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标题: Gaussian频率计算中断求助 [打印本页]

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Author: LifeForRent 时间: 2015-5-13 15:37
标题: Gaussian频率计算中断求助
高斯小白现在做毕业设计以下是优化的白藜芦醇糖苷的阳离子自由基输出结果出现的问题是提交学校的服务器，老是算不完，是不是我的构型有问题。请各位大神解惑，不胜感激。
Entering Gaussian System, Link 0=g09
Input=opt-Bg1-3OHyang3.gjf
Output=opt-Bg1-3OHyang3.log
Initial command:
/home/chem/g09/l1.exe /home/chem/g09/scratch/Gau-18269.inp -scrdir=/home/chem/g09/scratch/
Entering Link 1 = /home/chem/g09/l1.exe PID=    18271.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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.

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Cite this work as:
Gaussian 09, Revision A.02,
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, 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, 2009.

******************************************
Gaussian 09:  EM64L-G09RevA.02 11-Jun-2009
            12-May-2015
******************************************
%mem=200MW
%nprocshared=4
Will use up to 4 processors via shared memory.
-------------------------------------------
# freq ub3lyp/6-311g(d,p) geom=connectivity
-------------------------------------------
1/10=4,30=1,38=1,57=2/1,3;
2/12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2/1,2,3;
4//1;
5/5=2,38=5,98=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1/3;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  1 Multiplicity = 1
C                   -1.91851 2.49296  -0.07358
C                   -1.45529 1.19156  -0.04413
C                   -0.07071 0.98263  -0.06865
C                   0.90239 2.04425  -0.05759
C                   0.45291 3.34306  -0.08529
C                   -0.96309 3.63287  -0.1017
H                   -2.97421 2.7247 -0.05134
H                   0.25579  -0.05012  -0.0928
H                   1.13016 4.18735  -0.09231
C                   4.67615  -1.18813 0.02169
C                   6.00524  -1.56026 0.04069
C                   7.00029  -0.56252 0.05224
C                   6.6237 0.80261 0.04463
C                   5.29982 1.15601 0.02553
C                   4.27658 0.16933 0.01228
H                   3.91468  -1.96022 0.01273
H                   6.26989  -2.60826 0.04677
H                   7.41012 1.54642 0.05522
H                   5.04526 2.20819 0.022
O                   -1.42833 4.77193  -0.12216
O                   -2.21598 0.0669 0.03622
O                   8.31097  -0.79343 0.07105
C                   2.31336 1.71779  -0.03905
C                   2.87239 0.47374  -0.00955
H                   2.9689 2.58215  -0.04722
H                   2.22586  -0.39848  -0.00325
C                   8.81147  -2.14059 0.08237
H                   8.50033  -2.67486  -0.81846
H                   8.47448  -2.66928 0.97716
H                   9.89349  -2.04327 0.09764
C                   -3.53415  -0.00445  -0.6049
C                   -3.61741  -1.41264  -1.2301
C                   -3.81036  -2.53932  -0.2028
C                   -4.67751  -0.97536 1.46555
C                   -4.6272 0.19499 0.46289
H                   -4.27739  -3.37006  -0.74319
H                   -2.69332  -1.59978  -1.78537
H                   -5.59274  -0.91471 2.053
H                   -5.57492 0.21748  -0.08086
O                   -4.75609  -2.22242 0.81915
C                   -2.49062  -3.08513 0.38111
H                   -2.73851  -3.86366 1.10844
H                   -1.93142  -2.31099 0.90421
O                   -1.63221  -3.55595  -0.65295
H                   -1.89456  -4.45065  -0.89127
O                   -3.63101  -0.86456 2.41441
H                   -2.79678  -0.75165 1.94253
H                   -4.14504 1.21849 2.0313
O                   -4.45854 1.42642 1.14024
O                   -4.73156  -1.29395  -2.12068
H                   -4.76589  -2.05911  -2.70362
H                   -4.10066 0.59695  -2.32346
O                   -3.58478 0.97045  -1.59125

