gamess下Uhf不收敛

caocao321 · 发表于 Post on 2015-2-5 11:06:13

大家伙，我想在UB3LYP下优化一个分子结构，scf就是总不收敛。具体如下：
ITER EX    TOTAL ENERGY       E CHANGE  DENSITY CHANGE DIIS ERROR    VIR. SHIFT    DAMPING
      * * * INITIATING DIIS PROCEDURE * * *
1  0    -752.8962048442  -752.8962048442 0.329799560 0.271450645    0.000000000    1.000000000
2  1    -754.6898551893 -1.7936503452 0.172961303 0.100260190    0.000000000    1.000000000
3  2    -754.8144474771 -0.1245922878 0.060682214 0.040555409    0.000000000    1.000000000
4  3    -754.8651445192 -0.0506970421 0.017737939 0.008468689    0.000000000    1.000000000
5  4    -754.8679771995 -0.0028326803 0.009229545 0.005894704    0.000000000    1.000000000
6  5    -754.8687275786 -0.0007503791 0.010431156 0.004777752    0.000000000    1.000000000
7  6    -754.8692232421 -0.0004956635 0.013167185 0.003817240    0.000000000    1.000000000
8  7    -754.8696533808 -0.0004301387 0.011616931 0.002597133    0.000000000    1.000000000
9  8    -754.8699049837 -0.0002516028 0.008369220 0.001676907    0.000000000    1.000000000
  10  9    -754.8700404708 -0.0001354871 0.010138923 0.001163453    0.000000000    1.000000000
  11 10    -754.8701584382 -0.0001179674 0.006406596 0.000720073    0.000000000    1.000000000
  12 11    -754.8702028223 -0.0000443841 0.002332788 0.000429963    0.000000000    1.000000000
CONVERGED TO SWOFF, SO DFT CALCULATION IS NOW SWITCHED ON.
      * * * INITIATING DIIS PROCEDURE * * *
  13 12    -759.1392633575 -4.2690605352 0.285179350 0.072144307
  14 13    -759.1275549332    0.0117084243 0.256594261 0.055131968
  15 14    -759.0973823109    0.0301726223 0.080625027 0.074691072
  16 15    -759.2117341086 -0.1143517977 0.095278892 0.028572477
  17 16    -759.2401354795 -0.0284013709 0.014197773 0.009933902
  18 17    -759.2420974293 -0.0019619498 0.011912021 0.004263042
  19 18    -759.2420250120    0.0000724173 0.010807198 0.005799450
  20 19    -759.2426019323 -0.0005769203 0.005521867 0.001200957
  21 20    -759.2426119394 -0.0000100072 0.002734961 0.001480317
  22 21    -759.2426485221 -0.0000365826 0.000639769 0.000213103
      SWDIIS THRESHOLD HAS BEEN REACHED: SWITCHING DIIS OFF.
      ---------------START SECOND ORDER SCF---------------
  23 22    -759.2426491626 -0.0000006405 0.002859423 0.000276732
NEXT ENERGY RISES: SWITCHING SOSCF OFF FOR  5 ITERS, NEW SOGTOL= 2.49E-04
  24 23    -759.2426210771    0.0000280854 0.017710859 0.001894373
  25 24    -759.2414591681    0.0011619090 0.104957190 0.011704494
  26 25    -759.2016479912    0.0398111769 0.215488041 0.052292114
  27 26    -759.0486040935    0.1530438976 0.581013095 0.040668777
  28 27    -754.8454065578    4.2031975357  21.260600042 0.245612283
  29 28    -506.8767828209 247.9686237369  34.578357570 1.049723527
  30 29    310.9888537489 817.8656365698  57.071496926 2.122868470
  31 30    498.2215517183 187.2326979693  64.492642274 4.271073871
  32 31    523.6903032629 25.4687515446  64.480291469 1.525627662
  33 32    510.4524014158 -13.2379018470  59.810458197 1.520211981

