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标题: GAMESS基组问题 [打印本页]

作者
Author: WendyWan 时间: 2016-1-8 17:46
标题: GAMESS基组问题
初学GAMESS，运行GAMESS的一个文件时，每次读到基组basnam一项就报错，有人可以帮我解决下问题吗？谢谢！
INPUT：
  $contrl nosym=1 scftyp=rhf runtyp=eda ICHARG=0 MULT=1  DFTTYP=PBE0 $end
$system mwords=4000 TIMLIM=1 $end
$basis basnam(1)=Pt,F,F,N,N,C,H,C,H,C,H,C,H,C,C,C,H,C,C,C,H,C,C,C,C,H,C,H,C,H,C,H,C,C,C,C,H,C,H,C,H,F,C,H,C,H,Pt,F,F,N,N,C,H,C,H,C,H,C,H,C,C,C,H,C,C,C,H,C,C,C,C,H,C,H,C,H,C,H,C,C,C,C,H,C,H,C,H,F,C,H,C,H $end
$lmoeda matom(1)=46 46 mcharg(1)=0 0 mmult(1)=1 1 $end
$DATA
Pt dimer
Cs

Pt             -1.58151200 -1.44166100 0.38250000
F                -1.58151200 0.79524300 -6.03889000
F                -3.54065700 1.51881000 -5.46767200
N                -0.64796700 -2.92339900 -0.68797300
N                -2.64790200 0.26896800 0.77536000
C                0.00168200 -3.97048400 -0.16083200
H                0.01751500 -4.01100300 0.92309800
C                0.61274200 -4.93760000 -0.94726600
H                1.12697300 -5.76695000 -0.47338600
C                0.54820100 -4.81262000 -2.33215900
H                1.01508000 -5.55099900 -2.97747100
C                -0.12330400 -3.72740200 -2.88384500
H                -0.18627300 -3.60770200 -3.96064900
C                -0.72171000 -2.78366600 -2.05257800
C                -1.45925400 -1.59445200 -2.49878700
C                -1.72420400 -1.16710100 -3.79846300
H                -1.37750100 -1.72181200 -4.66726900
C                -2.46407400 0.01102600 -3.98508800
C                -2.72261500 0.45316000 -5.39202400
C                -2.94158700 0.77166500 -2.91138700
H                -3.50930000 1.67611400 -3.10961700
C                -2.67317500 0.33818200 -1.61118200
C                -1.93931300 -0.83578300 -1.42575600
C                -3.06631800 0.95552300 -0.33826900
C                -3.79525500 2.13389700 -0.19707000
H                -4.12177700 2.66976000 -1.08247800
C                -4.09861000 2.61557900 1.07137700
H                -4.66679600 3.53427600 1.18470600
C                -3.66496100 1.90665500 2.18812800
H                -3.87733000 2.24551800 3.19656500
C                -2.94257500 0.73699500 1.99585000
H                -2.57973400 0.13707300 2.82375300
C                -1.22053200 -2.08126700 2.29618000
C                -1.00385000 -2.44906300 3.45283000
C                -0.74498800 -2.86035500 4.79585900
C                0.33794800 -2.32270400 5.51927600
H                0.98176600 -1.58994000 5.03939300
C                0.58704000 -2.71935200 6.83026700
H                1.42830800 -2.28982900 7.36926100
C                -0.23439400 -3.66111900 7.45221800
H                -0.03848900 -3.96886300 8.47616900
F                -3.28631800 -0.52544000 -6.13823600
C                -1.56438500 -3.81116900 5.43588400
H                -2.40352500 -4.23668000 4.89151500
C                -1.31030100 -4.20408600 6.74708000
H                -1.95659000 -4.93885700 7.22144300
Pt                1.58151200 1.44166100 0.38250000
F                1.58151200 -0.79524300 -6.03889000
F                3.54065700 -1.51881000 -5.46767200
N                0.64796700 2.92339900 -0.68797300
N                2.64790200 -0.26896800 0.77536000
C                -0.00168200 3.97048400 -0.16083200
H                -0.01751500 4.01100300 0.92309800
C                -0.61274200 4.93760000 -0.94726600
H                -1.12697300 5.76695000 -0.47338600
C                -0.54820100 4.81262000 -2.33215900
H                -1.01508000 5.55099900 -2.97747100
C                0.12330400 3.72740200 -2.88384500
H                0.18627300 3.60770200 -3.96064900
C                0.72171000 2.78366600 -2.05257800
C                1.45925400 1.59445200 -2.49878700
C                1.72420400 1.16710100 -3.79846300
H                1.37750100 1.72181200 -4.66726900
C                2.46407400 -0.01102600 -3.98508800
C                2.72261500 -0.45316000 -5.39202400
C                2.94158700 -0.77166500 -2.91138700
H                3.50930000 -1.67611400 -3.10961700
C                2.67317500 -0.33818200 -1.61118200
C                1.93931300 0.83578300 -1.42575600
C                3.06631800 -0.95552300 -0.33826900
C                3.79525500 -2.13389700 -0.19707000
H                4.12177700 -2.66976000 -1.08247800
C                4.09861000 -2.61557900 1.07137700
H                4.66679600 -3.53427600 1.18470600
C                3.66496100 -1.90665500 2.18812800
H                3.87733000 -2.24551800 3.19656500
C                2.94257500 -0.73699500 1.99585000
H                2.57973400 -0.13707300 2.82375300
C                1.22053200 2.08126700 2.29618000
C                1.00385000 2.44906300 3.45283000
C                0.74498800 2.86035500 4.79585900
C                -0.33794800 2.32270400 5.51927600
H                -0.98176600 1.58994000 5.03939300
C                -0.58704000 2.71935200 6.83026700
H                -1.42830800 2.28982900 7.36926100
C                0.23439400 3.66111900 7.45221800
H                0.03848900 3.96886300 8.47616900
F                3.28631800 0.52544000 -6.13823600
C                1.56438500 3.81116900 5.43588400
H                2.40352500 4.23668000 4.89151500
C                1.31030100 4.20408600 6.74708000
H                1.95659000 4.93885700 7.22144300

