24小时热门版块排行榜

返回列表

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

shasha87

铁虫 (小有名气)

应助: 1 (幼儿园)
金币: 3664.8
散金: 5
红花: 1
帖子: 275
在线: 70小时
虫号: 2124965
注册: 2012-11-13
性别: MM
专业: 同位素地球化学

[求助] 优化错误：DN error #2 in IniRep. Error termination via Lnk1e in C:\G03W\l202已有2人参与

大家好，我想优化PbCl4 2-，我的输入文件：

%chk=F:\Calculation\Pb\PbCl4 2-\PbCl4 2-.chk
# HF/Gen Pseudo=Read Opt

Opt of PbCl4 2-

-2 1
Pb             -1.89855078 1.11594201 0.00000000
Cl             -1.05520285 2.30858446 -2.06573673
Cl             -1.05524639 -1.26937510 0.00000000
Cl             -4.42855078 1.11597319 0.00000000
Cl             -1.05520285 2.30858446 2.06573673

Cl 0
cc-pvdz
****
Pb 0
S 6 1.00
   37.4583000             0.0248240
   23.3170000          -0.1810620
   14.5759000             0.5007060
   6.4337600          -0.9797370
   1.6671900             0.9666300
   0.8077320             0.4364870
S 6 1.00
   37.4583000             0.0067850
   23.3170000          -0.0601870
   14.5759000             0.1889710
   6.4337600          -0.4248380
   1.6671900             0.6220350
   0.8077320             0.3160880
S 1 1.00
   0.2270840             1.0000000
S 1 1.00
   0.0842520             1.0000000
P 5 1.00
   10.6186000             0.1701740
   7.1878100          -0.4241790
   1.8943900             0.6934430
   0.8167090             0.4737730
   0.2036880             0.0290470
P 5 1.00
   10.6186000          -0.0479540
   7.1878100             0.1245560
   1.8943900          -0.2597760
   0.8167090          -0.1414800
   0.2036880             0.5317690
P 1 1.00
   0.0649730             1.0000000
D 5 1.00
   13.7266000             0.0107870
   6.9898300          -0.0666500
   2.1735200             0.3342590
   1.0281200             0.4826840
   0.4558570             0.3004140
D 1 1.00
   0.1822000             1.0000000
****

Pb 0
PB-ECP    5    60
h-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    12.2963030          281.2854990
2    8.6326340          62.5202170
p-ul potential
  4
2    10.2417900          72.2768970
2    8.9241760          144.5910830
2    6.5813420             4.7586930
2    6.2554030             9.9406210
d-ul potential
  4
2    7.7543360          35.8485070
2    7.7202810          53.7243420
2    4.9702640          10.1152560
2    4.5637890          14.8337310
f-ul potential
  2
2    3.8875120          12.2098920
2    3.8119630          16.1902910
g-ul potential
  2
2    5.6915770          -9.0966650
2    5.7155670          -11.5319960
但是刚开始就出现了错误，DN error #2 in IniRep.  Error termination via Lnk1e in C:\G03W\l202.大家帮我看看哪里错了？
谢谢大家了！

回复此楼