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry C21H23O9(1+)
Framework group  C1[X(C21H23O9)]
Deg. of freedom 153
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
---------------------------------------------------------------------
   1       6          0    -1.918509 2.492957 -0.073576
   2       6          0    -1.455289 1.191556 -0.044129
   3       6          0    -0.070711 0.982633 -0.068651
   4       6          0       0.902392 2.044249 -0.057591
   5       6          0       0.452908 3.343058 -0.085292
   6       6          0    -0.963094 3.632869 -0.101704
   7       1          0    -2.974210 2.724701 -0.051335
   8       1          0       0.255794 -0.050121 -0.092804
   9       1          0       1.130156 4.187351 -0.092306
   10       6          0       4.676150 -1.188130 0.021688
   11       6          0       6.005243 -1.560256 0.040693
   12       6          0       7.000290 -0.562520 0.052235
   13       6          0       6.623701 0.802610 0.044629
   14       6          0       5.299824 1.156013 0.025527
   15       6          0       4.276577 0.169329 0.012277
   16       1          0       3.914682 -1.960216 0.012727
   17       1          0       6.269891 -2.608264 0.046770
   18       1          0       7.410115 1.546418 0.055217
   19       1          0       5.045257 2.208186 0.022000
   20       8          0    -1.428329 4.771928 -0.122163
   21       8          0    -2.215982 0.066898 0.036224
   22       8          0       8.310971 -0.793428 0.071052
   23       6          0       2.313364 1.717786 -0.039047
   24       6          0       2.872390 0.473740 -0.009548
   25       1          0       2.968901 2.582151 -0.047223
   26       1          0       2.225864 -0.398476 -0.003253
   27       6          0       8.811473 -2.140594 0.082373
   28       1          0       8.500327 -2.674858 -0.818459
   29       1          0       8.474479 -2.669278 0.977158
   30       1          0       9.893485 -2.043274 0.097643
   31       6          0    -3.534154 -0.004453 -0.604897
   32       6          0    -3.617413 -1.412636 -1.230095
   33       6          0    -3.810361 -2.539315 -0.202796
   34       6          0    -4.677514 -0.975356 1.465549
   35       6          0    -4.627197 0.194985 0.462885
   36       1          0    -4.277392 -3.370060 -0.743188
   37       1          0    -2.693321 -1.599777 -1.785370
   38       1          0    -5.592736 -0.914712 2.053003
   39       1          0    -5.574924 0.217478 -0.080859
   40       8          0    -4.756092 -2.222420 0.819154
   41       6          0    -2.490615 -3.085134 0.381111
   42       1          0    -2.738512 -3.863663 1.108439
   43       1          0    -1.931416 -2.310986 0.904208
   44       8          0    -1.632210 -3.555949 -0.652946
   45       1          0    -1.894556 -4.450647 -0.891267
   46       8          0    -3.631007 -0.864562 2.414409
   47       1          0    -2.796779 -0.751648 1.942532
   48       1          0    -4.145044 1.218491 2.031297
   49       8          0    -4.458541 1.426419 1.140237
   50       8          0    -4.731561 -1.293954 -2.120678
   51       1          0    -4.765886 -2.059110 -2.703619
   52       1          0    -4.100664 0.596946 -2.323457
   53       8          0    -3.584781 0.970445 -1.591250
---------------------------------------------------------------------
Rotational constants (GHZ):    0.2472748    0.0612896    0.0524973
Standard basis: 6-311G(d,p) (5D, 7F)
There are 678 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
678 basis functions,  1144 primitive gaussians, 708 cartesian basis functions
110 alpha electrons    110 beta electrons
   nuclear repulsion energy    2912.3825168947 Hartrees.
NAtoms= 53 NActive= 53 NUniq= 53 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 678 RedAO= T  NBF= 678
NBsUse= 678 1.00D-06 NBFU= 678
Harris functional with IExCor=  402 diagonalized for initial guess.
ExpMin= 1.03D-01 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=1 IRadAn=       1 AccDes= 0.00D+00
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       1 IDoV= 1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    500 IOpCl=  0
      NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
      I1Cent=          4 NGrid=          0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Alpha Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A)
Beta  Orbitals:
   Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A)
   Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
               (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
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The electronic state of the initial guess is 1-A.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Integral accuracy reduced to 1.0D-05 until final iterations.
EnCoef did    2 forward-backward iterations
Problem detected with inexpensive integrals.
Switching to full accuracy and repeating last cycle.
EnCoef did 100 forward-backward iterations
EnCoef did 100 forward-backward iterations
EnCoef did    2 forward-backward iterations
Restarting incremental Fock formation.
SCF Done:  E(UB3LYP) =  -1491.12220786    A.U. after 24 cycles
         Convg  = 0.8302D-08          -V/T =  2.0035
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation    0.0000, after    0.0000
DiagDN has N= 678 LTot=  2066 but NE2=    3 cannot use DSYEVD.
Range of M.O.s used for correlation:    1 678
NBasis= 678 NAE= 110 NBE= 110 NFC=    0 NFV=    0
NROrb= 678 NOA= 110 NOB= 110 NVA= 568 NVB= 568

