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xianyuan

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[交流] 【求助】 gaussian 计算频率

请教各位,我在做有机分子结构opt和freq时,增大基组计算无法正常进行,不知何因?(我的输入文件用的是xyz坐标)

下面是分子坐标:
  0    -1.705347 3.514998 -0.188254
2       6          0    -2.041106 2.169244 -0.331073
3       6          0    -1.057131 1.171415 -0.249323
4       6          0       0.266363 1.609531 -0.091285
5       6          0       0.648286 2.953817 0.028430
6       6          0    -0.393197 3.912785 -0.005720
7       1          0    -2.503875 4.246753 -0.255597
8       6          0       2.077521 3.295893 0.183025
9       6          0       2.971953 2.143300 0.190596
10       1          0       4.024256 2.365300 0.289474
11       6          0       2.533792 0.876184 0.082737
12       8          0       1.203282 0.607633 -0.056235
13       6          0       3.349001 -0.348573 0.086273
14       6          0       2.770337 -1.608386 -0.125055
15       6          0       4.731310 -0.296586 0.302154
16       6          0       3.533666 -2.762051 -0.124187
17       1          0       1.705938 -1.689800 -0.295368
18       6          0       5.502447 -1.444302 0.302308
19       1          0       5.219246 0.652698 0.480055
20       6          0       4.907862 -2.687917 0.088214
21       1          0       3.079751 -3.732850 -0.282623
22       1          0       6.572890 -1.376491 0.473489
23       6          0    -1.374376 -0.303764 -0.199932
24       1          0    -0.455779 -0.829588 0.059660
25       6          0    -1.886651 -0.957605 -1.491051
26       1          0    -1.152830 -0.784181 -2.284139
27       6          0    -2.051839 -2.472897 -1.261480
28       1          0    -2.529228 -2.915509 -2.142568
29       6          0    -2.966421 -2.723390 -0.057140
30       1          0    -2.927089 -3.789852 0.192737
31       1          0    -1.540063 -2.351115 1.491651
32       6          0    -2.495321 -1.919239 1.163057
33       8          0    -2.326860 -0.537308 0.855700
34       6          0    -3.477248 -1.941916 2.326808
35       1          0    -3.020548 -1.468126 3.199294
36       1          0    -3.747827 -2.964025 2.592087
37       8          0    -4.695066 -1.270381 1.981996
38       1          0    -4.433252 -0.370970 1.732174
39       8          0       5.614175 -3.850794 0.078541
40       1          0       6.545602 -3.654975 0.238603
41       8          0       2.511799 4.433511 0.296149
42       8          0    -0.075437 5.219107 0.121075
43       1          0    -0.893003 5.731531 0.071939
44       8          0    -3.345162 1.894965 -0.531861
45       1          0    -3.408921 1.030042 -0.996400
46       8          0    -3.129873 -0.402567 -1.935678
47       1          0    -3.829117 -0.986782 -1.577133
48       8          0    -0.804869 -3.102018 -0.986120
49       1          0    -0.296041 -3.129703 -1.805035
50       8          0    -4.290259 -2.370465 -0.481319
51       1          0    -4.767358 -2.039064 0.305103
----------------------------

输出结尾错误信息是:
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RB+HF-LYP) =  -1564.89994801    A.U. after 17 cycles
         Convg  = 0.3913D-08          -V/T =  2.0033
         S**2 = 0.0000
Range of M.O.s used for correlation:    1 773
NBasis= 773 NAE= 113 NBE= 113 NFC=    0 NFV=    0
NROrb= 773 NOA= 113 NOB= 113 NVA= 660 NVB= 660

**** Warning!!: The largest alpha MO coefficient is  0.20411782D+02

PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
PrsmSu:  requested number of processors reduced to: 1 ShMem 1 Linda.
Bad file opened by FileIO:  Unit=1 LstWrd=  89939968 LenFil=  83134464 NIntWP=1.
FileIO: IOper= 9 IFilNo(1)=    1 Len=          0 IPos=          0 Q=       7057080
Error termination in NtrErr:
NtrErr Called from FileIO.

[ Last edited by wuli8 on 2009-11-13 at 22:49 ]

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1楼 2008-11-30 11:57:01

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xianyuan

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引用回帖:

Originally posted by liubohai2007 at 2008-12-1 13:51:
我最近在计算中也遇到了这样的问题，但最后还是搞定了，我计算的分子也比较大，还含有过渡金属，我解决的方法是先用小的基组对其优化优化好之后在选择大的基组，我想知道你是如何进行计算的，能不能把你的计算过程 ...

我首先用hf/6-31g(d)做opt和freq，然后再打开输出文件重新用xyz坐标保存为输入文件,改用b3lyp/6-31g(2d)继续做opt和freq,就出现以上问题了，请指点