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xiaochun8790

应助: (幼儿园)
在线:
虫号: 559811

[交流] 【求助】关于gaussian量化计算的问题？有效日期至2009年1月30日

这个gaussian计算可真把我愁坏了！！
我输入的是：

%Chk=04W.chk
# RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE

04W

0 1
            8          0       1.542307 -0.104146 -0.000008
            1          0       0.548260 -0.143505 -0.000134
            1          0       1.731472 0.846034 -0.000009
            7          0    -1.343386 0.002059 -0.000029
            1          0    -1.695701 0.507877 -0.813609
            1          0    -1.823698 -0.897926 -0.000770
            1          0    -1.695088 0.506275 0.814785

1 Nuc 0.0
2 Nuc 0.0
3 Nuc 0.0

3.15 78.39

可是老算不过去，不知怎么回事，希望高手帮忙！！

它的out输出文件是：
Entering Link 1 = C:\G03W\l1.exe PID=    2068.

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.
---------------------------------------------------------------


Cite this work as:
Gaussian 03, Revision B.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.

*********************************************
Gaussian 03:  x86-Win32-G03RevB.01 3-Mar-2003
               03-Dec-2008
*********************************************
%Chk=04W.chk
Default route:  MaxDisk=2000MB
--------------------------------------
# RB3LYP/6-31+G(d) MASSAGE SCRF=DIPOLE
--------------------------------------

Warning!  SCF SP cutoffs with diffuse functions may be unreliable.
Consider SCF=Tight

1/38=1,46=1/1;
2/15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,10=10,11=2,16=1,25=1,30=1,70=4101,72=1,74=-5/1,2,3;
4/7=1/1;
5/5=2,32=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/5=1,9=1/99;
---
04W
---
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
8                   0    1.54231  -0.10415  -0.00001
1                   0    0.54826  -0.14351  -0.00013
1                   0    1.73147 0.84603  -0.00001
7                   0 -1.34339 0.00206  -0.00003
1                   0 -1.6957 0.50788  -0.81361
1                   0 -1.8237 -0.89793  -0.00077
1                   0 -1.69509 0.50628 0.81479

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0       1.542307 -0.104146 -0.000008
2       1          0       0.548260 -0.143505 -0.000134
3       1          0       1.731472 0.846034 -0.000009
4       7          0    -1.343386 0.002059 -0.000029
5       1          0    -1.695701 0.507877 -0.813609
6       1          0    -1.823698 -0.897926 -0.000770
7       1          0    -1.695088 0.506275 0.814785
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  O 0.000000
   2  H 0.994826 0.000000
   3  H 0.968827 1.542458 0.000000
   4  N 2.887647 1.897238 3.188580 0.000000
   5  H 3.394291 2.474147 3.538617 1.020730 0.000000
   6  H 3.458334 2.489043 3.959878 1.020134 1.628918
   7  H 3.393704 2.473645 3.538451 1.020711 1.628395
                  6       7
   6  H 0.000000
   7  H 1.628942 0.000000
Symmetry turned off by external request.
Stoichiometry H5NO
Framework group  C1[X(H5NO)]
Deg. of freedom 15
Full point group                C1    NOp 1
Rotational constants (GHZ): 142.6240925    6.5714593    6.4978656
Standard basis: 6-31+G(d) (6D, 7F)
The nuclear charge for atom 1 has been changed to Z=  0 0.000000
The nuclear charge for atom 2 has been changed to Z=  0 0.000000
The nuclear charge for atom 3 has been changed to Z=  0 0.000000
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned off.
48 basis functions, 84 primitive gaussians, 48 cartesian basis functions
   5 alpha electrons       5 beta electrons
   nuclear repulsion energy       11.8639148317 Hartrees.
NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 Big=F
One-electron integrals computed using PRISM.
NBasis= 48 RedAO= T  NBF= 48
NBsUse= 48 1.00D-06 NBFU= 48
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 6.39D-02 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn=       4 AccDes= 0.00D+00
HarFok:  IExCor= 402 AccDes= 0.00D+00 IRadAn=       4 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Warning:  off-atom basis functions, so minimal bfn integration tests in XC quadrature.
Spurious integrated density or basis function:
NE= 10 NElCor= 0 El error=1.84D-06 rel=1.84D-07 Tolerance=1.00D-03
Shell    8    absolute error=4.00D-01             Tolerance=no limit
Shell    5    signed error=2.73D-01             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in C:\G03W\l401.exe at Wed Dec 03 08:42:32 2008.
Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
File lengths (MBytes):  RWF=    11 Int=    0 D2E=    0 Chk=    18 Scr=    1

希望大家帮我找出错误，帮忙解决它！！

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1楼 2008-12-03 08:50:18

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

spkeey

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 1244.9
散金: 3
帖子: 308
在线: 14小时
虫号: 320174
注册: 2007-03-10
性别: GG
专业: 理论和计算化学

★ ★ ★
zzgyb(金币+3,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

注意这个：
Inaccurate quadrature in CalDSu.

赫赫，加这个 scf=tight nosymm

这个问题是由于积分精度不够（不收敛）导致的。原因很复杂的，也就这个办法，tight，和去掉对称性算全积分。加上后会比较慢，但是可以得到正确答案。如果不加，即使侥幸401过去了。会得到一个特别大的莫名其妙的值。我搞了两个礼拜搞清楚了这个问题。所以现在算BSSE和弱相互作用都加tight。保险点。

还有你加了溶剂，应该添加空穴不然，在算比较不好的结构（TS 等，例如 H 连接了两个原子，不符合价键理论）会错。

例如：
SCRF=(PCM,read,Solvent=Water)

末尾空行，后面加

TABS=298.150 '温度
RADII=UAHF '空穴

[ Last edited by spkeey on 2008-12-4 at 19:46 ]