你好，如果用五重态为参考，利用spin-flip计算开壳层单重态，是否只能用Q-chem或者GAMESS完成，另外wb97xd泛函能用spin-flip来优化吗。
我用Gaussian计算，计算两个三重态为基态分子的反应路径，我计算了五重态，三重态和单重态，其中单重态采用“guess=mix”，得到闭壳层单重态。收到一条审稿意见：
The authors should do broken-symmetry DFT, starting with the quintet as a reference, to ensure that the singlet they are describing is the open-shell singlet, that is two AFM-coupled triplets. This will also enable them to compute the J coupling between two molecules.