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标题: GAMESS-US做能量分解得不到相应的数据 [打印本页]

作者
Author: 我问问 时间: 2020-5-25 20:08
标题: GAMESS-US做能量分解得不到相应的数据
用GAMESS-US做能量分解，但是得不到相应的能量。不知道该如何修改输入文件。谢谢！

作者
Author: zjxitcc 时间: 2020-5-25 20:53
输出内容里报错提示不能再清楚了，已经是最简单的英语了
*** CHECK YOUR INPUT CHARGE AND MULTIPLICITY ***
你的电荷和自旋多重度写的有问题。

作者
Author: 我问问 时间: 2020-5-25 23:08

zjxitcc 发表于 2020-5-25 20:53
输出内容里报错提示不能再清楚了，已经是最简单的英语了
*** CHECK YOUR INPUT CHARGE AND MULTIPLICITY ...

是的。谢谢您。
修改了之后，得到如下：
*** SCFTYP=RHF MUST HAVE MULT=1 ***
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed May 13 00:01:51 2020
            580000  WORDS OF DYNAMIC MEMORY USED
CPU    0: STEP CPU TIME=    0.08 TOTAL CPU TIME=       0.1 (    0.0 MIN)
TOTAL WALL CLOCK TIME=       0.2 SECONDS, CPU UTILIZATION IS 39.13%
DDI Process 0: error code 911
ddikick.x: application process 0 quit unexpectedly.
ddikick.x: Fatal error detected.
The error is most likely to be in the application, so check for
input errors, disk space, memory needs, application bugs, etc.
ddikick.x will now clean up all processes, and exit...
DDI Process 1: terminated upon request.
DDI Process 3: terminated upon request.
DDI Process 2: terminated upon request.
DDI Process 5: terminated upon request.
DDI Process 6: terminated upon request.
DDI Process 7: terminated upon request.
DDI Process 4: terminated upon request.
ddikick.x: Sending kill signal to DDI processes.
ddikick.x: Execution terminated due to error(s).
unset echo

我的确不大懂，十分感谢您的回复

作者
Author: sobereva 时间: 2020-5-26 07:20
遇到问题先看提示判断，而不是马上去问
这提示得很明白了SCFTYP=RHF MUST HAVE MULT=1
自旋多重度不为1显然不能用RHF

作者
Author: 我问问 时间: 2020-5-26 10:23

sobereva 发表于 2020-5-26 07:20
遇到问题先看提示判断，而不是马上去问
这提示得很明白了SCFTYP=RHF MUST HAVE MULT=1
自旋多重度不为1显 ...

好的，感谢老师

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