标题: Multiwfn载入molden文件，出现forrtl: severe (24): end-of-file during read然后退出 [打印本页] 作者Author: EDTACaNa2 时间: 2023-6-7 16:29 标题: Multiwfn载入molden文件，出现forrtl: severe (24): end-of-file during read然后退出 使用ORCA5.0.4进行激发态的opt freq后，把gbw文件转化为molden文件，随后载入multiwfn（版本为3.8(dev)，更新时间2023-Jun-4）进行空穴-电子分析。
选择分析singlet，随后进行到屏幕上显示：“Perform the analysis for which excited state? e.g. 2”的步骤时，选择任何一个态都会出现如下字样，然后multiwfn立即退出：
forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
Image PC Routine Line Source Multiwfn 000000000207D74B Unknown Unknown Unknown
Multiwfn 00000000020AA18E Unknown Unknown Unknown
Multiwfn 00000000020A8EB5 Unknown Unknown Unknown
Multiwfn 000000000095D06F Unknown Unknown Unknown
Multiwfn 00000000009A1E96 Unknown Unknown Unknown
Multiwfn 00000000009473E8 Unknown Unknown Unknown
Multiwfn 0000000000849708 Unknown Unknown Unknown
Multiwfn 0000000000431822 Unknown Unknown Unknown
libc-2.28.so 0000148A4F3DB493 __libc_start_main Unknown Unknown
Multiwfn 0000000000431729 Unknown Unknown Unknown
然而选择分析triplet则没有该问题，程序仍正常运行。
我尝试了multiwfn手册中5.2 Running Multiwfn in silent mode部分的"echo"命令，但是仍然在运行到“Perform the analysis for which excited state? e.g. 2”的步骤就结束了。
请问各位老师，这个问题需要怎么解决？相关文件我放在附件的压缩包里了
。