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rainyxiao

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[求助] g09 No pseudopotential on this center? 已查過(guò)相關(guān)文獻(xiàn)

輸入文件如下：
%mem=6GB
%nproc=8
%chk=CuCL4.chk
# opt b3lyp/gen pseudo=read geom=connectivity

CuCl4

0 2
Cu             -3.43971614 0.65602836 0.00000000
Cl             -2.71974085 -1.38044791 0.00000000
Cl             -2.71970368 1.67425274 -1.76363294
Cl             -5.59971614 0.65605497 0.00000000
Cl             -2.71970368 1.67425274 1.76363294

1 2 1.0 3 1.0 4 1.0 5 1.0
2
3
4
5

Cl 0
6-31g
****
Cu 0
lanl2dz
****

Cu 0
lanl2dz

輸出文件：
Number    Number    Electrons    Momentum    of R    Exponent       Coefficient SO-Coeffient
======================================================================================================
1       29          19
                                    D and up
                                                   1    511.9951763    -10.00000000 0.00000000
                                                   2    93.2801074    -72.55482820 0.00000000
                                                   2    23.2206669    -12.74502310 0.00000000
                                    S - D
                                                   0    173.1180854       3.00000000 0.00000000
                                                   1    185.2419886    23.83518250 0.00000000
                                                   2    73.1517847    473.89304880 0.00000000
                                                   2    14.6884157    157.63458230 0.00000000
                                    P - D
                                                   0    100.7191369       5.00000000 0.00000000
                                                   1    130.8345665       6.49909360 0.00000000
                                                   2    53.8683720    351.46053950 0.00000000
                                                   2    14.0989469    85.50160360 0.00000000
2       17
                                 No pseudopotential on this center.
3       17
                                 No pseudopotential on this center.
4       17
                                 No pseudopotential on this center.
======================================================================================================

命令時(shí)顯示：
Error: illegal instruction, illegal opcode
rax ffffffffffffffff, rbx 0000000000000008, rcx 0000000000000001
rdx 0000002a9558b188, rsp 0000007fbfe13e10, rbp 0000007fbfe13e10
rsi 0000002a9558b188, rdi ffffffffffffffff, r8  0000002a9558b190
r9  0000002a9558b190, r10 0000002a9558b190, r11 0000000000000008
r12 0000000000000009, r13 0000000000000009, r14 0000002a9558b500
r15 0000002a9558b0f8
  --- traceback not available

網(wǎng)上有人說(shuō)空行問(wèn)題，我試過(guò)空了一行，兩行，三行，都不行...
然后我也把隱藏空格的去掉了，但還是不行
請(qǐng)問(wèn)誰(shuí)知道怎么解決這個(gè)問(wèn)題？謝謝啦

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【求助】請(qǐng)各位大俠看看這個(gè)gaussian為啥不能運(yùn)行已經(jīng)有17人回復(fù)

然后怎樣

1樓 2013-10-26 20:31:34

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rainyxiao

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引用回帖:

4樓: Originally posted by hairan at 2013-10-27 12:38:40
我看你這個(gè)體系也沒(méi)什么保密的，請(qǐng)上傳完整的輸入輸出文件。
另外，你直接用B3LYP/6-31G計(jì)算CuCl4，不用混合基組試試看...

我就是想打算試試運(yùn)行，所以隨便寫(xiě)了個(gè)分子。
直接用B3LYP/6-31G計(jì)算CuCl4，也不行，太奇怪了。
輸入文件：
# opt  B3LYP/6-31G

CuCl4

-2 2
Cu             -3.43971614 0.65602836 0.00000000
Cl             -2.71974085 -1.38044791 0.00000000
Cl             -2.71970368 1.67425274 -1.76363294
Cl             -5.59971614 0.65605497 0.00000000
Cl             -2.71970368 1.67425274 1.76363294

輸出文件：

~Entering Gaussian System, Link 0=g09
Input=CuCl4-2.com
Output=CuCl4-2.log
Initial command:
/home/msi/g09//g09/l1.exe /home/msi/g09//g09/scratch/Gau-19298.inp -scrdir=/home/msi/g09//g09
/scratch/
Entering Link 1 = /home/msi/g09//g09/l1.exe PID=    19299.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
         Gaussian, Inc.  All Rights Reserved.

