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ldzh0531

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专业: 理论和计算化学

[求助] G09计算问题

运行了3天的G09中断了，提示信息：
not enough memory for semdirect, short by -42909592
not enough memory for fully direct, short by 201416360
not enough resources for E2 calculations
Error termination via lnk1e in E:\G09w\l906.exe
请问是什么原因，怎么改？
还有，我看到的一篇文献用的是def2-QZVP基组。我查了下09，只有QZVP，没有def2-QZVP，不过这个基组好像是TURBOMOLE中的，转入高斯是什么基组呢？

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1楼 2011-11-21 18:36:36

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雨晨田木

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【答案】应助回帖

★ ★ ★ ★ ★
ldzh0531(金币+2): 2011-11-22 11:33:32
ldzh0531(金币+2): 试了不行啊 2011-11-24 19:15:12
小红豆(金币+5): 谢谢交流 2011-11-24 20:10:27

错误信息里不是说了嘛not enough memory ,内存不够啊.去这个网站https://bse.pnl.gov/bse/portal下def2-QZVP,然后用genecp命令的格式输入

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2楼2011-11-22 09:06:58

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xiongb123456

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楼上说的对不够地方了

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3楼2011-11-22 10:12:11

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ldzh0531

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可是我的内存够了呀还500M能用呢

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4楼2011-11-22 11:29:55

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ldzh0531

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2楼: Originally posted by 雨晨田木 at 2011-11-22 09:06:58:
错误信息里不是说了嘛not enough memory ,内存不够啊.去这个网站https://bse.pnl.gov/bse/portal下def2-QZVP,然后用genecp命令的格式输入

网站上只有gaussian94的我要的是09的转到09上用不了还有09的么？发个，谢了！！！

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5楼2011-11-24 19:16:47

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雨晨田木

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【答案】应助回帖

★ ★ ★
zhou2009(金币+3): 2011-11-25 09:32:22
ldzh0531(金币+2): 试了不行呢 2011-11-25 11:50:22

gaussian基组的格式从来都是一样的，你输入文件可能没搞对
你参考下面这个例子：
v1.2.2

!  aug-cc-pVTZ-PP  EMSL  Basis Set Exchange Library 13/10/11 04:48
! Elements                            References
! --------                            ----------
! Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys. 119, 11099 (2003).
! Se-Kr, Te-Xe, Po-Rn  : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and
! M. Dolg, J. Chem. Phys. 119, 11113 (2003).
! Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
! Y Zr Nb Mo Tc Ru Rh Pd    : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
! I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
!

! Elements                            References
! --------                            ----------
! Ga-As,In-Sb, Tl-Bi : K.A. Peterson, J. Chem. Phys., 119, 11099 (2003).
! Se-Kr, Te-Xe, Po-Rn  : K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., 119, 11113 (2003).
! Cu, Zn, Pd, Ag, Au, Hg: K.A. Peterson and C. Puzzarini, Theor. Chem. Acc., 114, 283 (2005)
! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
! I : K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
!