。。。。
100 99    511.7240137595    0.9989220689  59.833932081 1.534465618
SCF IS UNCONVERGED, TOO MANY ITERATIONS
试图用如下命令
$scf  ETHRSH=2.0 SWDIIS=0.001 diis=.t. SHIFT=.T. $end，最后也失败了。
SCF怎么设置才能收敛？

sobereva · 发表于 Post on 2015-2-5 11:12:43

$SCF里那些先别写，写上$DFT SWITCH=1.0 $END试试

caocao321 · 发表于 Post on 2015-2-5 11:28:50

sobereva 发表于 2015-2-5 11:12
$SCF里那些先别写，写上$DFT SWITCH=1.0 $END试试

测试通过，谢谢了。

caocao321 · 发表于 Post on 2015-2-5 12:53:18

sobereva 发表于 2015-2-5 11:12
$SCF里那些先别写，写上$DFT SWITCH=1.0 $END试试

只正常跑了4步，第5步开始就又不收敛了。

DFT CODE IS SWITCHING FROM THE FINE GRID NRAD= 96,  NLEB=  302
                  TO THE COARSE GRID NRAD0= 24, NLEB0=  110

ITER EX    TOTAL ENERGY       E CHANGE  DENSITY CHANGE DIIS ERROR
      * * * INITIATING DIIS PROCEDURE * * *
1  0    -759.2311093877  -759.2311093877 0.082645641 0.021643947
DFT CODE IS SWITCHING BACK TO THE FINE GRID
      * * * INITIATING DIIS PROCEDURE * * *
2  1    -759.2416868094 -0.0105774217 0.017493715 0.001772434
3  2    -759.2408217674    0.0008650420 0.030021111 0.007970744
NEXT ENERGY RISES: SWITCHING DIIS OFF FOR  5 ITERS, NEW ETHRSH= 7.17E-03
4  3    -759.2404511899    0.0003705776 0.030021111 0.002327214
5  4    -759.2408217674 -0.0003705776 0.084079892 0.007970744
6  5    -759.2147000079    0.0261217595 0.192470460 0.035845155
7  6    -759.0749578445    0.1397421634 0.590113810 0.074685985
8  7    -754.8695196617    4.2054381828  22.108081615 0.258036013
9  8    -530.7277465575 224.1417731042  33.406073491 1.148319769
  10  9    268.5498369406 799.2775834982  33.512072642 2.689860956
  11 10    422.2890178796 153.7391809390  39.885632593 2.313789402
  12 11    571.9988112784 149.7097933988  48.574902353 2.269065960
  13 12    503.0502027824 -68.9486084960  48.574536223 2.247287684
  14 13    505.3408578281    2.2906550457  51.527951793 2.332290325
  15 14    504.4785784854 -0.8622793427  51.527897011 2.242675490
。

sobereva · 发表于 Post on 2015-2-5 12:57:17

还是用Gaussian优化吧，速度更快也容易收敛，若没版权可以到时候取优化好的结构再放到GAMESS-US里再优化

caocao321 · 发表于 Post on 2015-2-5 13:02:56

sobereva 发表于 2015-2-5 12:57
还是用Gaussian优化吧，速度更快也容易收敛，若没版权可以到时候取优化好的结构再放到GAMESS-US里再优化

