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ronnie5031

铜虫 (小有名气)

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虫号: 609698
注册: 2008-09-22
性别: GG
专业: 理论和计算化学

[交流] 【求助】高斯计算出错啦，救命阿！

大家好，我在用高斯03优化分子并计算频率时候，出现如下错误，请高手看是哪里出错。
输入文件是:
%chk=opt-BenzI-C12H10N2.chk
%mem=3000mb
%nproc=3
#p opt mp2/gen gfinput scfcyc=500

Title Card Required

0 1
分子坐标

H C N F 0
6-31G
****
8 12 21 0
p 1 1.0
0.11 1.0
****
32 33 0
d 1 1.0
1.496 1.0
****
6 0
d 1 1.0
0.864 1.0
****
25 0
d 1 1.0
0.266 1.0
****
I 0
LANL2DZ
****

I 0
LANL2DZ
我对个别原子加极化函数，其它文件都没事
输出结果最后部分
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
Cycle 2  Pass 1  IDiag  1:
E=  3691.23888832469    Delta-E=    5732.167623518367 Rises=F Damp=T
DIIS: error= 0.00D+00 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=  3691.23888832469    IErMin= 1 ErrMin= 0.00D+00
ErrMax= 0.00D+00 EMaxC= 1.00D-01 BMatC= 0.00D+00 BMatP= 0.00D+00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com:  0.100D+01
Coeff:    0.100D+01
Gap= -0.150 Goal= None Shift= 0.000
RMSDP=4.87D+00 MaxDP=2.40D+02 DE= 5.73D+03 OVMax= 9.30D-01

Cycle 3  Pass 1  IDiag  1:
RMSU= NaN       CP: NaN
E=                NaN Delta-E=                NaN Rises=F Damp=F
DIIS: error= NaN    at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=  3691.23888832469    IErMin= 1 ErrMin= 0.00D+00
ErrMax= NaN    EMaxC= 1.00D-01 BMatC= NaN    BMatP= 0.00D+00
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com:  0.000D+00 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:    0.000D+00 0.100D+01
Logic error in SftOpn.
Error termination via Lnk1e in /home/chem/g03/l502.exe at Sun Sep 19 23:55:04 2010.
Job cpu time:  0 days  0 hours  0 minutes  9.8 seconds.
File lengths (MBytes):  RWF=    56 Int=    0 D2E=    0 Chk=    3 Scr=    1

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