****
Hg    0
S 9 1.00
   98.3058000             0.0010330
   19.6406000          -0.1063820
   12.3397000             0.5320730
   7.7478200          -0.5223240
   4.8629100          -0.5373210
   1.5771900             0.8847880
   0.7529260             0.5138340
   0.2351120             0.0294070
   0.1039680          -0.0061590
S 9 1.00
   98.3058000          -0.0003560
   19.6406000             0.0379090
   12.3397000          -0.2000130
   7.7478200             0.2240930
   4.8629100             0.1793740
   1.5771900          -0.4508330
   0.7529260          -0.3390550
   0.2351120             0.2934140
   0.1039680             0.6446280
S 9 1.00
   98.3058000          -0.0002170
   19.6406000          -0.0440670
   12.3397000             0.2876950
   7.7478200          -0.1894760
   4.8629100          -0.7807040
   1.5771900             2.1756040
   0.7529260          -0.8865840
   0.2351120          -1.8749170
   0.1039680             1.2470530
S 9 1.00
   98.3058000          -0.0020930
   19.6406000             0.1557830
   12.3397000          -0.7951410
   7.7478200             0.9970540
   4.8629100             0.5928610
   1.5771900          -4.4071970
   0.7529260             5.2898370
   0.2351120          -2.8866330
   0.1039680             0.3158740
S 1 1.00
   0.0434000             1.0000000
S 1 1.00
   0.0181000             1.0000000
P 8 1.00
   21.4065000          -0.0128370
   13.3929000             0.0865310
   6.5102100          -0.3080410
   1.8222200             0.5327940
   0.9265070             0.4822070
   0.4550820             0.1546950
   0.1927600             0.0132010
   0.0786890             0.0005850
P 8 1.00
   21.4065000             0.0026690
   13.3929000          -0.0218770
   6.5102100             0.0865390
   1.8222200          -0.1847680
   0.9265070          -0.1773950
   0.4550820             0.0009770
   0.1927600             0.3536030
   0.0786890             0.5435820
P 8 1.00
   21.4065000             0.0061400
   13.3929000          -0.0480560
   6.5102100             0.1891060
   1.8222200          -0.4381190
   0.9265070          -0.4321930
   0.4550820             0.4570570
   0.1927600             0.6953570
   0.0786890             0.1420160
P 8 1.00
   21.4065000             0.0130140
   13.3929000          -0.0890970
   6.5102100             0.3480200
   1.8222200          -1.2184470
   0.9265070             0.1232280
   0.4550820             1.6284380
   0.1927600          -0.7824510
   0.0786890          -0.5112540
P 1 1.00
   0.0317290             1.0000000
P 1 1.00
   0.0128000             1.0000000
D 7 1.00
   86.9881000             0.0000580
   11.9913000             0.0127790
   6.9364800          -0.0689630
   2.0864100             0.2415630
   1.0766400             0.3878580
   0.5311530             0.3454410
   0.2488080             0.1915090
D 7 1.00
   86.9881000             0.0000500
   11.9913000             0.0192460
   6.9364800          -0.1034870
   2.0864100             0.4847690
   1.0766400             0.5069510
   0.5311530          -0.3625720
   0.2488080          -0.5729800
D 7 1.00
   86.9881000          -0.0000430
   11.9913000             0.0337600
   6.9364800          -0.1746100
   2.0864100             1.2017020
   1.0766400          -0.5030930
   0.5311530          -1.1299990
   0.2488080             0.7749310
D 1 1.00
   0.1081700             1.0000000
D 1 1.00
   0.0470000             1.0000000
F 1 1.00
   1.5814000             1.0000000
F 1 1.00
   0.5423000             1.0000000
F 1 1.00
   0.2182000             1.0000000
G 1 1.00
   1.3737000             1.0000000
G 1 1.00
   0.6361000             1.0000000
****
! ELEMENTS                   REFERENCES
! ---------                      ----------
! O: B. Metz and H. Stoll, private communication (KAP)
! Tl: B. Metz, M. Schweizer, H. Stoll, M. Dolg, W. Liu, Theor. Chem. Acc. 104, 22 (2000).
! Ga-As, In-Sb, Pb-Bi: B. Metz, H. Stoll, M. Dolg, J. Chem. Phys. 113, 2563 (2000).
! Se-Kr, Te-Xe, Po-Rn: K.A. Peterson, D. Figgen, E. Goll, H. Stoll, and M. Dolg, J. Chem. Phys., in press (2003).
! Cu, Zn, Ag, Cd, Au, Hg: D. Figgen, G. Rauhut, M. Dolg, and H. Stoll, Chem. Phys. 311, 227 (2005).
! Y Zr Nb Mo Tc Ru Rh Pd : K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd, Journal of Chemical Physics 126, 124101 (2007).
! I: K. A. Peterson, B. C. Shepler, D. Figgen, H. Stoll, On the spectroscopic and thermochemical properties of ClO, BrO, IO, and their anions, Journal of Physical Chemistry A 110, 13877 (2006).
! Hf Ta W Re Os Ir Pt: D. Figgen, K.A. Peterson, M. Dolg, and H. Stoll, Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt, Journal of Chemical Physics 130, 164108 (2009).
!

