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wangtaosdu

铁杆木虫 (正式写手)

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注册: 2007-11-12
性别: GG
专业: 集成电路设计与测试

[交流] 【求助】带电荷有机基团计算出错

菜鸟求助：近来在做一个带电荷有机基团的计算，发现老出错：
#2070：
Entering Link 1 = d:\program files\G03\l1.exe PID=    3212.


*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               20-Feb-2009
*********************************************
%chk=0491-1.chk
%mem=60MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route:  MaxDisk=8000MB
----------------------------------------------------------------------
# opt freq b3lyp/3-21g scrf=(solvent=water,check) guess=read geom=(con
nectivity,allcheck) genchk
----------------------------------------------------------------------
1/14=-1,18=20,26=3,29=7,38=1,40=1,46=1,57=2/1,3;
2/9=110,40=1/2;
3/5=5,11=2,16=1,25=1,30=1,70=2,71=1,72=1,74=-5/1,2,3;
4/5=1/1;
5/5=2,38=6,53=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
11//2;
7//1,2,3,16;
1/14=-1,18=20,46=1/3(1);
99//99;
2/9=110/2;
3/5=5,11=2,16=1,25=1,30=1,70=5,71=1,72=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5,53=1/2;
11//2;
7//1,2,3,16;
1/14=-1,18=20,46=1/3(-6);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
0491-1.chk
Charge =  1 Multiplicity = 1
C,0,-1.20448011,0.0017625243,-0.3312712547
C,0,-1.2068344262,-0.0050839881,1.0529550043
C,0,0.0019008771,-0.0085826351,1.7102815273
C,0,1.2105523267,-0.0051254545,1.0469019242
C,0,1.2018363939,0.0018654774,-0.3348521831
C,0,-0.0038157845,0.0050804249,-1.002286493
H,0,-2.1257414262,0.0045054822,-0.8739101179
H,0,-2.1389129298,-0.0079169397,1.5826053602
H,0,2.1433681314,-0.0079348582,1.5753884477
H,0,2.1201655802,0.0046896988,-0.8824825523
N,0,0.0113632842,-0.0172037804,3.2191856896
H,0,0.4979418412,0.8014198083,3.5850615544
H,0,0.4734689841,-0.8539975756,3.5758123277
H,0,-0.9393037814,-0.0048149166,3.5855924192
Cl,0,-0.006205003,0.0144104512,-2.7960434363
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS INPUT.
Title Card Required



?
Error termination via Lnk1e in d:\program files\G03\l101.exe at Fri Feb 20 08:47:51 2009.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    7 Int=    0 D2E=    0 Chk=    96 Scr=    1

这个有机基团是(Cl-Ar-NH3)+,一个苯环上对位一个氯原子，一个铵根，整体是一个单位正电荷，在晶体中是作为一个阳离子。我想单独对它做一下优化和频率计算。在提交给高斯计算的时候关于自旋什么的选项该怎么配置啊？谢谢

还有这类带电荷基团的计算应该注意什么问题？在Gview中构造的时候如何把电荷配置在铵根离子上啊？

头大中，请高手指点一二。

--------------------------------------------------------------------
附件是我用Gview编辑的输入文件。请版主看看是否有问题。
另外：提交给高斯计算时候：
method中的自旋项：default spin，unrestricted，以及restricted-open该怎样选择合适？
charge 我选择的是1，后面的spin：singlet，trilplet，quintet，septet以及nonet等该选择三重态的那个么？
原来选过singlet，不行，后来选了triplet就可以计算了。
多谢了！！

[ Last edited by wangtaosdu on 2009-2-20 at 10:38 ]

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