| 查看: 3302 | 回复: 8 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[求助]
请教Atoms too close错误
|
||
|
ONIOM计算时，出现下面错误，麻烦高手指点一下啊。 输出文件： Small interatomic distances encountered: 2 1 NaN Atoms too close. Error termination via Lnk1e in /pkg/suse11/gaussian/g09/l202.exe at Sat Jul 9 04:48:26 2011. 输入文件： %chk=ONIOM-THMA-5.chk %mem=2000MB %nprocs=6 #p opt=(cartesian,maxcyc=600) geom=nocrowd iop(5/13=1) oniom(b3lyp/lanl2dz:pm6) test ZnO (-1 0 0) 0 1 0 1 0 1 O -1 4.68990000 1.62460000 4.59430000 L O -1 7.50390000 0.00000000 4.59430000 L Zn -1 6.56590000 1.62460000 5.20540000 L O -1 6.56590000 1.62460000 7.19700000 L Zn -1 4.68990000 1.62460000 7.80820000 L O -1 4.68990000 1.62460000 9.79980000 L Zn -1 7.50390000 0.00000000 7.80820000 L O -1 7.50390000 0.00000000 9.79980000 L Zn -1 6.56590000 1.62460000 10.41090000 L O -1 6.56590000 1.62460000 12.40250000 L Zn -1 4.68990000 1.62460000 13.01360000 L O -1 4.68990000 1.62460000 15.00520000 L Zn -1 7.50390000 0.00000000 13.01360000 L O -1 7.50390000 0.00000000 15.00520000 L Zn -1 6.56590000 1.62460000 15.61630000 L O -1 1.87600000 3.24930000 4.59430000 L O -1 4.68990000 4.87390000 4.59430000 L O -1 7.50390000 3.24930000 4.59430000 L Zn -1 0.93800000 4.87390000 5.20540000 L H 20 O -1 0.93800000 4.87390000 7.19700000 H Zn -1 3.75190000 3.24930000 5.20540000 L O -1 3.75190000 3.24930000 7.19700000 L Zn -1 6.56590000 4.87390000 5.20540000 L O -1 6.56590000 4.87390000 7.19700000 L Zn -1 1.87600000 3.24930000 7.80820000 L H 20 O -1 1.87600000 3.24930000 9.79980000 L H 31 Zn -1 4.68990000 4.87390000 7.80820000 L O -1 4.68990000 4.87390000 9.79980000 L Zn -1 7.50390000 3.24930000 7.80820000 L O -1 7.50390000 3.24930000 9.79980000 L Zn -1 0.93800000 4.87390000 10.41090000 H O -1 0.93800000 4.87390000 12.40250000 L H 31 Zn -1 3.75190000 3.24930000 10.41090000 L O -1 3.75190000 3.24930000 12.40250000 L Zn -1 6.56590000 4.87390000 10.41090000 L O -1 6.56590000 4.87390000 12.40250000 L Zn -1 1.87600000 3.24930000 13.01360000 L O -1 1.87600000 3.24930000 15.00520000 L Zn -1 4.68990000 4.87390000 13.01360000 L O -1 4.68990000 4.87390000 15.00520000 L Zn -1 7.50390000 3.24930000 13.01360000 L O -1 7.50390000 3.24930000 15.00520000 L Zn -1 0.93800000 4.87390000 15.61630000 L Zn -1 3.75190000 3.24930000 15.61630000 L Zn -1 6.56590000 4.87390000 15.61630000 L O -1 1.87600000 6.49850000 4.59430000 L O -1 4.68990000 8.12320000 4.59430000 L O -1 7.50390000 6.49850000 4.59430000 L Zn -1 0.93800000 8.12320000 5.20540000 L H 50 O -1 0.93800000 8.12320000 7.19700000 H Zn -1 3.75190000 6.49850000 5.20540000 L O -1 3.75190000 6.49850000 7.19700000 L H 55 Zn -1 6.56590000 8.12320000 5.20540000 L O -1 6.56590000 8.12320000 7.19700000 L Zn -1 1.87600000 6.49850000 7.80820000 H O -1 1.87600000 6.49850000 9.79980000 H Zn -1 4.68990000 8.12320000 7.80820000 L O -1 4.68990000 8.12320000 9.79980000 L Zn -1 7.50390000 6.49850000 7.80820000 L O -1 7.50390000 6.49850000 9.79980000 L Zn -1 0.93800000 8.12320000 10.41090000 H O -1 0.93800000 8.12320000 12.40250000 L H 61 Zn -1 3.75190000 6.49850000 10.41090000 L H 56 O -1 3.75190000 6.49850000 12.40250000 L Zn -1 6.56590000 8.12320000 10.41090000 L O -1 6.56590000 8.12320000 12.40250000 L Zn -1 1.87600000 6.49850000 13.01360000 L O -1 1.87600000 6.49850000 15.00520000 L Zn -1 4.68990000 8.12320000 13.01360000 L O -1 4.68990000 8.12320000 15.00520000 L Zn -1 7.50390000 6.49850000 13.01360000 L O -1 7.50390000 6.49850000 15.00520000 L Zn -1 0.93800000 8.12320000 15.61630000 L Zn -1 3.75190000 6.49850000 15.61630000 L Zn -1 6.56590000 