24小时热门版块排行榜

返回列表

当前主题已经存档。

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 liujodan 的 1 个金币

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

liujodan

木虫 (正式写手)

应助: 0 (幼儿园)
金币: 1512.7
散金: 86
帖子: 655
在线: 162.4小时
虫号: 809913
注册: 2009-07-16
性别: GG
专业: 无机非金属基复合材料

[交流] 【求助】关于ONIOM的一个错误，期待您的解答

各位老师同学，我有一个关于ONIOM的问题，困扰我已经一个月了，希望大家能帮帮我。
下面是小弟的一个源程序：
%chk=1.chk
%mem=100MW
%nproc=1
# opt=maxcycle=600 freq oniom(b3lyp/genecp:uff) scf=(maxcycle=300,xqc) gfinput

OPT FREQ

0 1 0 5 0 5
Si-Si3       -1 -0.011089 -0.077481 -0.053840 L H-H_    5
Si-Si3       -1 3.181913 -0.077481 -0.053840 L H-H_    31
Si-Si3       -1 -0.019225 2.933693 -0.053840 L H-H_    5
Si-Si3       -1 3.187774 2.933773 -0.056852 L
Si-Si3          0 -0.821178 -2.507498 1.642800 H
O-O_2          -1 1.585152 -0.054840 0.192388 L
O-O_2          -1 -0.593567 1.426622 0.041699 L H-H_    5
O-O_2          -1 -0.716289 -1.000953 1.069501 L H-H_    5
O-O_2          -1 3.763434 1.427287 0.040624 L
O-O_2          -1 3.886715 -0.999442 1.071219 L H-H_    31
O-O_2          -1 1.584959 2.912604 0.146143 L
Si-Si3          0 0.961096 -3.517700 6.455823 H
O-O_2          -1 5.796631 -3.160906 4.800587 L
O-O_2          -1 7.063892 -2.872254 7.097342 L
O-O_2          -1 4.425829 -2.897841 7.040085 L
O-O_2          -1 1.852397 -2.847334 7.625140 L H-H_    12
Si-Si3       -1 7.417398 -0.361362 10.036193 L
Si-Si3       -1 4.223397 -0.359363 10.036249 L
Si-Si3       -1 7.426420 2.645121 10.204111 L
Si-Si3       -1 4.220421 2.647041 10.207178 L
Si-Si3       -1 8.225995 -2.693491 8.206669 L H-H_    88
O-O_2          -1 5.820176 -0.324026 9.791640 L
O-O_2          -1 8.000820 1.145363 10.024668 L
O-O_2          -1 8.122040 -1.221196 8.863090 L
O-O_2          -1 3.643820 1.148668 10.026855 L
O-O_2          -1 3.519038 -1.216737 8.862539 L
O-O_2          -1 5.823226 2.636221 10.003291 L
Si-Si3       -1 6.442174 -3.432608 3.344835 L H-H_    88
O-O_2          0 1.623509 -3.217606 4.937627 H
O-O_2          0 0.339794 -2.748571 2.740413 H
O-O_3          0 2.929334 -2.834869 2.835811 H
O-O_2          -1 5.551313 -2.697521 2.214735 L H-H_    31
Si-Si3          0 3.896319 -2.673466 1.470169 H
Si-Si3       -1 3.345010 -2.691454 8.224319 L H-H_    12
O-O_2          -1 -0.693872 3.841086 1.099554 L
O-O_2          -1 3.864126 3.843805 1.094345 L
Si-Si3       -1 5.770993 5.949188 6.645442 L
Si-Si3       -1 0.965058 5.945699 6.716888 L
Si-Si3       -1 3.348460 5.086127 8.455350 L
O-O_2          -1 5.799407 5.682512 5.052357 L
O-O_R          -1 7.070448 5.273462 7.328639 L
O-O_2          -1 4.432404 5.298772 7.275803 L
O-O_2          -1 1.857916 5.208668 7.844931 L
O-O_R          -1 8.102654 3.614998 9.103100 L
O-O_2          -1 3.544659 3.620276 9.108532 L
Si-Si3       -1 1.639208 6.033133 3.683512 L
Si-Si3       -1 6.444141 6.030625 3.611900 L
Si-Si3       -1 4.060231 5.270827 1.828251 L
O-O_2          -1 1.609599 5.678052 5.259249 L
O-O_2          -1 0.339342 5.397370 2.963719 L
O-O_2          -1 2.977401 5.418042 3.017839 L
O-O_2          -1 5.551841 5.358204 2.444527 L
Si-Si3       -1 -0.821754 5.268839 1.846790 L H-H_    5
Si-          -1 8.230444 5.082118 8.436644 L
H-H_          -1 3.896341 3.142194 11.574619 L
H-H_          -1 7.753304 3.140900 11.570658 L
H-H_          -1 7.702434 -0.994070 11.354728 L
H-H_          -1 3.936928 -0.993460 11.353806 L
H-H_          -1 8.059756 -3.724273 9.269662 L
H-H_          -1 9.558716 -2.856688 7.560665 L
H-H_          -1 3.566010 -3.718698 9.280741 L
H-H_          -1 6.469165 -4.898420 3.078817 L
H-H_          -1 9.564885 5.218780 7.788037 L
H-H_          -1 3.543406 6.126936 9.503592 L
H-H_          -1 5.779956 7.416394 6.904915 L
H-H_          -1 0.938080 7.410857 6.986491 L
H-H_          -1 -0.424143 5.408128 6.752098 L
H-H_          -1 6.472966 7.508616 3.425325 L
H-H_          -1 7.833005 5.494983 3.546743 L
H-H_          -1 1.631168 7.512531 3.506262 L
H-H_          -1 3.865956 6.368594 0.839684 L
H-H_          -1 -0.673966 6.365485 0.848980 L
H-H_          -1 -2.155938 5.370009 2.502395 L
H-H_          -1 3.511309 3.504286 -1.394738 L
H-H_          -1 -0.344897 3.505187 -1.390789 L
H-H_          -1 3.468008 -0.637298 -1.404712 L
H-H_          -1 -0.296498 -0.635498 -1.405601 L
H-H_          -1 -0.656477 -3.477568 0.523901 H
H-H_          -1 -2.154196 -2.705520 2.278371 H
H-H_          -1 3.479018 -3.718767 0.493795 H
H-H_          -1 0.934107 -4.995953 6.640591 H
H-H_          -1 7.832112 -2.896951 3.309577 L
H-H_          -1 -0.428508 -2.983973 6.520920 H
Al-Al3          0 1.652129 -3.634245 3.141776 H
Si-Si3       -1 5.789191 -3.588560 6.515389 L H-H_    88
H-H_          -1 5.807061 -5.062646 6.731840 L
H-H_          -1 1.850311 -5.050126 2.722130 H
Fe-Fe3+2       0 2.927309 -2.458515 4.390917 H
O-O_3          0 3.812779 -1.466675 5.085320 H

Si O Al H 0
6-31g*
****
Fe 0
lanl2dz
****

Fe 0
lanl2dz

在优化的时候出现了问题：
Optimization aborted.
-- Gradient out of range.
-- Maximum allowed force = 0.100E+21
Error termination via Lnk1e in /home/g03/l103.exe at Tue Jan  5 00:58:21 2010.
Job cpu time:  1 days 11 hours 10 minutes 30.9 seconds.

用GV打开出错的.LOG文件时：
CConnection ::ScanGeoline()
Bad ONIOM atomic data line:Si-Si3 -1 -0.01109 -0.07748 -0.05384 L H-H_ 5 0. 0.

回复此楼