请问已经使用genmer生成了初始构型但接着使用Molclus调用MOPAC结构报错

huqinjiabao

报错如下：20 File "MOPAC.out" is unavailable for use    Correct fault (probably the output file is in use elsewhere)


  iprog= 2  // =1:Gaussian  =2:MOPAC2012  =3:ORCA
  ngeom= 0  // =0:Process all geometries in traj.xyz  =n:Only consider the first n geometries
  itask= 0  // Type of task. 0: Optimization, 1: Single point energy, 2: Frequency, 3: Optimization with frequency, -1: Composite method (only for Gaussian, e.g. CBS-QB3)
  ibkout= 0  // When backup output file. 0: Never, 1: All, 2: Successful tasks, 3: Failed tasks, -1: If backup file exists, directly loading  rather than calculating (only available for Gaussian and ORCA)
  distmax= 999  // If distance between any two atoms is larger than this (Angstrom), the geometry will be skipped. If =0, loading distrange.txt in current folder for finer control of allowed interatomic distance range
  ipause= 0  // When pause molclus. 1: Optimization didn't converge (For Gaussian and ORCA), 2: After each cycle, 0: Never pause
  iappend= 0  // 0: New systems will replace the old isomers.xyz, 1: New systems will be appended to the old isomers.xyz
  freeze= 0  // Index of atoms to be freezed during optimization, e.g. 2,4-8,13-14. If no atom is to be freezed, this parameter should be set to 0
--- Below for MOPAC ---
  mopac_path= "D:\MOPAC\bin\mopac.exe"  

setting.ini是这样写的  traj.xyz也放在molclus目录下了 麻烦各位老师帮新手小白看看是什么原因呢？

sobereva

可能MOPAC没装好。参考下文。你先确保你能手动正常运行MOPAC，再让molclus去调用
MOPAC的安装方法
http://sobereva.com/262（http://bbs.keinsci.com/thread-303-1-1.html）

另外，别用那么老版本的molclus

huqinjiabao

sobereva 发表于 2026-1-22 18:00
可能MOPAC没装好。参考下文。你先确保你能手动正常运行MOPAC，再让molclus去调用
MOPAC的安装方法
http:/ ...

收到，谢谢卢老师