vasp可以计算分子轨道吗

17631986218

  以下是审稿人给的审稿意见，本人没有学习过相关的内容，有没有大佬可以说明一下我应该做什么呢，万分感谢！
  As transition metals with empty d-orbitals can promote nitrogen reduction reaction (NRR), along with hydrogen evolution reaction. However, for MXene or Transition Metal Complexes, the non-metallic constituent can suppress HER, and promote NRR which plays a vital role in C-N coupling reaction. The authors can discuss about the role of nonmetal in MXene to suppress HER, and for the transition metals to initiate the "acceptor-donor" mechanism with molecule orbital (MO) diagram for NRR, for the adequate explanation of the following aspects the authors can cite the following references:

logzzz

vaspmo，可以搜一下这个。

sobereva

没有哪个基于KS-DFT的第一性原理原理程序算不了分子轨道（对晶体来说是晶体轨道），若这都没法算DFT计算根本没法做