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注册: 2007-12-02
性别: MM
专业: 化学

[求助] gamess 赝势出错

参照GAMESS-US 2010 手册 input pdf-2-29 的例子，输入文件：
$CONTRL SCFTYP=UHF MULT=2 ICHARG=+1 RUNTYP=OPTIMIZE
COORD=UNIQUE  ISPHER=1 MAXIT=200 PP=READ  $END
$STATPT NSTEP=200  $END
$SYSTEM MWORDS=200 MEMDDI=20  $END
$GUESS  GUESS=HUCKEl $END
$BASIS  BASNAM(1)=AU, LIGS,LIGH,LIGC,LIGN  $END
$DATA
Au-complex
C1
CARBON       6.0       0.00000000 0.00000000 0.00000000
CARBON       6.0       1.52464707 0.00000000 0.00000000
HYDROGEN    1.0       -0.38942113 1.00676898 0.00000000
HYDROGEN    1.0       -0.38942383 -0.53249088 -0.85442085
HYDROGEN    1.0       1.88470385 0.50108648 0.89284465
HYDROGEN    1.0       1.88471078 -1.02277378 0.04673177
CARBON       6.0       2.09862918 0.69071686 -1.24399068
CARBON       6.0       3.63167070 0.69823325 -1.25786637
HYDROGEN    1.0       1.73299736 1.71390213 -1.29087724
HYDROGEN    1.0       1.73289071 0.18967602 -2.13728972
CARBON       6.0       4.21947894 1.38546698 -2.49558759
HYDROGEN    1.0       3.99541976 1.19752198 -0.36269247
HYDROGEN    1.0       3.99522007 -0.32564699 -1.20844954
HYDROGEN    1.0       3.85588576 0.88603904 -3.39095377
HYDROGEN    1.0       3.85625503 2.40964103 -2.54495864
CARBON       6.0       5.75252648 1.39011250 -2.50412020
CARBON       6.0       6.34477481 2.07656221 -3.74042993
HYDROGEN    1.0       6.11421889 0.36552222 -2.45367755
HYDROGEN    1.0       6.11444622 1.88901788 -1.60786957
CARBON       6.0       7.87810826 2.07792045 -3.74283175
HYDROGEN    1.0       5.98320902 1.57726380 -4.63642416
HYDROGEN    1.0       5.98344395 3.10114722 -3.79030298
HYDROGEN    1.0       8.23769430 2.57793824 -2.84670210
HYDROGEN    1.0       8.23798446 1.05308954 -3.69244762
CARBON       6.0       8.46939833 2.76448732 -4.98025049
CARBON       6.0       10.00933771 2.76306533 -4.96839586
HYDROGEN    1.0       8.10729666 3.78797908 -5.03020688
HYDROGEN    1.0       8.11244511 2.26123482 -5.87493048
CARBON       6.0       10.54172970 3.45661695 -6.21900047
HYDROGEN    1.0       10.34886868 3.26755602 -4.07157950
HYDROGEN    1.0       10.35413046 1.73706397 -4.91802179
HYDROGEN    1.0       10.19864368 2.94607207 -7.10793074
HYDROGEN    1.0       10.19364267 4.47926757 -6.25933591
NITROGEN    7.0       12.06684149 3.53365980 -6.34931003
SULFUR    16.0       -0.62226742 -0.86623536 1.56061633
HYDROGEN    1.0       -1.95324818 -0.74523012 1.34200126
CARBON       6.0       12.38272466 4.24907061 -7.63981206
HYDROGEN    1.0       11.95670029 5.23881758 -7.60812993
HYDROGEN    1.0       13.45267840 4.31547921 -7.75449911
HYDROGEN    1.0       11.96088799 3.69517753 -8.46283096
CARBON       6.0       12.66928101 4.30962164 -5.20751040
HYDROGEN    1.0       13.72509286 4.43222997 -5.38976453
HYDROGEN    1.0       12.19484628 5.27617383 -5.14898010
HYDROGEN    1.0       12.52381925 3.77242318 -4.28698058
CARBON       6.0       12.67596616 2.15695476 -6.39932145
HYDROGEN    1.0       13.73183148 2.25127049 -6.59735165
HYDROGEN    1.0       12.53047004 1.66134076 -5.45574893
HYDROGEN    1.0       12.20609511 1.59195897 -7.18847345
GOLD       79.0       1.52113165 -1.90579530 2.50311488
$END

$AU
SBKJC

$END
$LIGS
N31 6
D 1
  1    0.6500000             1.0000000

$END
$LIGH
N31 6

$END
$LIGC
N31 6
D 1
  1    0.8000000             1.0000000

$END
$LIGN
N31 6
D 1
  1    0.8000000             1.0000000
$END
$ECP
C-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
N-ECP NONE
S-ECP NONE
H-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
C-ECP NONE
H-ECP NONE
H-ECP NONE
H-ECP NONE
AU-ECP SBKJC

$END

输出文件的报错信息：
  *** ERROR, ILLEGAL BASIS FUNCTION TYPE=$END    NGAUSS= 0
ERROR OCCURED READING ATOM NO. 5, INPUT ATOM NO. 5, NAME=HYDROGEN
CHARGE=  1.0 X,Y,Z=    1.88470385    0.50108648    0.89284465
LUCY: DO NOT WORRY, CHARLIE BROWN, WE LEARN MORE
      FROM LOSING THAN WE DO FROM WINNING.
CHARLIE: THEN THAT MAKES ME THE SMARTEST PERSON IN
      THE WORLD!

      ILLEGAL       BASIS FUNCTION REQUESTED.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Tue Dec 16 21:26:13 2014
            580000  WORDS OF DYNAMIC MEMORY USED
找不出是哪里写错了，麻烦各位帮忙看一下，多谢！

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