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ghcacj

荣誉版主 (著名写手)

[交流] 【求助】用Orca计算一个片簇的单点能，不收敛。

用Orca计算一个片簇的单点能，怎么算都不收敛，之前也算过其他的片簇，一般20次迭代就可以收敛了，这次计算的这个算了125次都不收敛，dE发生振荡。
用的是ubuntu 10.04+orca 2.8
计算输入文件如下：

! ECP{LANLDZ=Zn}
! UKS B3LYP/G 6-31G TightSCF Grid4 SP DFT
! PAL4
* xyz 0 1
C    14.7569    6.7818    3.1858
H    14.913    6.0981    3.7958
N    15.4572    7.9572    3.1056
C    14.7569    10.2092    13.8052
H    14.913    10.8929    13.1952
N    15.4572    9.0338    13.8854
C    13.8052    2.2341    6.7818
H    13.1952    2.0780    6.0981
N    13.8854    1.5338    7.9572
C    13.8052    14.7569    10.2092
H    13.1952    14.913    10.8929
N    13.8854    15.4572    9.0338
C    15.2773    11.6813    6.2614
H    14.5936    12.2913    6.4175
N    16.4527    11.6011    6.9617
C    15.2773    5.3097    10.7296
H    14.5936    4.6997    10.5735
N    16.4527    5.3899    10.0293
C    15.2773    6.2614    11.6813
H    14.5936    6.4175    12.2913
N    16.4527    6.9617    11.6011
H    15.6351    9.1972    9.7579
H    14.9045    10.0961    10.8131
H    15.2256    10.6636    9.3875
C    15.2773    10.7296    5.3097
H    14.5936    10.5735    4.6997
N    16.4527    10.0293    5.3899
H    15.6351    7.7938    7.2331
H    14.9045    6.8949    6.1779
H    15.2256    6.3274    7.6035
C    14.7569    3.1858    6.7818
H    14.913    3.7958    6.0981
H    16.2893    1.2624    9.8514
H    15.3904    2.3176    10.582
H    14.8229    0.8920    10.2609
N    15.4572    3.1056    7.9572
C    14.7569    13.8052    10.2092
H    14.913    13.1952    10.8929
H    16.2893    15.7286    7.1396
H    15.3904    14.6734    6.4090
H    14.8229    16.099    6.7301
N    15.4572    13.8854    9.0338
C    13.8052    6.7818    2.2341
H    13.1952    6.0981    2.0780
H    15.7286    9.8514    0.7017
H    14.6734    10.582    1.6006
H    16.099    10.2609    2.1681
N    13.8854    7.9572    1.5338
C    13.8052    10.2092    14.7569
H    13.1952    10.8929    14.913
H    15.7286    7.1396    16.2893
H    14.6734    6.4090    15.3904
H    16.099    6.7301    14.8229
N    13.8854    9.0338    15.4572
C    14.902    8.6297    2.0890
C    15.3955    9.9482    1.5955
C    14.902    8.3613    14.902
C    15.3955    7.0428    15.3955
C    14.902    2.0890    8.6297
C    15.3955    1.5955    9.9482
C    14.902    14.902    8.3613
C    15.3955    15.3955    7.0428
C    16.8568    10.5845    10.5845
C    15.5383    10.091    10.091
C    16.8568    6.4065    6.4065
C    15.5383    6.9000    6.9000
C    19.2251    10.2092    3.1858
H    19.069    10.8929    3.7958
N    18.5248    9.0338    3.1056
C    19.2251    6.7818    13.8052
H    19.069    6.0981    13.1952
N    18.5248    7.9572    13.8854
C    20.1768    14.7569    6.7818
H    20.7868    14.913    6.0981
N    20.0966    15.4572    7.9572
C    20.1768    2.2341    10.2092
H    20.7868    2.0780    10.8929
N    20.0966    1.5338    9.0338
C    18.7047    11.6813    10.7296
H    19.3884    12.2913    10.5735
N    17.5293    11.6011    10.0293
C    18.7047    5.3097    6.2614
H    19.3884    4.6997    6.4175
N    17.5293    5.3899    6.9617
H    18.3469    7.7938    9.7579
H    19.0775    6.8949    10.8131
H    18.7564    6.3274    9.3875
C    18.7047    10.7296    11.6813
H    19.3884    10.5735    12.2913
N    17.5293    10.0293    11.6011
H    18.3469    9.1972    7.2331
H    19.0775    10.0961    6.1779
H    18.7564    10.6636    7.6035
C    18.7047    6.2614    5.3097
H    19.3884    6.4175    4.6997
N    17.5293    6.9617    5.3899
C    19.2251    3.1858    10.2092
H    19.069    3.7958    10.8929
H    17.6927    1.2624    7.1396
H    18.5916    2.3176    6.4090
H    19.1591    0.8920    6.7301
N    18.5248    3.1056    9.0338
C    19.2251    13.8052    6.7818
H    19.069    13.1952    6.0981
H    17.6927    15.7286    9.8514
H    18.5916    14.6734    10.582
H    19.1591    16.099    10.2609
N    18.5248    13.8854    7.9572
C    20.1768    6.7818    14.7569
H    20.7868    6.0981    14.913
H    18.2534    9.8514    16.2893
H    19.3086    10.582    15.3904
H    17.883    10.2609    14.8229
N    20.0966    7.9572    15.4572
C    20.1768    10.2092    2.2341
H    20.7868    10.8929    2.0780
H    18.2534    7.1396    0.7017
H    19.3086    6.4090    1.6006
H    17.883    6.7301    2.1681
N    20.0966    9.0338    1.5338
C    19.08       8.3613    2.0890
C    18.5865    7.0428    1.5955
C    19.08       8.6297    14.902
C    18.5865    9.9482    15.3955
C    19.08    14.902    8.6297
C    18.5865    15.3955    9.9482
C    19.08       2.0890    8.3613
C    18.5865    1.5955    7.0428
C    17.1252    10.5845    6.4065
C    18.4437    10.091    6.9000
C    17.1252    6.4065    10.5845
C    18.4437    6.9000    10.091
Zn    16.991    12.7432    8.4955
Zn    16.991    4.2477    8.4955
Zn    16.991    8.4955    12.7432
Zn    16.991    8.4955    4.2477
H    13.3084    16.2196    8.7409
H    20.6736    16.2196    8.2501
H    13.3084    8.7409    16.2196
H    20.6736    8.7409    0.7714
H    13.3084    8.2501    0.7714
H    20.6736    0.7714    8.7409
H    20.6736    8.2501    16.2196
H    13.3084    0.7714    8.2501
*
片簇结构如下：

[ Last edited by ghcacj on 2011-3-2 at 16:05 ]

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