$end

$H
S 3
  1    18.7311370             0.03349460
  2    2.8253937             0.23472695
  3    0.6401217             0.81375733
S 1
  1    0.1612778             1.0000000

$end

$C
S 6
  1 3047.5249000             0.0018347
  2 457.3695100             0.0140373
  3 103.9486900             0.0688426
  4    29.2101550             0.2321844
  5    9.2866630             0.4679413
  6    3.1639270             0.3623120
L 3
  1    7.8682724          -0.1193324             0.0689991
  2    1.8812885          -0.1608542             0.3164240
  3    0.5442493             1.1434564             0.7443083
L 1
  1    0.1687144             1.0000000             1.0000000
L 1
  1    0.0438000             1.0000000             1.0000000
D 1
  1    0.8000000             1.0000000

$end

$N
S 6
  1 4173.5110000             0.0018348
  2 627.4579000             0.0139950
  3 142.9021000             0.0685870
  4    40.2343300             0.2322410
  5    12.8202100             0.4690700
  6    4.3904370             0.3604550
L 3
  1    11.6263580          -0.1149610             0.0675800
  2    2.7162800          -0.1691180             0.3239070
  3    0.7722180             1.1458520             0.7408950
L 1
  1    0.2120313             1.0000000             1.0000000
L 1
  1    0.0639000             1.0000000             1.0000000
D 1
  1    0.8000000             1.0000000

$end

$F
S 6
  1 7001.7130900             0.0018196169
  2 1051.3660900             0.0139160796
  3 239.2856900             0.0684053245
  4    67.3974453             0.233185760
  5    21.5199573             0.471267439
  6    7.40310130          0.356618546
L 3
  1    20.8479528          -0.108506975          0.0716287243
  2    4.80830834          -0.146451658          0.3459121030
  3    1.34406986          1.128688580          0.7224699570
L 1
  1    0.358151393          1.0000000             1.0000000
L 1
  1    0.1076000             1.0000000             1.0000000
D 1
  1    0.8000000             1.0000000

