标题: 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 [打印本页] 作者Author: huqinjiabao 时间: yesterday 17:17 标题: 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 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"