8.12320000 15.61630000 L O -1 1.87600000 9.74780000 4.59430000 L O -1 4.68990000 11.37240000 4.59430000 L O -1 7.50390000 9.74780000 4.59430000 L Zn -1 0.93800000 11.37240000 5.20540000 L H 80 O -1 0.93800000 11.37240000 7.19700000 H Zn -1 3.75190000 9.74780000 5.20540000 L O -1 3.75190000 9.74780000 7.19700000 L H 85 Zn -1 6.56590000 11.37240000 5.20540000 L O -1 6.56590000 11.37240000 7.19700000 L Zn -1 1.87600000 9.74780000 7.80820000 H O -1 1.87600000 9.74780000 9.79980000 H Zn -1 4.68990000 11.37240000 7.80820000 L O -1 4.68990000 11.37240000 9.79980000 L Zn -1 7.50390000 9.74780000 7.80820000 L O -1 7.50390000 9.74780000 9.79980000 L Zn -1 0.93800000 11.37240000 10.41090000 H O -1 0.93800000 11.37240000 12.40250000 L H 91 Zn -1 3.75190000 9.74780000 10.41090000 L H 86 O -1 3.75190000 9.74780000 12.40250000 L Zn -1 6.56590000 11.37240000 10.41090000 L O -1 6.56590000 11.37240000 12.40250000 L Zn -1 1.87600000 9.74780000 13.01360000 L O -1 1.87600000 9.74780000 15.00520000 L Zn -1 4.68990000 11.37240000 13.01360000 L O -1 4.68990000 11.37240000 15.00520000 L Zn -1 7.50390000 9.74780000 13.01360000 L O -1 7.50390000 9.74780000 15.00520000 L Zn -1 0.93800000 11.37240000 15.61630000 L Zn -1 3.75190000 9.74780000 15.61630000 L Zn -1 6.56590000 11.37240000 15.61630000 L O -1 1.87600000 12.99710000 4.59430000 L Zn -1 0.93800000 14.62170000 5.20540000 L H 108 O -1 0.93800000 14.62170000 7.19700000 H Zn -1 3.75190000 12.99710000 5.20540000 L O -1 3.75190000 12.99710000 7.19700000 L H 111 Zn -1 1.87600000 12.99710000 7.80820000 H O -1 1.87600000 12.99710000 9.79980000 H Zn -1 0.93800000 14.62170000 10.41090000 H O -1 0.93800000 14.62170000 12.40250000 L H 113 Zn -1 3.75190000 12.99710000 10.41090000 L H 112 O -1 3.75190000 12.99710000 12.40250000 L Zn -1 1.87600000 12.99710000 13.01360000 L O -1 1.87600000 12.99710000 15.00520000 L Zn -1 0.93800000 14.62170000 15.61630000 L Zn -1 3.75190000 12.99710000 15.61630000 L C 0 -3.75556586 10.58931651 10.40105206 H C 0 -3.24222364 11.31527278 9.14364709 H H 0 -3.60047457 12.32351646 9.14266835 H H 0 -2.17222541 11.31695384 9.14462487 H C 0 -3.24222364 11.31527278 11.65845703 H H 0 -3.59920409 10.81109128 12.53210797 H H 0 -2.17222371 11.31493355 11.65864558 H C 0 -5.29556586 10.58933548 10.40105206 H H 0 -5.65223842 10.08515821 9.52727293 H H 0 -5.65222028 11.59814545 10.40130736 H O 0 -3.71676264 10.63966222 7.97605851 H H 0 -3.23189012 10.94910775 7.20746102 H O 0 -3.71846274 12.66364078 11.65820528 H H 0 -3.44227576 13.10119542 12.46682551 H O 0 -5.77224041 9.91493751 11.56847175 H H 0 -6.68168499 9.64003262 11.43085687 H N 0 -3.26558268 9.20338127 10.40105206 H H 0 -2.33314560 9.17948327 10.04051082 H H 0 -3.27075869 8.84799979 11.33575908 H 麻烦大家帮忙看看，谢谢了！ |
回复此楼» 猜你喜欢
湖南大学招收锂离子电池、离子液体、高分子与凝胶材料、电催化方向博士生多名
已经有5人回复
-
东方理-中科大联合博士生招聘
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有119人回复
-
关于五水硝酸铋还原得到单质铋的问题
已经有1人回复
-
山东省青年基金什么时候拨款
已经有34人回复
-
CES投稿
已经有2人回复
-
如何掌握一门外语？
已经有0人回复
-
企业为什么一定要做“专精特新”认定？如何成为专精特新企业？
已经有5人回复
-
求助ASIQwin新版本的软件
已经有0人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- 高斯考虑溶剂效应后优化出错
已经有8人回复
- 计算的朋友快来帮忙，IRC扫描错误问题，急急急！
已经有11人回复
- 请教MS4.4 Linux下安装提示 msiinstall语法错误
已经有14人回复
- 【请教】这个C错误怎么解决？
已经有7人回复
- 【请教】本人菜鸟一个，请教几个A类错误
已经有7人回复
- 【请教】如何解决cif表中的两个A级错误和一个B级错误
已经有4人回复
- 【求助成功】计算能带结构时出现错误，请教
已经有19人回复
- 【请教】在checkcif中出现a和b错误，应该如何修改？
已经有5人回复
- 【求助】请教各位关于c，G类错误要不要修改
已经有7人回复
- 【请教】请教A类错误
已经有10人回复
- 【请教】结构精修两个错误的解决方法 Maximum Shift/Error
已经有4人回复
7楼2011-07-19 08:32:59
2楼2011-07-14 09:41:55
3楼2011-07-14 10:07:01
4楼2011-07-18 06:31:52