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nongchaoer1852

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应助: 0 (幼儿园)
金币: 1149.6
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虫号: 658858
注册: 2008-11-20
专业: 有机高分子功能材料

[交流] 【求助】【求助】zindo算激发能出错

输入文件关键词为：
%chk=Zd-bssi-aabs.chk
%mem=8GB
%nproclinda=1
%nproc=8
#p zindo=(direct,nstates=40) iop(6/7=3) gfinput

Zd-bssi-aabs

0 1
分子坐标
出错信息
There are 320 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
320 basis functions,  1920 primitive gaussians, 320 cartesian basis functions
167 alpha electrons    167 beta electrons
   nuclear repulsion energy    3960.5820151883 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
ScaDFX=  1.000000  1.000000  1.000000  1.000000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
Leave Link  301 at Fri May 29 23:30:49 2009, MaxMem= 1073741824 cpu:    0.3
(Enter /public1/soft/Gauss03/E01-EM64T/g03/l302.exe)
Do NDO integrals.
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.
Generate ZINDO/S integrals.
Missing ZINDO/S parameters for atomic number 14.
Error termination via Lnk1e in /public1/soft/Gauss03/E01-EM64T/g03/l302.exe at Fri May 29 23:30:57 2009.
Job cpu time:  0 days  0 hours  0 minutes 35.9 seconds.

请教大侠，万分感谢

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