高斯里面确实是可以优化的。我在gamess里面用的是固定内坐标的一个变量优化的，在高斯里面很难固定变量优化。还是想用gamess优化。

sobereva · 发表于 Post on 2015-2-5 13:16:19

高斯里固定内坐标优化十分容易，完全没必要因为这个而用GAMESS-US

caocao321 · 发表于 Post on 2015-2-5 16:05:13

sobereva 发表于 2015-2-5 13:16
高斯里固定内坐标优化十分容易，完全没必要因为这个而用GAMESS-US

我想用natural internal coordinate,如下面所示的。想固定键长之差之类或是线性组合，请问高斯可以实现么？
To use natural internal coordinates:
         $contrl nzvar=44 $end
         $zmat izmat(1)=1,1,2,  1,2,3,  1,3,4,  1,4,5,  1,5,1, ! ring !
            2,5,1,2, 2,1,2,3, 2,2,3,4, 2,3,4,5, 2,4,5,1,
            3,5,1,2,3, 3,1,2,3,4, 3,2,3,4,5, 3,3,4,5,1, 3,4,5,1,2,
               1,2,6,  2,6,2,1,  2,6,2,3,  4,6,2,1,3,       ! methyl C !
            1,6,7,  1,6,8,  1,6,9,                         ! methyl Hs !
            2,7,6,8,  2,8,6,9,  2,9,6,7,  2,9,6,2,  2,7,6,2,  2,8,6,2,
            3,7,6,2,1,
                  1,10,2,  2,10,2,1,  2,10,2,3,  2,10,2,6, ! methine !
                  1,11,3,  2,11,3,2,  2,11,3,4,  4,11,3,2,4, ! imino !
            1,12,4,  1,13,4,                               ! methylene !
            2,12,4,13,  2,12,4,3,  2,13,4,3,  2,12,4,5,  2,13,4,5

               ijS(1)=1,1,  2,2,  3,3,  4,4,  5,5,          ! ring !
                  6,6, 7,6, 8,6, 9,6,10,6,
                     7,7, 8,7, 9,7,10,7,
               11,8,12,8,13,8,14,8,15,8,
               11,9,12,9,    14,9,15,9,
                     16,10, 17,11,18,11, 19,12,       ! methyl C !
               20,13,  21,14,  22,15,                      ! methyl Hs !
               23,16, 24,16, 25,16, 26,16, 27,16, 28,16,
               23,17, 24,17, 25,17,
                        24,18, 25,18,
                                    26,19, 27,19, 28,19,
                                             27,20, 28,20,
               29,21,
                  30,22, 31,23,32,23,33,23, 32,24,33,24,  ! methine !
                  34,25,  35,26,36,26,  37,27,             ! imino !
               38,28,  39,29,                            ! methylene !
               40,30, 41,30, 42,30, 43,30, 44,30,
                        41,31, 42,31, 43,31, 44,31,
                        41,32, 42,32, 43,32, 44,32,
                        41,33, 42,33, 43,33, 44,33

               Sij(1)=1.0, 1.0, 1.0, 1.0, 1.0,             ! ring !
                  1.0, -0.8090, 0.3090,  0.3090, -0.8090,
                        -1.1180, 1.8090, -1.8090, 1.1180,
                  0.3090, -0.8090, 1.0, -0.8090, 0.3090,
                  -1.8090, 1.1180,    -1.1180, 1.8090,
                           1.0, 1.0,-1.0, 1.0,          ! methyl C !
               1.0, 1.0, 1.0,                         ! methyl Hs !
               1.0, 1.0, 1.0,-1.0,-1.0,-1.0,
               2.0,-1.0,-1.0,
                     1.0,-1.0,
                              2.0,-1.0,-1.0,
                                    1.0,-1.0,
               1.0,
                  1.0,    2.0,-1.0,-1.0, 1.0,-1.0,    ! methine !
                  1.0, 1.0,-1.0, 1.0,                ! imino !
               1.0,  1.0,                                  ! methylene !
               4.0, 1.0, 1.0, 1.0, 1.0,
                     1.0,-1.0, 1.0,-1.0,
                     1.0, 1.0,-1.0,-1.0,
                     1.0,-1.0,-1.0, 1.0 $end

sobereva · 发表于 Post on 2015-2-5 16:58:16

这一点高斯做不到

ZHANGZY · 发表于 Post on 2016-7-20 07:21:11

我也遇到你类似问题，试着运行exam22.inp, 不收敛
重装系统才好的.
你是怎么解决的？

caocao321 · 发表于 Post on 2016-7-20 09:31:55

ZHANGZY 发表于 2016-7-20 07:21
我也遇到你类似问题，试着运行exam22.inp, 不收敛
重装系统才好的.
你是怎么解决的？

没有解决，最后放弃了。

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[GAMESS-US] gamess下Uhf不收敛

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