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标题: tmolex在计算结构优化和光谱时候报错问题 [打印本页]

作者
Author: suga 时间: yesterday 15:41
标题: tmolex在计算结构优化和光谱时候报错问题
我在使用tmolex做结构优化式总是报错ERROR: energy calculation failed,
   most likely because of wrong input like starting an RI calculation
   without having switched on RI
   or missing input (basis set, auxiliary basis set, MOs, ..)
   Check job.last and job.<number> for more detailed error output
然后查了一下job.last显示可能是许可证的问题吗

  ====================================
            license information
Checking license file: C:\Program Files\COSMOlogic\TmoleX16\TURBOMOLE/LICENSE/turbo_license.ctd
forrtl: severe (64): input conversion error, unit -5, file Internal List-Directed Read
Image             PC             Routine          Line       Source
ridft.exe       00007FF6C3D8771B  Unknown             Unknown  Unknown
ridft.exe       00007FF6C3D5EB10  Unknown             Unknown  Unknown
ridft.exe       00007FF6C51BC6B2  ISCRAMBLE                93  scramble.f
ridft.exe       00007FF6C51BC575  DESCR_LINE             208  scramble.f
ridft.exe       00007FF6C51BA0D4  CHECK_LICENSE             83  check_license.f
ridft.exe       00007FF6C3A242BA  TURBO_INIT.A             106  turbo_init.F
ridft.exe       00007FF6C39FF344  TURBO_SETUP             106  turbo_setup.f
ridft.exe       00007FF6C2FAA9D2  MAIN__.A                478  ridft.f
ridft.exe       00007FF6C52B574E  Unknown             Unknown  Unknown
ridft.exe       00007FF6C5A86630  Unknown             Unknown  Unknown
KERNEL32.DLL    00007FFE2B887374  Unknown             Unknown  Unknown
ntdll.dll       00007FFE2C97CC91  Unknown             Unknown  Unknown

想请教一下各位大神有没有遇到过这种报错，是如何解决的呢？各位大神有没有破解版的tmolex的资源？感激不尽！

作者
Author: zjxitcc 时间: yesterday 16:47
只做单点计算可以正常进行吗？此前在同一机器/同一集群跑过什么成功的任务吗？

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