版块导航: 正在加载中...

登录注册

应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜

返回列表

当前主题已经存档。

朱三娥

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 70.1
帖子: 54
在线: 18.7小时
虫号: 555796
注册: 2008-05-09
性别: MM
专业: 有机分子功能材料化学

[交流] 【求助】计算单点能时老出错

用B3LYP/6-31G*计算单点能时，老出错，而且几个结构都在同一个地方出错。Error termination via lnkle in/user/g03/1601.exe
我是初学者，还望哪位高手给予指点啊，谢谢
[search]单点能[/search]

回复此楼

» 猜你喜欢

黑龙江科技大学化学工程招收调剂已经有1人回复
新加坡国立大学毛献文课题组招聘3 名博士后已经有0人回复
物理化学论文润色/翻译怎么收费? 已经有71人回复
江苏科技大学/江苏大学施伟东教授团队全年招收博士生，可与香港香港城市大学联合培养已经有22人回复
铍球购买已经有4人回复
二区期刊Molecules征稿，欢迎投稿已经有21人回复
APS回稿时找不到投递链接是什么情况？已经有10人回复
南方科技大学物理系周院院教授2026年博士后招聘已经有0人回复
中国科学院大连化物所低碳战略中心发布RCESBot 科研智能体已经有0人回复
中科大国家杰青路军岭老师一个热催化方向的博士生名额已经有0人回复
中科大国家杰青路军岭教授团队诚招热催化方向的博士生一名已经有0人回复

1楼 2008-05-10 09:40:33

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cuihang

铁杆木虫 (正式写手)

VASPer

应助: 0 (幼儿园)
金币: 7507.1
散金: 17
红花: 2
帖子: 697
在线: 78.5小时
虫号: 447551
注册: 2007-11-01
性别: GG
专业: 凝聚态物性I:结构、力学和

把输入文件贴出来看看

赞一下

回复此楼

聪明人知道自己是傻子，傻子以为自己是聪明人

2楼2008-05-10 09:45:31

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

朱三娥

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 70.1
帖子: 54
在线: 18.7小时
虫号: 555796
注册: 2008-05-09
性别: MM
专业: 有机分子功能材料化学

【求助】错误文件

以下附件里是错误的输入输出文件

赞一下

回复此楼

3楼2008-05-10 10:18:07

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

朱三娥

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 70.1
帖子: 54
在线: 18.7小时
虫号: 555796
注册: 2008-05-09
性别: MM
专业: 有机分子功能材料化学

【求助】错误文件

不好意思啊，我再发一遍吧

赞一下

回复此楼

4楼2008-05-10 10:30:01

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

tpp001

金虫 (著名写手)

应助: 0 (幼儿园)
金币: 749.3
散金: 5
红花: 1
帖子: 1040
在线: 155.9小时
虫号: 423029
注册: 2007-07-21
性别: GG
专业: 化学

怎么不直接帖出来呀，

赞一下

回复此楼

迷茫在知识的海洋里，需要你的指导。thankyou

5楼2008-05-10 10:57:54

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

朱三娥

铜虫 (小有名气)

应助: 0 (幼儿园)
金币: 70.1
帖子: 54
在线: 18.7小时
虫号: 555796
注册: 2008-05-09
性别: MM
专业: 有机分子功能材料化学

【求助】出错文件

Entering Gaussian System, Link 0=g03
Input=b-l-4.gjf
Output=b-l-4.log
Initial command:
/usr/g03/l1.exe /home/wuping/zuoye/Gau-10969.inp -scrdir=/home/wuping/zuoye/
Entering Link 1 = /usr/g03/l1.exe PID=    10970.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
               All Rights Reserved.

This is the Gaussian(R) 03 program.  It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under DFARS:

                  RESTRICTED RIGHTS LEGEND

Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
252.227-7013.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.

Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


  *********************************************
Gaussian 03:  x86-Linux-G03RevB.03 4-May-2003
               4-Feb-2002
*********************************************
%chk=b-l-4.chk
--------------------------
# B3LYP/6-31G* pop=nboread
--------------------------
1/38=1/1;
2/17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1,40=1/1,7;
99/5=1,9=1/99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1


Stoichiometry C67H10O4
Framework group  C1[X(C67H10O4)]
Deg. of freedom 237
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
The electronic state of the initial guess is 1-A.
Warning!  Cutoffs for single-point calculations used.
Requested convergence on RMS density matrix=1.00D-04 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-02.
Requested convergence on          energy=5.00D-05.
No special actions if energy rises.
SCF Done:  E(RB+HF-LYP) =  -2859.82458630    A.U. after 19 cycles
         Convg  = 0.3413D-06          -V/T =  2.0096
         S**2 = 0.0000

**********************************************************************

         Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:

      Condensed to atoms (all electrons):
Mulliken atomic charges:

Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  = 30351.7771
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.3315 Y=    0.0000 Z=    0.0001  Tot=    2.3315
Quadrupole moment (field-independent basis, Debye-Ang):
XX=  -364.5773 YY=  -377.2685 ZZ=  -399.6138
XY=    0.0002 XZ= -0.0013 YZ=    2.3613
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 15.9092 YY=    3.2180 ZZ= -19.1272
XY=    0.0002 XZ= -0.0013 YZ=    2.3613
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=  -417.6751  YYY=    0.0020  ZZZ= -0.0004  XYY=  -145.2168
  XXY= -0.0041  XXZ= -0.0044  XZZ= -13.5748  YZZ=    0.0021
  YYZ= -0.0018  XYZ= -9.7222
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-21910.7113 YYYY=-10490.0133 ZZZZ= -9033.8742 XXXY=    0.0140
XXXZ= -0.0269 YYYX=    0.0112 YYYZ= -36.1604 ZZZX= -0.0112
ZZZY= 15.3821 XXYY= -5195.7357 XXZZ= -5694.4000 YYZZ= -3280.4506
XXYZ= 17.0467 YYXZ=    0.0073 ZZXY=    0.0025
N-N= 1.121952905651D+04 E-N=-2.907020959512D+04  KE= 2.832715827268D+03
Insufficient memory for a single shell combination in PrsMar called from PRISM:
LenV=    207646 MaxCom=       -28
Error termination via Lnk1e in /usr/g03/l601.exe at Mon Feb  4 20:39:56 2002.
Job cpu time:  0 days  6 hours 25 minutes 37.2 seconds.
File lengths (MBytes):  RWF= 620 Int=    0 D2E=    0 Chk=    28 Scr=    1

赞一下

回复此楼

6楼2008-05-10 11:07:34

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