The Ahlrichs (2df,2pd)(for Ag atom) polarization functions from TurboMole基组库里的基组与https://bse.pnl.gov/bse/portal的是否一样？
The segmented all-electron relativistically recontracted (SARC) version of the def2-TZVPP basis set was used.The Ahlrichs (2df,2pd) polarization functions were obtained from the TurboMole basis set
library at ftp.chemie.uni-karlsruhe.de/pub/basen and were used on the metal atoms, while the
def2-SVP basis set13 was used on the rest of the atoms.
老师打扰了。本文里计算了一系列团簇的电离势和电离能随尺寸的变化。所有的计算都是MS中dmol3模块中进行而且里面没有自旋耦合和自旋极化选项的选项，而高斯这个软件里有。一下为外审专家的意见，请问我怎么回复好呢？ 1. I think that the authors do not include spin-orbit couplings in the calculations, although for Pb this may be a not very accurate approximation. Please rationalize this decision
and discuss what consequences this has for the accuracy of the calculated IP and EA values. 2. Similarly, do the authors include spin polarization? If not, why not? And then again, which consequences has this on the calculated IP and EA values? Discuss in manuscript.谢谢！