$end

$Pt
S 1
  1    2.5470000             1.0000000
S 1
  1    1.6140000             1.0000000
S 1
  1    0.5167000             1.0000000
S 1
  1    0.2651000             1.0000000
S 1
  1    0.0580000             1.0000000
P 1
  1    2.9110000             1.0000000
P 1
  1    1.8360000             1.0000000
P 1
  1    0.5982000             1.0000000
P 1
  1    0.0996000             1.0000000
P 1
  1    0.0290000             1.0000000
D 1
  1    1.2430000             1.0000000
D 1
  1    0.4271000             1.0000000
D 1
  1    0.1370000             1.0000000
F 1
  1    0.9930000             1.0000000
$END

  $ECP
  PT-ECP GEN    60    4
  5    ----- g-ul potential    -----
   -0.1619268       1 728.9394056
  -1320.2873852       2 320.6567800
-298.3178135       2    52.8680174
-87.5837065       2    12.0280128
   -8.1493274       2    3.5238913
  6    ----- s-ul potential    -----
   2.7334218       0 409.4437358
   59.7024329       1 274.5419231
891.4589550       2 127.5658570
368.4467656       2    32.9036631
238.0263090       2    5.0593880
-107.0556454       2    4.1506556
  4    ----- p-ul potential    -----
   1.8878568       0 466.1728892
   76.0138629       1 120.7888259
343.5511116       2    36.4118791
119.4911786       2    5.6985408
  5    ----- d-ul potential    -----
   2.9343678       0 249.5650763
   59.3306571       1 126.6678585
452.4445194       2    63.1430586
210.4769479       2    17.9059470
   58.6254112       2    4.2239373
  5    ----- f-ul potential    -----
   3.9534253       0 121.8158799
   53.8555182       1    60.8757030
247.4305133       2    31.4767147
127.8187976       2    9.8811751
   15.3772046       2    2.7319874
$END

----------------------------------------------------------------------------------
OUTPUT:
**** ERROR READING INPUT GROUP $BASIS *****
THE PROBLEM IS WITH THIS INPUT LINE, NEAR THE X MARKER
$BASIS BASNAM=PT,F,F,N,N,C,H,C,H,C,H,C,H,C,C,C,H,C,C,C,H,C,C,C,C,H,C,H,C,H,C,H,
                  X
THE ONLY KEYWORDS ACCEPTED IN THIS GROUP ARE:
  GBASIS NGAUSS NPFUNC NDFUNC NFFUNC DIFFSP
  DIFFS    POLAR    SPLIT2 SPLIT3 EXTFIL BASNAM
SYNTAX ERROR FOUND IN YOUR $BASIS GROUP
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Jan  8 17:21:39 2016

作者
Author: sobereva 时间: 2016-1-8 17:54
每行不能写得太长，如果太长，就要在中间换行，否则程序会以为后面的内容没写而报错。比如可以这么写
$BASIS BASNAM(1)=ligH,ligH,ligH,ligH,ligH,ligH,metal,metal,
ligN,ligH,ligH,ligH $END

作者
Author: WendyWan 时间: 2016-1-8 18:56

sobereva 发表于 2016-1-8 17:54
每行不能写得太长，如果太长，就要在中间换行，否则程序会以为后面的内容没写而报错。比如可以这么写
$BA ...

