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标题: HOMO-LUMO计算错误 [打印本页]

作者
Author: 小和尚 时间: 2015-6-30 10:24
标题: HOMO-LUMO计算错误
本帖最后由小和尚于 2015-6-30 22:34 编辑

在计算homo-lumo时出现了计算错误
输入文件：
%chk=4.chk
%mem=1200MB
%nprocshared=4
#p B3LYP/gen pseudo=read scf(xqc,tight)

4

0 1
C                3.65506200 2.00013900 -0.47812100
C                2.47799600 1.99018200 0.51685300
C                1.32570700 1.00395600 0.19823100
C                -0.04082900 1.53373600 0.70506000
C                -1.26221300 1.27872600 -0.20737900
C                -2.49267900 1.99347000 0.39546500
C                -3.82776200 1.84490100 -0.36475300
C                -4.70395800 3.09804000 -0.20407700
C                4.64988800 3.12304000 -0.14108600
H                3.23640700 2.19668500 -1.47107000
N                4.35007100 0.71238800 -0.61025100
H                2.07210600 3.00620600 0.50180200
H                2.86250500 1.81809100 1.52333800
N                1.61165700 -0.33699800 0.72009400
H                1.27680600 0.87229500 -0.88614500
H                0.02933200 2.61862900 0.82374400
H                -0.25958200 1.13028800 1.69477900
N                -1.49391000 -0.13786400 -0.51019200
H                -1.05653600 1.74040100 -1.17933200
H                -2.24181500 3.05866700 0.43402900
H                -2.61668000 1.66874400 1.43032100
N                -4.56562800 0.64285700 0.03159700
H                -3.63232300 1.70052600 -1.43010700
H                -4.20171300 3.96799000 -0.63501400
H                -4.90519800 3.31838200 0.84856300
H                -5.65951000 2.96889700 -0.71792500
H                5.09443300 2.95046100 0.84076200
H                4.14809700 4.09450600 -0.13084500
H                5.45223800 3.16580000 -0.88232200
C                4.96631900 0.06505600 0.42088300
C                5.78860500 -1.07937400 -0.17033600
C                5.29457200 -1.20279500 -1.61875500
C                4.70980500 0.18786800 -1.92900200
O                4.88840900 0.36098600 1.60499900
C                1.61449400 -0.65945500 2.15294300
C                1.86306200 -1.40831900 -0.08002200
C                2.34469500 -2.01499200 2.21104100
C                2.11072200 -2.61755900 0.81918300
O                1.87687300 -1.40684500 -1.30620800
C                -1.78679100 -1.07610100 0.42730800
C                -1.34145800 -0.67445000 -1.87149400
C                -1.88317000 -2.43028900 -0.27043400
C                -1.91078000 -2.10555400 -1.77291600
O                -1.92912200 -0.86969200 1.62881800
C                -5.00028700 -0.27506200 -0.88416300
C                -5.10243500 0.42736000 1.37587800
C                -5.87643000 -1.28691100 -0.14935400
C                -5.57909900 -1.03752100 1.33532300
O                -4.74045500 -0.27139900 -2.07752700
H                5.67044800 -1.98408800 0.42719600
H                6.84332400 -0.78866600 -0.11004100
H                4.49215800 -1.93855700 -1.68627600
H                6.07873200 -1.48455900 -2.32282100
H                5.44459200 0.84296800 -2.41820500
H                3.82281600 0.12284200 -2.56153400
H                0.58748900 -0.73467100 2.52533500
H                2.14322700 0.10861200 2.71977400
H                1.97233200 -2.64169400 3.02228400
H                3.40915600 -1.83779700 2.37360500
H                1.22000300 -3.25398000 0.78584700
H                2.94288500 -3.20906500 0.43536200
H                -0.28607500 -0.67847800 -2.15708100