HG    0
HG-ECP    5    60
h-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    12.4130710          275.7747970
2    6.8979130          49.2678980
p-ul potential
  4
2    11.3103200          80.5069840
2    10.2107730          161.0348240
2    5.9398040             9.0834160
2    5.0197550          18.3677730
d-ul potential
  4
2    8.4078950          51.1372560
2    8.2140860          76.7074590
2    4.0126120             6.5618210
2    3.7953980             9.8180700
f-ul potential
  2
2    3.2731060             9.4290010
2    3.2083210          12.4948560
g-ul potential
  2
2    4.4852960          -6.3384140
2    4.5132000          -8.0998630
End

这是aug-cc-pvtz-pp基组从网站上下载的文件。

下面修改过格式的输入文件：
%chk=/scratch/Hg-TP-bsse-aug.chk
# b3lyp/Genecp Counterpoise=5

Hg-TP-1S

2,1,0,1,0,1,0,1,0,1,2,1
H                1.89086900 2.82225600 0.31595600 1
H                2.97116800 1.93640400 -0.38648600 1
O                2.11863000 1.90252100 0.08630100 1
H                3.05579100 -1.80714400 -0.61110900 2
H                2.53176000 -1.44782400 -2.03925200 2
O                2.44253600 -1.22306900 -1.09458900 2
H                2.08794400 -0.06418800 2.63166000 3
H                1.11371500 -1.28517200 2.73444800 3
O                1.47643300 -0.62337000 2.11756200 3
S                -1.76396900 -0.12993700 -1.03712700 4
Hg                0.66292000 0.00266100 -0.03983100 5
C                -2.59404300 -1.27804300 0.03531700 4
C                -3.51785700 -0.62371600 0.78028200 4
C                -3.52573400 0.81537600 0.58299600 4
C                -2.60802400 1.25476100 -0.31200700 4
H                -2.41655900 -2.34059900 -0.07848800 4
H                -4.20854800 -1.13692700 1.44250400 4
H                -4.22223800 1.48079900 1.08403400 4
H                -2.44082700 2.24960700 -0.70649600 4