谢谢！我在中间换行之后就没有这个问题了！
但是程序运行到读取分子坐标的时候又出现了问题。
INPUT:
$contrl nosym=1 scftyp=rhf runtyp=eda ICHARG=0 MULT=1  DFTTYP=PBE0 $end
$system mwords=4000 TIMLIM=9999999 $end
$basis basnam(1)=Pt,F,F,N,N,C,H,C,H,C,H,C,H,C,C,C,H,C,C,C,H,C,C,C,
C,H,C,H,C,H,C,H,C,C,C,C,H,C,H,C,H,F,C,H,C,H,Pt,F,F,N,N,C,H,C,H,
C,H,C,H,C,C,C,H,C,C,C,H,C,C,C,C,H,
C,H,C,H,C,H,C,C,C,C,H,C,H,C,H,F,C,H,C,H $end
$lmoeda matom(1)=46 46 mcharg(1)=0 0 mmult(1)=1 1 $end
$DATA
Pt dimer
C1

Pt             -1.58151200 -1.44166100 0.38250000
F                -1.58151200 0.79524300 -6.03889000
F                -3.54065700 1.51881000 -5.46767200
N                -0.64796700 -2.92339900 -0.68797300
N                -2.64790200 0.26896800 0.77536000
C                0.00168200 -3.97048400 -0.16083200
H                0.01751500 -4.01100300 0.92309800
C                0.61274200 -4.93760000 -0.94726600
H                1.12697300 -5.76695000 -0.47338600
C                0.54820100 -4.81262000 -2.33215900
H                1.01508000 -5.55099900 -2.97747100
C                -0.12330400 -3.72740200 -2.88384500
H                -0.18627300 -3.60770200 -3.96064900
C                -0.72171000 -2.78366600 -2.05257800
C                -1.45925400 -1.59445200 -2.49878700
C                -1.72420400 -1.16710100 -3.79846300
H                -1.37750100 -1.72181200 -4.66726900
C                -2.46407400 0.01102600 -3.98508800
C                -2.72261500 0.45316000 -5.39202400
C                -2.94158700 0.77166500 -2.91138700
H                -3.50930000 1.67611400 -3.10961700
C                -2.67317500 0.33818200 -1.61118200
C                -1.93931300 -0.83578300 -1.42575600
C                -3.06631800 0.95552300 -0.33826900
C                -3.79525500 2.13389700 -0.19707000
H                -4.12177700 2.66976000 -1.08247800
C                -4.09861000 2.61557900 1.07137700
H                -4.66679600 3.53427600 1.18470600
C                -3.66496100 1.90665500 2.18812800
H                -3.87733000 2.24551800 3.19656500
C                -2.94257500 0.73699500 1.99585000
H                -2.57973400 0.13707300 2.82375300
C                -1.22053200 -2.08126700 2.29618000
C                -1.00385000 -2.44906300 3.45283000
C                -0.74498800 -2.86035500 4.79585900
C                0.33794800 -2.32270400 5.51927600
H                0.98176600 -1.58994000 5.03939300
C                0.58704000 -2.71935200 6.83026700
H                1.42830800 -2.28982900 7.36926100
C                -0.23439400 -3.66111900 7.45221800
H                -0.03848900 -3.96886300 8.47616900
F                -3.28631800 -0.52544000 -6.13823600
C                -1.56438500 -3.81116900 5.43588400
H                -2.40352500 -4.23668000 4.89151500
C                -1.31030100 -4.20408600 6.74708000
H                -1.95659000 -4.93885700 7.22144300
Pt                1.58151200 1.44166100 0.38250000
F                1.58151200 -0.79524300 -6.03889000
F                3.54065700 -1.51881000 -5.46767200
N                0.64796700 2.92339900 -0.68797300
N                2.64790200 -0.26896800 0.77536000
C                -0.00168200 3.97048400 -0.16083200
H                -0.01751500 4.01100300 0.92309800
C                -0.61274200 4.93760000 -0.94726600
H                -1.12697300 5.76695000 -0.47338600
C                -0.54820100 4.81262000 -2.33215900
H                -1.01508000 5.55099900 -2.97747100
C                0.12330400 3.72740200 -2.88384500
H                0.18627300 3.60770200 -3.96064900
C                0.72171000 2.78366600 -2.05257800
C                1.45925400 1.59445200 -2.49878700
C                1.72420400 1.16710100 -3.79846300
H                1.37750100 1.72181200 -4.66726900
C                2.46407400 -0.01102600 -3.98508800
C                2.72261500 -0.45316000 -5.39202400
C                2.94158700 -0.77166500 -2.91138700
H                3.50930000 -1.67611400 -3.10961700
C                2.67317500 -0.33818200 -1.61118200
C                1.93931300 0.83578300 -1.42575600
C                3.06631800 -0.95552300 -0.33826900
C                3.79525500 -2.13389700 -0.19707000
H                4.12177700 -2.66976000 -1.08247800
C                4.09861000 -2.61557900 1.07137700
H                4.66679600 -3.53427600 1.18470600
C                3.66496100 -1.90665500 2.18812800
H                3.87733000 -2.24551800 3.19656500
C                2.94257500 -0.73699500 1.99585000
H                2.57973400 -0.13707300 2.82375300
C                1.22053200 2.08126700 2.29618000
C                1.00385000 2.44906300 3.45283000
C                0.74498800 2.86035500 4.79585900
C                -0.33794800 2.32270400 5.51927600
H                -0.98176600 1.58994000 5.03939300
C                -0.58704000 2.71935200 6.83026700
H                -1.42830800 2.28982900 7.36926100
C                0.23439400 3.66111900 7.45221800
H                0.03848900 3.96886300 8.47616900
F                3.28631800 0.52544000 -6.13823600
C                1.56438500 3.81116900 5.43588400
H                2.40352500 4.23668000 4.89151500
C                1.31030100 4.20408600 6.74708000
H                1.95659000 4.93885700 7.22144300

