联用molclus和orca时,在settings.ini中通过设置可以备份xx.out和xx.gbw文件,请问有没有什么方法可以也备份orca的输出文件 xx_property.txt文件呢?
在orca部分增加了“ibktxt= 1”但是没有起作用。
--- Below for ORCA ---
orca_path= "/shared/software/chem/orca/5.0.4/orca" // Command for invoking ORCA
ibkgbw= 1 // The same as ibkout, but for .gbw file
ibktxt= 1
ibktrj= 0 // 1: Backup optimization trajectory (*_trj.xyz) with step number in the file name, 0: Don't backup
ibkhess= 0 // 1: Backup .hess file with step number in the file name, 0: Don't backup
mpioption= --allow-run-as-root // Special MPI option for running ORCA. e.g. --allow-run-as-root. If no option is needed, this option should be set to "none"