C H O S 0
aug-cc-pvtz
****
Hg    0
S 9 1.00
   98.3058000             0.0010330
   19.6406000          -0.1063820
   12.3397000             0.5320730
   7.7478200          -0.5223240
   4.8629100          -0.5373210
   1.5771900             0.8847880
   0.7529260             0.5138340
   0.2351120             0.0294070
   0.1039680          -0.0061590
S 9 1.00
   98.3058000          -0.0003560
   19.6406000             0.0379090
   12.3397000          -0.2000130
   7.7478200             0.2240930
   4.8629100             0.1793740
   1.5771900          -0.4508330
   0.7529260          -0.3390550
   0.2351120             0.2934140
   0.1039680             0.6446280
S 9 1.00
   98.3058000          -0.0002170
   19.6406000          -0.0440670
   12.3397000             0.2876950
   7.7478200          -0.1894760
   4.8629100          -0.7807040
   1.5771900             2.1756040
   0.7529260          -0.8865840
   0.2351120          -1.8749170
   0.1039680             1.2470530
S 9 1.00
   98.3058000          -0.0020930
   19.6406000             0.1557830
   12.3397000          -0.7951410
   7.7478200             0.9970540
   4.8629100             0.5928610
   1.5771900          -4.4071970
   0.7529260             5.2898370
   0.2351120          -2.8866330
   0.1039680             0.3158740
S 1 1.00
   0.0434000             1.0000000
S 1 1.00
   0.0181000             1.0000000
P 8 1.00
   21.4065000          -0.0128370
   13.3929000             0.0865310
   6.5102100          -0.3080410
   1.8222200             0.5327940
   0.9265070             0.4822070
   0.4550820             0.1546950
   0.1927600             0.0132010
   0.0786890             0.0005850
P 8 1.00
   21.4065000             0.0026690
   13.3929000          -0.0218770
   6.5102100             0.0865390
   1.8222200          -0.1847680
   0.9265070          -0.1773950
   0.4550820             0.0009770
   0.1927600             0.3536030
   0.0786890             0.5435820
P 8 1.00
   21.4065000             0.0061400
   13.3929000          -0.0480560
   6.5102100             0.1891060
   1.8222200          -0.4381190
   0.9265070          -0.4321930
   0.4550820             0.4570570
   0.1927600             0.6953570
   0.0786890             0.1420160
P 8 1.00
   21.4065000             0.0130140
   13.3929000          -0.0890970
   6.5102100             0.3480200
   1.8222200          -1.2184470
   0.9265070             0.1232280
   0.4550820             1.6284380
   0.1927600          -0.7824510
   0.0786890          -0.5112540
P 1 1.00
   0.0317290             1.0000000
P 1 1.00
   0.0128000             1.0000000
D 7 1.00
   86.9881000             0.0000580
   11.9913000             0.0127790
   6.9364800          -0.0689630
   2.0864100             0.2415630
   1.0766400             0.3878580
   0.5311530             0.3454410
   0.2488080             0.1915090
D 7 1.00
   86.9881000             0.0000500
   11.9913000             0.0192460
   6.9364800          -0.1034870
   2.0864100             0.4847690
   1.0766400             0.5069510
   0.5311530          -0.3625720
   0.2488080          -0.5729800
D 7 1.00
   86.9881000          -0.0000430
   11.9913000             0.0337600
   6.9364800          -0.1746100
   2.0864100             1.2017020
   1.0766400          -0.5030930
   0.5311530          -1.1299990
   0.2488080             0.7749310
D 1 1.00
   0.1081700             1.0000000
D 1 1.00
   0.0470000             1.0000000
F 1 1.00
   1.5814000             1.0000000
F 1 1.00
   0.5423000             1.0000000
F 1 1.00
   0.2182000             1.0000000
G 1 1.00
   1.3737000             1.0000000
G 1 1.00
   0.6361000             1.0000000
****

HG    0
HG-ECP    5    60
h-ul potential
  1
2    1.0000000             0.0000000
s-ul potential
  2
2    12.4130710          275.7747970
2    6.8979130          49.2678980
p-ul potential
  4
2    11.3103200          80.5069840
2    10.2107730          161.0348240
2    5.9398040             9.0834160
2    5.0197550          18.3677730
d-ul potential
  4
2    8.4078950          51.1372560
2    8.2140860          76.7074590
2    4.0126120             6.5618210
2    3.7953980             9.8180700
f-ul potential
  2
2    3.2731060             9.4290010
2    3.2083210          12.4948560
g-ul potential
  2
2    4.4852960          -6.3384140
2    4.5132000          -8.0998630

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6楼2011-11-25 09:29:21

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

ldzh0531

木虫 (小有名气)

应助: 46 (小学生)
金币: 2014
散金: 5
红花: 3
帖子: 277
在线: 33.1小时
虫号: 1130043
注册: 2010-10-23
专业: 理论和计算化学

引用回帖:

6楼: Originally posted by 雨晨田木 at 2011-11-25 09:29:21:
gaussian基组的格式从来都是一样的，你输入文件可能没搞对
你参考下面这个例子：
v1.2.2

! aug-cc-pVTZ-PP EMSL Basis Set Exchange Library 13/10/11 04:48
! Elements ...

