24小时热门版块排行榜

返回列表

当前主题已经存档。

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

oldelf

铁虫 (正式写手)

应助: 0 (幼儿园)
金币: 18.3
散金: 265
红花: 3
帖子: 678
在线: 258.9小时
虫号: 168433
注册: 2006-01-16
专业: 有机合成

[交流] 【求助】高斯计算出错，请求帮助

Cycle 1  Pass 1  IDiag  1:
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf=    0 NMat= 1 IRICut=    1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Defaulting to unpruned grid for atomic number  78.
Defaulting to unpruned grid for atomic number  78.
Defaulting to unpruned grid for atomic number  78.
Defaulting to unpruned grid for atomic number  78.
Warning! T( 6, 5)=-.28522797D+39 is big!
      T( 6, 6)=0.28522797D+39 T( 5, 5)=-.28522797D+39
Warning! T( 8, 7)=0.26456458D+42 is big!
      T( 8, 8)=-.26456458D+42 T( 7, 7)=0.26456458D+42
Warning! T( 9,  10)=-.11926699D+47 is big!
      T( 9, 9)=0.11926699D+47 T(  10,  10)=-.11926699D+47
Warning! T(  12,  11)=0.94905058D+47 is big!
      T(  12,  12)=-.94905058D+47 T(  11,  11)=0.94905058D+47
E=                NaN
DIIS: error= 4.41D-01 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=                NaN IErMin= 1 ErrMin= 4.41D-01
ErrMax= 4.41D-01 EMaxC= 1.00D-01 BMatC= 2.95D+01 BMatP= 2.95D+01
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap= -0.048 Goal= None Shift= 0.000
RMSDP=1.33D+01 MaxDP=2.28D+03             OVMax= 9.98D-01

命令行：

#p b3lyp/gen pseudo=read polar=enonly scf=verytight scfcyc=300 scrf=(P
CM,solvent=CH2Cl2) nosymm

[ Last edited by dongdong3881 on 2009-12-12 at 09:28 ]

回复此楼

» 猜你喜欢

1楼 2009-08-05 09:44:07

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

oldelf

铁虫 (正式写手)

应助: 0 (幼儿园)
金币: 18.3
散金: 265
红花: 3
帖子: 678
在线: 258.9小时
虫号: 168433
注册: 2006-01-16
专业: 有机合成

★
fegg7502(金币+1,VIP+0):鼓励交流2 12-13 17:12

引用回帖:

Originally posted by snoopyzhao at 2009-8-5 10:42:
错误的信息是啥？这里好象没有看到啊……

Warning! T( 6, 5)=-.28522797D+39 is big!
      T( 6, 6)=0.28522797D+39 T( 5, 5)=-.28522797D+39
Warning! T( 8, 7)=0.26456458D+42 is big!
      T( 8, 8)=-.26456458D+42 T( 7, 7)=0.26456458D+42
Warning! T( 9,  10)=-.11926699D+47 is big!
      T( 9, 9)=0.11926699D+47 T(  10,  10)=-.11926699D+47
Warning! T(  12,  11)=0.94905058D+47 is big!
      T(  12,  12)=-.94905058D+47 T(  11,  11)=0.94905058D+47
E=                NaN

这部分是出错信息。

能量都得不到。