This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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 FAR:

                  RESTRICTED RIGHTS LEGEND

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

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

---------------------------------------------------------------
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 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.

******************************************
Gaussian 09:  EM64L-G09RevC.01 23-Sep-2011
            28-Oct-2013
******************************************
-----------------
# opt B3LYP/6-31G
-----------------
1/14=-1,18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-----
CuCl4
-----
Charge = -2 Multiplicity = 2
Symbolic Z-Matrix:
Cu                -3.43972 0.65603 0.
Cl                -2.71974  -1.38045 0.
Cl                -2.7197 1.67425  -1.76363
Cl                -5.59972 0.65605 0.
Cl                -2.7197 1.67425 1.76363

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                2.16          estimate D2E/DX2             !
! R2 R(1,3)                2.16          estimate D2E/DX2             !
! R3 R(1,4)                2.16          estimate D2E/DX2             !
! R4 R(1,5)                2.16          estimate D2E/DX2             !
! A1 A(2,1,3)             109.4712       estimate D2E/DX2             !
! A2 A(2,1,4)             109.4712       estimate D2E/DX2             !
! A3 A(2,1,5)             109.4712       estimate D2E/DX2             !
! A4 A(3,1,4)             109.4712       estimate D2E/DX2             !
! A5 A(3,1,5)             109.4713       estimate D2E/DX2             !
! A6 A(4,1,5)             109.4712       estimate D2E/DX2             !
! D1 D(2,1,4,3)          -120.0          estimate D2E/DX2             !
! D2 D(2,1,5,3)          120.0          estimate D2E/DX2             !
! D3 D(2,1,5,4)          -120.0          estimate D2E/DX2             !
! D4 D(3,1,5,4)          120.0          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=    24 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       29          0    -3.439716 0.656028 0.000000
   2       17          0    -2.719741 -1.380448 0.000000
   3       17          0    -2.719704 1.674253 -1.763633
   4       17          0    -5.599716 0.656055 0.000000
   5       17          0    -2.719704 1.674253 1.763633
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  Cu 0.000000
   2  Cl 2.160000 0.000000
   3  Cl 2.160000 3.527265 0.000000
   4  Cl 2.160000 3.527265 3.527265 0.000000
   5  Cl 2.160000 3.527265 3.527266 3.527265 0.000000
Fill:  no match for NOp=  2 IAt= 2 RMin= 3.55D+00
Fill:  no match for NOp=  2 IAt= 3 RMin= 3.35D+00
Fill:  no match for NOp=  2 IAt= 4 RMin= 3.36D+00
Fill:  no match for NOp=  2 IAt= 5 RMin= 3.12D+00
Error permuting atoms in Fill, NOp=  2 RMinMx= 3.55D+00 LPerm:
1 0 0 0 0
Symmetry turned off:
Internal error in symmetry package.
Rotational constants (GHZ):    1.1616082    1.1616081    1.1616076
Standard basis: 6-31G (6D, 7F)

難不成真的是被其他給殺了？還是因?yàn)闄?quán)限問(wèn)題？我不是用root用戶裝的。
~
~

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然后怎樣

7樓2013-10-28 10:21:50

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hairan

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【答案】應(yīng)助回帖

★ ★ ★ ★
感謝參與，應(yīng)助指數(shù) +1
gkf高: 金幣+4 2013-10-27 20:50:57

No pseudopotential on this center
這句話不是出錯(cuò)信息，你的體系只有Cu需要贗勢(shì)，另外幾個(gè)原子都是Cl，使用6-31G是沒(méi)有贗勢(shì)的。

當(dāng)前出錯(cuò)信息貌似Gaussian軟件之外的問(wèn)題導(dǎo)致的，比如硬盤(pán)滿了或者你系統(tǒng)中有什么進(jìn)程把Gaussian軟件給誤殺了。

還有，你的電荷和自旋多重度好像設(shè)置的不對(duì)。
如果是2價(jià)銅，上了四個(gè)Cl離子后應(yīng)該是-2價(jià)，那么應(yīng)該是-2 2
如果是1價(jià)銅，上了四個(gè)Cl離子后應(yīng)該是-3價(jià)，那么應(yīng)該是-3 1

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2樓2013-10-26 23:44:36

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rainyxiao

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引用回帖:

2樓: Originally posted by hairan at 2013-10-26 23:44:36
No pseudopotential on this center
這句話不是出錯(cuò)信息，你的體系只有Cu需要贗勢(shì)，另外幾個(gè)原子都是Cl，使用6-31G是沒(méi)有贗勢(shì)的。

當(dāng)前出錯(cuò)信息貌似Gaussian軟件之外的問(wèn)題導(dǎo)致的，比如硬盤(pán)滿了或者你系統(tǒng)中有什 ...

