再咨询一下，我用Multiwfn读取fchk文件，计算的时候提示Note: The input file does not contain wavefunction information, so the following quantities that related to electron density are evaluated based on promolecular density, which is constructed by the built-in free-state atomic densities described in Appendix 3 of Multiwfn manual，计算任务是opt freq，为什么文件里面会没有波函数。

可以参考http://sobereva.com/715以及其他相关的帖子，sob老师发过很多。