在使用molclus程序做团簇构型搜索和分子构象搜索时,已用genmer成功产生了traj.xyz文件,然后用molclus结合gaussian做结构优化。就出现这样的错误: Inputted trajectory file: traj.xyz
Loading basic information from the inputted trajectory file ...
There are totally 10 geometries in the inputted trajectory file
Setting file: settings.ini
Loading setting file ...
Program to be invoked: Gaussian
Task: Optimization
All frames in the inputted trajectory file will be processed
Cleaning old output and temporary files...
Deleting gauSP*
All Gaussian temporary files in current folder have been cleaned
Note: isomers.xyz already exists in current folder and "iappend" is set to 1, therefore new structures will be appended to this file