謝謝hairan回答，可是我如果運(yùn)行非混合基組的就沒(méi)問(wèn)題。

輸入文件：
#p  B3LYP/6-31G(d,p) opt

100923: water

0 1
O    0.000000    0.000000    0.000000
H    0.000000    0.000000    0.950000
H    0.895669    0.000000 -0.316667

這樣一切正常。但一旦混合基組就有問(wèn)題了，是不是在混合基組上有什么出錯(cuò)了？還是運(yùn)行時(shí)調(diào)用的時(shí)候出錯(cuò)了？

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然后怎樣

3樓2013-10-27 09:24:23

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hairan

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【答案】應(yīng)助回帖

引用回帖:

3樓: Originally posted by rainyxiao at 2013-10-27 09:24:23
謝謝hairan回答，可是我如果運(yùn)行非混合基組的就沒(méi)問(wèn)題。

輸入文件：
#p  B3LYP/6-31G(d,p) opt

100923: water

0 1
O    0.000000    0.000000    0.000000
H    0.000000    0.000000    ...

我看你這個(gè)體系也沒(méi)什么保密的，請(qǐng)上傳完整的輸入輸出文件。
另外，你直接用B3LYP/6-31G計(jì)算CuCl4，不用混合基組試試看

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4樓2013-10-27 12:38:40

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[論文投稿] 申請(qǐng)回稿延期一個(gè)月，編輯同意了。但系統(tǒng)上的時(shí)間沒(méi)變，給編輯又寫(xiě)郵件了，沒(méi)回復(fù) 10+3	wangf9518 2026-03-17	4/200	2026-03-19 23:55 by babero
[考研] 307求調(diào)劑 +9	冷笙123 2026-03-17	9/450	2026-03-19 22:44 by 學(xué)員8dgXkO
[考研] 321求調(diào)劑 +8	何潤(rùn)采123 2026-03-18	10/500	2026-03-19 16:46 by 何潤(rùn)采123
[考研] 0817調(diào)劑 +3	沒(méi)有答案_ 2026-03-14	3/150	2026-03-19 09:51 by Xu de nuo
[考研] 本科鄭州大學(xué)物理學(xué)院，一志愿華科070200學(xué)碩，346求調(diào)劑 +4	我不是一根蔥 2026-03-18	4/200	2026-03-19 09:11 by 浮云166
[考研] 0703化學(xué) 305求調(diào)劑 +4	FY_yy 2026-03-14	4/200	2026-03-19 05:54 by anny19840123
[考研] 311求調(diào)劑 +4	冬十三 2026-03-18	4/200	2026-03-18 21:47 by 盡舜堯1
[考研] 收復(fù)試調(diào)劑生 +4	雨后秋荷 2026-03-18	4/200	2026-03-18 14:16 by elevennnne
[考研] 278求調(diào)劑 +5	煙火先于春 2026-03-17	5/250	2026-03-18 08:43 by 星空星月
[考研] 308求調(diào)劑 +4	是Lupa啊 2026-03-16	4/200	2026-03-17 17:12 by ruiyingmiao
[考研] 275求調(diào)劑 +4	太陽(yáng)花天天開(kāi)心 2026-03-16	4/200	2026-03-17 10:53 by 功夫瘋狂
[考研] 070303 總分349求調(diào)劑 +3	LJY9966 2026-03-15	5/250	2026-03-16 14:24 by xwxstudy
[考研] 0703化學(xué)調(diào)劑 290分有科研經(jīng)歷，論文在投 +7	膩膩gk 2026-03-14	7/350	2026-03-16 10:12 by houyaoxu
[考研] 26考研一志愿中國(guó)石油大學(xué)(華東)305分求調(diào)劑 +3	嘉年新程 2026-03-15	3/150	2026-03-15 13:58 by 哈哈哈哈嘿嘿嘿
[考研] 289求調(diào)劑 +4	這么名字咋樣 2026-03-14	6/300	2026-03-14 18:58 by userper