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realmanster

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专业: 理论和计算化学

[求助] 高斯计算分子光谱时出错

输入文件命令如下
#p b3lyp/6-311g(d,p) td=(direct,singlet,nstates=40) test

输出文件出错如下
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization:  ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 640 roots to seek: 160 dimension of matrix: 168896
Iteration    1 Dimension 160 NMult 160
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass=  14 NMax= 12.
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12.
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=          1
      NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T
      Omega=  0.000000  0.000000  1.000000  0.000000  0.000000 ICntrl=    0 IOpCl=  0
      NMat0= 12 NMatS0= 12 NMatT0= 0 NMatD0= 12 NMtDS0= 0 NMtDT0= 0
      I1Cent=          0 NGrid=          0.
Symmetry not used in FoFCou.
FMM levels:  10  Number of levels for PrismC: 9
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat= 12 NSing= 12.
NMat=    4 NSing=    4.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass=  14 NMax= 12.
CISAX will form 12 AO SS matrices at one time.
NMat= 12 NSing= 12.
Out-of-memory error in routine After all major allocation (IEnd=    13137784 MxCore=    5956183)
Use %mem=57MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in d:\g09\l914.exe at Fri May 18 23:21:41 2012.
Job cpu time:  0 days 12 hours 52 minutes 49.0 seconds.
File lengths (MBytes):  RWF= 6577 Int=    0 D2E=    0 Chk=    14 Scr=    1

修改了内存大小到60后，又会出错， Use %mem=57MW to provide the minimum amount of memory required to complete this step
57变为六十几再改还是说内存不够。

请高手赐教是什么原因？应如何解决？
看情况会追加金币哦！

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