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标题: Gaussian进行Mn2O2(NH3)8反铁磁耦合建模在片段初猜时输出文件显示Bad data into Fi... [打印本页]

作者
Author: 我就吃一口 时间: 2024-3-12 11:41
标题: Gaussian进行Mn2O2(NH3)8反铁磁耦合建模在片段初猜时输出文件显示Bad data into Fi...
以下是输入文件

%oldchk=C:\G16W\afc2.chk
%chk=C:\G16W\afc3.chk
# ub3lyp/3-21g guess=(fragment=4,only)

Mn2O2(NH3)8 High Spin (antiferromagnetic coupling)

0 11 2 6 2 -6 -2 1 -2 1
Mn(Fragment=1) -1.37235932 0.00000000 0.00000000
O(Fragment=4)    0.00000000 0.00000000 1.22865262
O(Fragment=3)    0.00000000 0.00000000 -1.22865262
Mn(Fragment=2)    1.37235932 -0.00000000 0.00000000
H(Fragment=2)    1.24296762 2.61475560 0.84711097
H(Fragment=2)    2.70760450 2.58446573 0.00000000
H(Fragment=2)    1.24296762 2.61475560 -0.84711097
H(Fragment=1)    -1.24296762 2.61475560 -0.84711097
H(Fragment=1)    -2.70760450 2.58446573 -0.00000000
H(Fragment=1)    -1.24296762 2.61475560 0.84711097
H(Fragment=1)    -2.70760450 -2.58446573 0.00000000
H(Fragment=1)    -1.24296762 -2.61475560 -0.84711097
H(Fragment=1)    -1.24296762 -2.61475560 0.84711097
H(Fragment=2)    1.24296762 -2.61475560 -0.84711097
H(Fragment=2)    2.70760450 -2.58446573 -0.00000000
H(Fragment=2)    1.24296762 -2.61475560 0.84711097
H(Fragment=1)    -3.49061895 0.82883055 1.41247166
H(Fragment=1)    -3.49061895 -0.82883055 1.41247166
H(Fragment=1)    -2.40795173 0.00000000 2.41940147
H(Fragment=1)    -3.49061895 -0.82883055 -1.41247166
H(Fragment=1)    -3.49061895 0.82883055 -1.41247166
H(Fragment=1)    -2.40795173 0.00000000 -2.41940147
H(Fragment=2)    3.49061895 0.82883055 -1.41247166
H(Fragment=2)    3.49061895 -0.82883055 -1.41247166
H(Fragment=2)    2.40795173 0.00000000 -2.41940147
H(Fragment=2)    3.49061895 -0.82883055 1.41247166
H(Fragment=2)    3.49061895 0.82883055 1.41247166
H(Fragment=2)    2.40795173 -0.00000000 2.41940147
N(Fragment=1)    -1.72168215 -2.28298958 0.00000000
N(Fragment=2)    1.72168215 2.28298958 0.00000000
N(Fragment=1)    -1.72168215 2.28298958 0.00000000
N(Fragment=2)    1.72168215 -2.28298958 0.00000000
N(Fragment=1)    -2.87484377 0.00000000 1.49702206
N(Fragment=1)    -2.87484377 0.00000000 -1.49702206
N(Fragment=2)    2.87484377 0.00000000 -1.49702206
N(Fragment=2)    2.87484377 -0.00000000 1.49702206

请老师帮忙看看是哪里出错了呢

作者
Author: sobereva 时间: 2024-3-12 12:32
该写在帖子内容里的信息不要只写在标题里，何况标题还没显示全

重新编辑帖子

作者
Author: 我就吃一口 时间: 2024-3-12 15:09

sobereva 发表于 2024-3-12 12:32
该写在帖子内容里的信息不要只写在标题里，何况标题还没显示全

重新编辑帖子

好的sob老师，问题已经解决，下次会规范发帖形式的

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