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黯焰

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 40.4
散金: 3
帖子: 60
在线: 42.7小时
虫号: 1303565
注册: 2011-05-23
专业: 金属材料的力学行为

[求助] 求gamess 输入使用自定义ECP的例子？

RT，想用lanl2dz进行结构优化，但是gamess里面好像没有lanl2dz，所以自己添加，但是用$contrl 中PP=READ读取ECP时总是出错，谁做过相关的计算，求指导！
下面是输入文件和出错信息。。。
$CONTRL SCFTYP=ROHF MAXIT=200 RUNTYP=OPTIMIZE PP=READ MULT=3 ISPHER=1 $END
$SYSTEM MWORDS=10 MEMDDI=10 $END
$STATPT OPTTOL=1.0E-10  $END
$BASIS  basnam(1)=metal,metal $END
$GUESS  GUESS=HUCKEL $END
$DATA
Ni3...opt...ROHF/lanl2dz
Cnv  2

NI       28.0 .0000000000  -1.1100000000 -.6408587988
NI       28.0 .0000000000 .0000000000 1.2817175976
$END
! Lanl2dz for Ni
$metal
S 3
  1    7.6200000          -0.4082550
  2    2.2940000             0.7455308
  3    0.8760000             0.5325721
S 4
  1    7.6200000             0.1872591
  2    2.2940000          -0.3966964
  3    0.8760000          -0.4954003
  4    0.1153000             1.0844343
S 1
  1    0.0396000             1.0000000
P 3
  1    23.6600000          -0.0481558
  2    2.8930000             0.6258473
  3    0.9435000             0.4715158
P 1
  1    0.0840000             1.0000000
P 1
  1    0.0240000             1.0000000
D 4
  1    42.7200000             0.0372699
  2    11.7600000             0.1956103
  3    3.8170000             0.4561273
  4    1.1690000             0.5621587
D 1
  1    0.2836000             1.0000000

$END
$ECP
NI-ECP GEN 10 2
3    ----- d-ul potential -----
-10.0000000       1 469.9324331
-69.4084805       2    85.4236411
-12.0951020       2    21.2674984
4    ----- s-ul potential -----
   3.0000000       0 162.1686097
   22.0253618       1 176.5333232
443.0181088       2    68.9562010
145.5696411       2    13.5792838
4    ----- p-ul potential -----
   5.0000000       0    69.0181506
   4.9882824       1 275.5955596
256.6945853       2    47.1315453
   78.4754450       2    12.9874075
NI-ECP GEN 10 2
3    ----- d-ul potential -----
-10.0000000       1 469.9324331
-69.4084805       2    85.4236411
-12.0951020       2    21.2674984
4    ----- s-ul potential -----
   3.0000000       0 162.1686097
   22.0253618       1 176.5333232
443.0181088       2    68.9562010
145.5696411       2    13.5792838
4    ----- p-ul potential -----
   5.0000000       0    69.0181506
   4.9882824       1 275.5955596
256.6945853       2    47.1315453
   78.4754450       2    12.9874075
$END
------------------------------------------

      --------------
      ECP POTENTIALS
      --------------
**** ERROR READING VARIABLE IZCORE CHECK COLUMN 14
3    ----- d-ul potential -----
....V....1....V....2....V....3....V....4....V....5....V....6....V....7....V....8
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Jul 11 07:05:40 2013

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