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To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] HF1D:  Insufficient scratch space for QM(B3LYP/6-31G*)/MM optimization
Date: Fri, 15 Dec 2006 02:28:31 +0800
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Hi, all
 I am doing QM/MM geometry optimization with NWChem5.0. QM methos is 
B3LYP/6-31G*, MM is amber force field. The following is some inforamtion 
about QM region.

--------------------------------------------------------------
             General Information
            -------------------
          SCF calculation type: DFT
          Wavefunction type:  closed shell.
          No. of atoms     :    52
          No. of electrons :   234
           Alpha electrons :   117
            Beta electrons :   117
          Charge           :     2
          Spin multiplicity:     1
          Use of symmetry is: off; symmetry adaption is: off
          Maximum number of iterations: 200
          AO basis - number of functions:   470
                     number of shells:   216
          Convergence on energy requested: 1.00D-06
          Convergence on density requested: 1.00D-05
          Convergence on gradient requested: 5.00D-04
-----------------------------------------------------------------

However, I get the error inforamtion ; 
Could you please tell me how to solve this problem?

------------------------------------------------------------------
      Multipole analysis of the density
     ---------------------------------

     L   x y z        total         alpha         beta         nuclear
     -   - - -        -----         -----         ----         -------
     0   0 0 0      2.000000   -117.000000   -117.000000    236.000000

     1   1 0 0    196.154022 -11217.568384 -11217.568384  22631.290790
     1   0 1 0    146.023542  -8361.989771  -8361.989771  16870.003084
     1   0 0 1    127.564239  -7169.681093  -7169.681093  14466.926425

     2   2 0 0  19179.747883****************************2172583.143248
     2   1 1 0  14320.150227-801793.641703-801793.6417031617907.433633
     2   1 0 1  12520.664274-687777.297598-687777.2975981388075.259470
     2   0 2 0  10558.667147-598782.371223-598782.3712231208123.409592
     2   0 1 1   9314.829358-512515.738234-512515.7382341034346.305826
     2   0 0 2   8136.754489-441819.228631-441819.228631 891775.211751
 HF1D:  Insufficient scratch space.
         needed                  31386412
         allocated               20000000
 ALPHAp:                       1
 IPAIRp:                      73
 Ep    :                     145
 R0    :                    9865
 IJK   :                   10585
 R0C   :                   10649
 P     :                31383209
 RS    :                31383317
 PC    :                31383353
 ff    :                31383461
 Rj    :                31383533

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