**** Warning!!: The largest alpha MO coefficient is  0.16457889D+02

**** Warning!!: The smallest alpha delta epsilon is  0.26458124D-01

**** Warning!!: The largest beta MO coefficient is  0.16457889D+02

**** Warning!!: The smallest beta delta epsilon is  0.26458124D-01

Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 18 centers at a time, making 3 passes doing MaxLOS=2.
Calling FoFCou, ICntrl=  3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.
Calling FoFCou, ICntrl=  3107 FMM=F I1Cent= 0 AccDes= 0.00D+00.

作者
Author: nkallwar 时间: 2015-5-13 16:18
感觉就是计算资源不够吧，内存太小，基组又大，不妨改成uB3LYP/6-31G(d) 优化结构加频率分析，然后再用6-311G(d,p)算单点能

另外你这个阳离子自由基的自旋多重度怎么会是1呢？有两个自由基么？

作者
Author: sobereva 时间: 2015-5-13 17:44
算频率6-31G*足矣，但要考虑频率校正因子。
如果你的自旋多重度确实没设错，体系是闭壳层的，那么不要写u，这样相比默认的RB3LYP振动分析耗时会增加甚巨。
和构型没关系。

PS：建议修改一下标题，以使得标题可以反映帖子内容，以便于检索和其它人迅速了解帖子内容。

作者
Author: LifeForRent 时间: 2015-5-13 18:13

sobereva 发表于 2015-5-13 17:44
算频率6-31G*足矣，但要考虑频率校正因子。
如果你的自旋多重度确实没设错，体系是闭壳层的，那么不要写u ...

谢谢sob老师指点，我换小基组试一下，很感谢。

作者
Author: LifeForRent 时间: 2015-5-13 18:15

nkallwar 发表于 2015-5-13 16:18
感觉就是计算资源不够吧，内存太小，基组又大，不妨改成uB3LYP/6-31G(d) 优化结构加频率分析，然后再用6-3 ...

我也很纳闷，不过设置时，只有1，3，5，7等单重态可以选择，谢谢你的建议，我尝试一下。

作者
Author: sobereva 时间: 2015-5-13 18:44

LifeForRent 发表于 2015-5-13 18:15
我也很纳闷，不过设置时，只有1，3，5，7等单重态可以选择，谢谢你的建议，我尝试一下。

这说明你体系建得可能有问题，比如少氢原子之类
gview判断你当前的电子数的情况下只能设奇数自旋多重度

作者
Author: LifeForRent 时间: 2015-5-13 18:54

sobereva 发表于 2015-5-13 18:44
这说明你体系建得可能有问题，比如少氢原子之类
gview判断你当前的电子数的情况下只能设奇数自旋多重度

我这个是阳离子自由基，去了一个氢，开闭壳层如何设置呢，sob老师？

作者
Author: sobereva 时间: 2015-5-13 19:32
自旋多重度>1默认就是非限制性开壳层计算。

除非是双自由基，否则自由基体系电子数必须是奇数，你当前体系电子数若非奇数必然是哪里搞错了，氢的数目不对容易造成此问题，必须好好检查结构。

作者
Author: LifeForRent 时间: 2015-5-13 20:02
sob老师，我想给你图片看看，怎么弄？

作者
Author: sobereva 时间: 2015-5-13 20:04
贴图方法在置顶的新人必读里有明确说明。

作者
Author: 杉杉JY 时间: 2023-6-3 10:41
请问你之前提问的频率计算中断问题解决了吗？我也遇到这个问题，而且四个收敛指标都是yes。我文件太大，上传不了

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