我试了，还是不行啊。我把输入格式写下来，帮我看看哪出错了？
!  6-311G**  EMSL  Basis Set Exchange Library 11/11/24 19:55
! Elements                            References
! --------                            ----------
! H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople,
!          J. Chem. Phys. 72, 650 (1980)
! Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980).
! K  - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom,
!          J. Chem. Phys. 107, 5016 (1997).
! Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis,
!          R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995).
! I    : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys.
!          103, 1878 (1995)
!

! Elements                            References
! --------                            ----------
! H - Ar:  R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72,
!       650 (1980)
!

****
I    0
S 5 1.00
444750.0000000             0.0008900
  66127.0000000             0.0069400
  14815.0000000             0.0360900
4144.9000000             0.1356800
1361.2000000             0.3387800
S 2 1.00
508.4400000             0.4365900
209.5900000             0.1837500
S 1 1.00
   81.9590000             1.0000000
S 1 1.00
   36.8050000             1.0000000
S 1 1.00
   13.4950000             1.0000000
S 1 1.00
   6.8859000             1.0000000
S 1 1.00
   2.5520000             1.0000000
S 1 1.00
   1.2088000             1.0000000
S 1 1.00
   0.2734000             1.0000000
S 1 1.00
   0.1009000             1.0000000
P 4 1.00
2953.6000000             0.0122100
712.6100000             0.0858700
236.7100000             0.2949300
   92.6310000             0.4784900
P 1 1.00
   39.7320000             1.0000000
P 1 1.00
   17.2730000             1.0000000
P 1 1.00
   7.9570000             1.0000000
P 1 1.00
   3.1529000             1.0000000
P 1 1.00
   1.3328000             1.0000000
P 1 1.00
   0.4947000             1.0000000
P 1 1.00
   0.2160000             1.0000000
P 1 1.00
   0.0829300             1.0000000
D 3 1.00
261.9500000             0.0314400
   76.7340000             0.1902800
   27.5510000             0.4724700
D 1 1.00
   10.6060000             1.0000000
D 1 1.00
   3.4217000             1.0000000
D 1 1.00
   1.1370000             1.0000000
D 1 1.00
   0.3020000             1.0000000
****
上面是找到的基组信息

C H O 0
6-311G**
****
I    0
S 5 1.00
444750.0000000             0.0008900
  66127.0000000             0.0069400
  14815.0000000             0.0360900
4144.9000000             0.1356800
1361.2000000             0.3387800
S 2 1.00
508.4400000             0.4365900
209.5900000             0.1837500
S 1 1.00
   81.9590000             1.0000000
S 1 1.00
   36.8050000             1.0000000
S 1 1.00
   13.4950000             1.0000000
S 1 1.00
   6.8859000             1.0000000
S 1 1.00
   2.5520000             1.0000000
S 1 1.00
   1.2088000             1.0000000
S 1 1.00
   0.2734000             1.0000000
S 1 1.00
   0.1009000             1.0000000
P 4 1.00
2953.6000000             0.0122100
712.6100000             0.0858700
236.7100000             0.2949300
   92.6310000             0.4784900
P 1 1.00
   39.7320000             1.0000000
P 1 1.00
   17.2730000             1.0000000
P 1 1.00
   7.9570000             1.0000000
P 1 1.00
   3.1529000             1.0000000
P 1 1.00
   1.3328000             1.0000000
P 1 1.00
   0.4947000             1.0000000
P 1 1.00
   0.2160000             1.0000000
P 1 1.00
   0.0829300             1.0000000
D 3 1.00
261.9500000             0.0314400
   76.7340000             0.1902800
   27.5510000             0.4724700
D 1 1.00
   10.6060000             1.0000000
D 1 1.00
   3.4217000             1.0000000
D 1 1.00
   1.1370000             1.0000000
D 1 1.00
   0.3020000             1.0000000
****

这样不对吗？

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