标题: Choice of level of theory and basis set for RuHCl(CO)(PPH3)3 [打印本页] 作者Author: aitouna 时间: 2019-12-22 18:43 标题: Choice of level of theory and basis set for RuHCl(CO)(PPH3)3 Dear Professor Tian Lu,I performed an optimization on a molecule containing a transition metal RuHCl (CO) (PPH3) 3, using the wb97xd level of theory and mixed basis set (GenECp) SDDAll for the Ruthenium atom, aug-cc-pvtz for phosphorus atom, and 6 -311G ++ (d, p) for C, H and Cl atoms.
I would like to give me your opinion about my choice of the level of theory and basis set.
Sincerely,
作者Author: sobereva 时间: 2019-12-22 19:33
This is not a good combination.
First note that geometry optimization has low requirement on calculation level (see http://sobereva.com/387). Also, diffuse functions are never needed for you case, because the system is a neutral molecule rather than an anion. Only in limited cases adding diffuse functions is really important and may significantly improve the result, see http://sobereva.com/119.
A good balance between accuracy and cost is using SDD or lanl2TZ for Ru while employing 6-311G* for ligand atoms.
wB97XD can be used for transition metal complex, however usually there are better choices, such as the popular BP86-D3(BJ) and PBE0-D3(BJ), as well as the recently proposed SCAN and MN15L. This blog article is a good guidance: http://sobereva.com/272作者Author: aitouna 时间: 2019-12-22 23:23
Dear Professor Tian Lu,
Thank you very very much.