输出文件
Rotational constants (GHZ):    0.2860175    0.0736627    0.0690655
Leave Link  202 at Tue Jun 30 10:10:34 2015, MaxMem=  157286400 cpu:    0.0
(Enter /home/qinsong/g09root/g09/l301.exe)
General basis read from cards:  (5D, 7F)
Warning:  center 1 has no basis functions!
Warning:  center 2 has no basis functions!
Warning:  center 3 has no basis functions!
Warning:  center 4 has no basis functions!
Warning:  center 5 has no basis functions!
Warning:  center 6 has no basis functions!
Warning:  center 7 has no basis functions!
Warning:  center 8 has no basis functions!
Warning:  center 9 has no basis functions!
Warning:  center  10 has no basis functions!
Warning:  center  11 has no basis functions!
Warning:  center  12 has no basis functions!
Warning:  center  13 has no basis functions!
Warning:  center  14 has no basis functions!
Warning:  center  15 has no basis functions!
Warning:  center  16 has no basis functions!
Warning:  center  17 has no basis functions!
Warning:  center  18 has no basis functions!
Warning:  center  19 has no basis functions!
Warning:  center  20 has no basis functions!
Warning:  center  21 has no basis functions!
Warning:  center  22 has no basis functions!
Warning:  center  23 has no basis functions!
Warning:  center  24 has no basis functions!
Warning:  center  25 has no basis functions!
Warning:  center  26 has no basis functions!
Warning:  center  27 has no basis functions!
Warning:  center  28 has no basis functions!
Warning:  center  29 has no basis functions!
Warning:  center  30 has no basis functions!
Warning:  center  31 has no basis functions!
Warning:  center  32 has no basis functions!
Warning:  center  33 has no basis functions!
Warning:  center  34 has no basis functions!
Warning:  center  35 has no basis functions!
Warning:  center  36 has no basis functions!
Warning:  center  37 has no basis functions!
Warning:  center  38 has no basis functions!
Warning:  center  39 has no basis functions!
Warning:  center  40 has no basis functions!
Warning:  center  41 has no basis functions!
Warning:  center  42 has no basis functions!
Warning:  center  43 has no basis functions!
Warning:  center  44 has no basis functions!
Warning:  center  45 has no basis functions!
Warning:  center  46 has no basis functions!
Warning:  center  47 has no basis functions!
Warning:  center  48 has no basis functions!
Warning:  center  49 has no basis functions!
Warning:  center  50 has no basis functions!
Warning:  center  51 has no basis functions!
Warning:  center  52 has no basis functions!
Warning:  center  53 has no basis functions!
Warning:  center  54 has no basis functions!
Warning:  center  55 has no basis functions!
Warning:  center  56 has no basis functions!
Warning:  center  57 has no basis functions!
Warning:  center  58 has no basis functions!
Warning:  center  59 has no basis functions!
Warning:  center  60 has no basis functions!
Warning:  center  61 has no basis functions!
Warning:  center  62 has no basis functions!
Warning:  center  63 has no basis functions!
Warning:  center  64 has no basis functions!
Warning:  center  65 has no basis functions!
Warning:  center  66 has no basis functions!
Warning:  center  67 has no basis functions!
Warning:  center  68 has no basis functions!
Warning:  center  69 has no basis functions!
Warning:  center  70 has no basis functions!
Warning:  center  71 has no basis functions!
Warning:  center  72 has no basis functions!
Warning:  center  73 has no basis functions!
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
======================================================================================================
                                    Pseudopotential Parameters
======================================================================================================
  Center    Atomic    Valence    Angular    Power
  Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
EOF while reading ECP pointer card.
Error termination via Lnk1e in /home/g09root/g09/l301.exe at Tue Jun 30 10:10:34 2015.
Job cpu time:  0 days  0 hours  0 minutes  0.4 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

作者
Author: 小范范1989 时间: 2015-6-30 10:37
错误不是都写出来了？ no basis functions!
你的表头写的不对，你为什么要用/gen pseudo=read ？？？

作者
Author: 小和尚 时间: 2015-6-30 10:40

小范范1989 发表于 2015-6-30 10:37
错误不是都写出来了？ no basis functions!
你的表头写的不对，你为什么要用/gen pseudo=read ？？？

我不太懂这个，我是看别人这么算的，所以就用这个了。能不能请教一下应该用什么方法来计算，而且末尾需要加什么命令不？非常感谢啊

作者
Author: sobereva 时间: 2015-6-30 10:49
直接写#p B3LYP/6-31G*就完事了

我总是强调：如果不知道关键词是什么用的，一律不要写！
绝对不要随便效仿别人的写法，别人的写法往往不适合你的体系，而且很多人总是带有各种各样的坏毛病，乱写一堆不仅无用甚至有害的关键词，学他们的写法只是以讹传讹罢了。

作者
Author: guo7212c 时间: 2015-6-30 10:50
本帖最后由 guo7212c 于 2015-6-30 10:52 编辑

小和尚发表于 2015-6-30 10:40
我不太懂这个，我是看别人这么算的，所以就用这个了。能不能请教一下应该用什么方法来计算，而且末尾需要 ...

是HOMO-LUMO，sob老师昨天才纠正了我，

。是highest occupied molecular orbit。改过来吧，不然以后其他人检索到这个问题，会误解，以讹传讹。

作者
Author: 小和尚 时间: 2015-6-30 12:20

guo7212c 发表于 2015-6-30 10:50
是HOMO-LUMO，sob老师昨天才纠正了我，。是highest occupied molecular orbit。改过来吧，不然以后其 ...

怎么改了，没注意，谢谢啊！

作者
Author: 小和尚 时间: 2015-6-30 12:20

sobereva 发表于 2015-6-30 10:49
直接写#p B3LYP/6-31G*就完事了

我总是强调：如果不知道关键词是什么用的，一律不要写！

好的，谢谢啊

作者
Author: guo7212c 时间: 2015-6-30 15:46

小和尚发表于 2015-6-30 12:20
怎么改了，没注意，谢谢啊！

左下角的编辑（在回复旁边）。

作者
Author: 小和尚 时间: 2015-6-30 22:35

guo7212c 发表于 2015-6-30 15:46
左下角的编辑（在回复旁边）。

非常感谢啊！

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