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leohhq

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[交流] 【求助】AMD4核电脑,g03安装完后运行作业出错,请求帮助

刚刚安装好电脑,是AMD4核的,安装的gaussian 03版本D.01,但是作业报错,请教高手解答,错误信息如下:

.......................................................上面省略
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0       0.000000 0.000000 0.110812
2       1          0       0.000000 0.783976 -0.443248
3       1          0       0.000000 -0.783976 -0.443248
---------------------------------------------------------------------
Rotational constants (GHZ): 919.6759591 407.9403280 282.5913753
Leave Link  202 at Wed Jul 29 16:07:54 2009, MaxMem= 67108864 cpu:    0.2
(Enter /home/hehq/Software/g03/l301.exe)
Standard basis: 6-311G(d,p) (5D, 7F)
There are 14 symmetry adapted basis functions of A1  symmetry.
There are    2 symmetry adapted basis functions of A2  symmetry.
There are    5 symmetry adapted basis functions of B1  symmetry.
There are    9 symmetry adapted basis functions of B2  symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
30 basis functions, 48 primitive gaussians, 31 cartesian basis functions
   5 alpha electrons       5 beta electrons
   nuclear repulsion energy       9.1571159804 Hartrees.
IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX=  0.200000
ScaDFX=  0.800000  0.720000  1.000000  0.810000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F
Leave Link  301 at Wed Jul 29 16:07:55 2009, MaxMem= 67108864 cpu:    0.1
(Enter /home/hehq/Software/g03/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt

到这里作业就直接停了,不知道是什么原因,是机器的问题,还是安装过程的问题,还是版本的问题,别人inter的CPU安装就没有问题.

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