求助，sobtop进行例一SF6.mol2时，无法输出itp和top文件

非好汉

Hessian matrix is needed next, but has not been loaded
Please input path of .fch/fchk file of "freq" task of Gaussian
     or input path of .hess file of "freq" task of ORCA
     or input path of .out file of "freq" task of CP2K
     or input path of "hessian" file of "--ohess" task of xtb
For example, D:\lovelive\Sunshine\Yohane.fch
Note: If .fch/fchk file has the same file path as loaded geometry file, you can directly press ENTER button to load it
C:\Users\feihaohan\Desktop\sob\examples\zong\SF6.fchk
Cannot find the file, input again!

Cannot find either .fch or .fchk file with same path as loaded geometry file, please directly input its path!

根据第一句说hessian未加载，有点懵，找不到解决办法，请大佬指点！

非好汉

牧生 发表于 2023-3-13 17:21
默认的SF6.fchk在这个目录里面，sobtop_1.0(dev3.1)\examples\SF6

所以你要确定一下到底你有没有把SF6.f ...

好的，谢谢，已经找到了，已经输出SF6的itp和top文件了

牧生

默认的SF6.fchk在这个目录里面，sobtop_1.0(dev3.1)\examples\SF6

所以你要确定一下到底你有没有把SF6.fchk复制到C:\Users\feihaohan\Desktop\sob\examples\zong\里面去

非好汉

不好意思，对例子没有好好读，发现SF6文件夹自带fchk文件，刚开始想自己尝试，就单独复制了SF6.mol2文件，没看见fchk文件