$end

$H
S 3
  1    18.7311370             0.03349460
  2    2.8253937             0.23472695
  3    0.6401217             0.81375733
S 1
  1    0.1612778             1.0000000

$end

$C
S 6
  1 3047.5249000             0.0018347
  2 457.3695100             0.0140373
  3 103.9486900             0.0688426
  4    29.2101550             0.2321844
  5    9.2866630             0.4679413
  6    3.1639270             0.3623120
L 3
  1    7.8682724          -0.1193324             0.0689991
  2    1.8812885          -0.1608542             0.3164240
  3    0.5442493             1.1434564             0.7443083
L 1
  1    0.1687144             1.0000000             1.0000000
L 1
  1    0.0438000             1.0000000             1.0000000
D 1
  1    0.8000000             1.0000000

$end

$N
S 6
  1 4173.5110000             0.0018348
  2 627.4579000             0.0139950
  3 142.9021000             0.0685870
  4    40.2343300             0.2322410
  5    12.8202100             0.4690700
  6    4.3904370             0.3604550
L 3
  1    11.6263580          -0.1149610             0.0675800
  2    2.7162800          -0.1691180             0.3239070
  3    0.7722180             1.1458520             0.7408950
L 1
  1    0.2120313             1.0000000             1.0000000
L 1
  1    0.0639000             1.0000000             1.0000000
D 1
  1    0.8000000             1.0000000

$end

$F
S 6
  1 7001.7130900             0.0018196169
  2 1051.3660900             0.0139160796
  3 239.2856900             0.0684053245
  4    67.3974453             0.233185760
  5    21.5199573             0.471267439
  6    7.40310130          0.356618546
L 3
  1    20.8479528          -0.108506975          0.0716287243
  2    4.80830834          -0.146451658          0.3459121030
  3    1.34406986          1.128688580          0.7224699570
L 1
  1    0.358151393          1.0000000             1.0000000
L 1
  1    0.1076000             1.0000000             1.0000000
D 1
  1    0.8000000             1.0000000

$end

$Pt
S 1
  1    2.5470000             1.0000000
S 1
  1    1.6140000             1.0000000
S 1
  1    0.5167000             1.0000000
S 1
  1    0.2651000             1.0000000
S 1
  1    0.0580000             1.0000000
P 1
  1    2.9110000             1.0000000
P 1
  1    1.8360000             1.0000000
P 1
  1    0.5982000             1.0000000
P 1
  1    0.0996000             1.0000000
P 1
  1    0.0290000             1.0000000
D 1
  1    1.2430000             1.0000000
D 1
  1    0.4271000             1.0000000
D 1
  1    0.1370000             1.0000000
F 1
  1    0.9930000             1.0000000
$END

