求助Gaussian计算XPS能谱步骤

挥笔朝夕

将分子化合物做完几何优化然后chk文件转化为fch文件用multiwfn做XPS图就可以了吗？我初学者有点不明白文章中的步骤，koopmans理论包是需要额外下载吗？文章中提到的计算C1s O1s XPS光谱时使用的线性校正因子是什么时候使用和如何使用的呢？

计算细节原文

The core level binding energies of both C 1s and N 1s were ob-tained from the orbital energies using the modified Koopmans theory package within Gaussian 09. The Becke three-parameter Lee-Yang-Parr (B3LYP) hybrid functional and a 6-31 1G(p,d) basis set [56] was used to perform the geometry optimization. To calculate the C 1s XPS spectra, a linear correction factor was used (BEcorrected¼ BEB3LYP(eV)*0.9698 t 19.94) [45]. We note that this estimate does not take into account the electron rearrangement,but has been found to provide a reasonable estimate for the binding energies using this simple linear correction factor. Using this linear equation, a deviation of more than 0.40 eV from the average calculated binding energy of a coronene structure (284.6 eV) was considered significant for this study [45]. Model compounds such as acridine, aminoanthracene, carbazole, and melamine have been analyzed to confirm the validity of the computational method presented here. The linear correction factor used for the C 1s spectra is not valid for the N 1s spectra. As such, for the simulation of the N1s XPS spectra, a scaling factor of 1.038, obtained from dividing the experimental value of acridine (398.8 eV) by the calculated value of acridine (384.03 eV), was multiplied to all of calculated binding energies to compensate for the difference be-tween the calculated values and experimental values [57,58].Several defects, including nitrogenated functional groups, were created on the coronene structure to evaluate the effects of various carbon bonding structures proposed to be predominant in the chars and the likely shifts associated with both the C 1s and N 1s core level binding energies [54]. We also estimated the binding energy of oxygen when bonded to nitrogen as found in nitrogen oxides, where water was used as the reference structure. Using the infor-mation obtained from the DFT-based calculations, such as the peak position, the deconvolution process of the char was realized in an in-house excel based routine to enable us better to tune the fitting parameters, such as the asymmetry factor (TS), the asymmetric tailing factor (TL), and the G-L ratio.

挥笔朝夕

好的谢谢老师，我好好学学

sobereva

挥笔朝夕 发表于 2020-9-28 13:12
几何优化时没有地方输入线性校正因子，请问怎么用呢

这和几何优化根本没有任何直接联系
如果你用我文中说的QTP17泛函，根本没必要输入什么校正因子，本来QTP17泛函的轨道能量就对koopmans定理满足得很好
仔细看
正确地认识分子的能隙(gap)、HOMO和LUMO
http://sobereva.com/543（http://bbs.keinsci.com/thread-16758-1-1.html）

挥笔朝夕

sobereva 发表于 2020-9-28 11:57
照着操作就完了，别想太多
使用Multiwfn绘制光电子谱
http://sobereva.com/478（http://bbs.keinsci.com/ ...

几何优化时没有地方输入线性校正因子，请问怎么用呢

sobereva

照着操作就完了，别想太多
使用Multiwfn绘制光电子谱
http://sobereva.com/478（http://bbs.keinsci.com/thread-13013-1-1.html）