24小时热门版块排行榜

返回列表

scdy2013

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 1.5
帖子: 5
在线: 1.6小时
虫号: 3513121
注册: 2014-11-01
专业: 理论和计算化学

[求助] 求助，TS方法找氢氧根与溴代甲烷反应的过渡态已有1人参与

各位大神，本人刚接触高斯，最近在用TS方法练习找OH-和CH3Br反应的过渡态，可是算了很长时间就是算不出来，总是LINK died。请各位大神帮帮忙，谢谢，刚注册小木虫，金币有点少，不好意思。下面是输入文件
%chk=F:\qudai\input2\Brohts11.chk
%nprocshared=4
%mem=1GB
# opt=(calcfc,ts,noeigen,maxcyc=100) freq b3lyp/6-31+g(d,p) geom=connectivity

Title Card Required

-2 2
C                0.00032863 0.00093228 -1.62923092
H                0.00032863 1.03728028 -1.96127592
H                -0.89717537 -0.51724172 -1.96127592
H                0.89783263 -0.51724172 -1.96127592
Br                0.00032863 0.00093228 0.33428008
O                0.00639053 0.01812914 -3.28913077
H                0.02678620 0.03361859 -4.24878909

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4
5
6 7 1.0
7

总是出现错误

THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS
VERY UNCERTAINTY.  THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES
THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE,
FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM
CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION
OR CONSENT OF HIS DELIBERATE REASON.  TO SUCH A MAN THE WORLD TENDS
TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS,
AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED.

                           -- BERTRAND RUSSELL
Error termination request processed by link 9999.
Error termination via Lnk1e in F:\G09W\l9999.exe at Thu Nov 20 23:09:37 2014.
Job cpu time:  0 days  0 hours 11 minutes 15.0 seconds.
File lengths (MBytes):  RWF=    22 Int=    0 D2E=    0 Chk=    2 Scr=    1
我又加大了循环次数还是不行，求指导

回复此楼