  $ECP
  PT-ECP GEN    60    4
  5    ----- g-ul potential    -----
   -0.1619268       1 728.9394056
  -1320.2873852       2 320.6567800
-298.3178135       2    52.8680174
-87.5837065       2    12.0280128
   -8.1493274       2    3.5238913
  6    ----- s-ul potential    -----
   2.7334218       0 409.4437358
   59.7024329       1 274.5419231
891.4589550       2 127.5658570
368.4467656       2    32.9036631
238.0263090       2    5.0593880
-107.0556454       2    4.1506556
  4    ----- p-ul potential    -----
   1.8878568       0 466.1728892
   76.0138629       1 120.7888259
343.5511116       2    36.4118791
119.4911786       2    5.6985408
  5    ----- d-ul potential    -----
   2.9343678       0 249.5650763
   59.3306571       1 126.6678585
452.4445194       2    63.1430586
210.4769479       2    17.9059470
   58.6254112       2    4.2239373
  5    ----- f-ul potential    -----
   3.9534253       0 121.8158799
   53.8555182       1    60.8757030
247.4305133       2    31.4767147
127.8187976       2    9.8811751
   15.3772046       2    2.7319874
$END

---------------------------------------------------------
OUTPUT:
*** ERROR!
BLANK CARD FOUND WHILE TRYING TO READ INPUT ATOM 1
POSSIBLE ERRORS INCLUDE:
1. C1 GROUP SHOULD NOT HAVE A BLANK CARD AFTER IT.
2. BOTH $BASIS GROUP AND BASIS SET IN $DATA GIVEN?
3. EXTRANEOUS BLANK CARDS IN $DATA?
--------------------------------------------------------------------------------

我把C1后面的那行空格去掉也会报错
OUTPUT:
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS    0
DFT GRIDS ARE AVAILABLE ONLY FOR INTEGER ATOMIC
NUMBERS, SO -SPARKLES- ARE NOT ALLOWED.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Jan  8 18:46:34 2016
-----------------------------------------------------------------------------

老师你知道这是什么问题吗？谢谢！

作者
Author: sobereva 时间: 2016-1-8 19:36
C1点群的时候C1下面不要留空行，其它点群的时候下面才应该有一个空行

作者
Author: WendyWan 时间: 2016-1-9 12:26

sobereva 发表于 2016-1-8 19:36
C1点群的时候C1下面不要留空行，其它点群的时候下面才应该有一个空行

我把从c1下面的空行去掉之后，又出现了新的问题……
OUTPUT：
THE POINT GROUP OF THE MOLECULE IS C1
THE ORDER OF THE PRINCIPAL AXIS IS 0
DFT GRIDS ARE AVAILABLE ONLY FOR INTEGER ATOMIC
NUMBERS, SO -SPARKLES- ARE NOT ALLOWED.
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Jan 9 12:01:51 2016
------------------------------------------------------------------------------------------------------------------
老师你知道是什么问题吗？不好意思麻烦了！

作者
Author: sobereva 时间: 2016-1-9 16:39

WendyWan 发表于 2016-1-9 12:26
我把从c1下面的空行去掉之后，又出现了新的问题……
OUTPUT：
THE POINT GROUP OF THE MOLECULE IS C1 ...

每次你直接把输入输出文件作为附件贴出来，这样便于检查

作者
Author: WendyWan 时间: 2016-1-11 10:36
input和log文件已附在附件中，麻烦老师了！

作者
Author: sobereva 时间: 2016-1-11 16:38
赝势设定不对。
先仔细看此文
http://bbs.keinsci.com/forum.php?mod=viewthread&tid=745

作者
Author: WendyWan 时间: 2016-1-11 20:36

sobereva 发表于 2016-1-11 16:38
赝势设定不对。
先仔细看此文
http://bbs.keinsci.com/forum.php?mod=viewthread&tid=745

谢谢老师！

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