb原子的def2-QZVPP是(8s,8p,5d,3f) -> [7s,5p,4d,3f]。请问怎么理解引文基组的表示。作者Author: sobereva 时间: 2023-12-21 03:32
直接用def2-QZVPP就完了，别管这文献怎么写作者Author: chenxl13 时间: 2023-12-21 07:54