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wynli

铁虫 (小有名气)

应助: 0 (幼儿园)
金币: 36.5
散金: 19
红花: 1
帖子: 158
在线: 68.3小时
虫号: 1165417
注册: 2010-12-08
专业: 理论和计算化学

[求助] 我这个输入文件对不对呀，求指教

# b3lyp/genecp opt

Title Card Required

1 1
Au                0.00000000 0.00000000 0.00000000
C                0.00000000 0.00000000 1.99852500
C                0.00000000 0.00000000 -1.99852500
O                0.00000000 0.00000000 3.11315100
O                0.00000000 0.00000000 -3.11315100

C  O  0
aug-cc-pVTZ
****
Au 0
S 1 1.00
   2.8090000             1.0000000
S 1 1.00
   1.5950000             1.0000000
S 1 1.00
   0.5327000             1.0000000
S 1 1.00
   0.2826000             1.0000000
S 1 1.00
   0.0598000             1.0000000
P 1 1.00
   3.6840000             1.0000000
P 1 1.00
   1.6660000             1.0000000
P 1 1.00
   0.5989000             1.0000000
P 1 1.00
   0.0977000             1.0000000
P 1 1.00
   0.0279000             1.0000000
D 1 1.00
   1.2870000             1.0000000
D 1 1.00
   0.4335000             1.0000000
D 1 1.00
   0.1396000             1.0000000
****

AU 0
AU-ECP    4    60
g potential
  5
1 622.6287956          -60.0000000
2 136.2843607          -555.5292312
2    33.1549781          -168.0019785
2    9.9894895          -63.0399875
2    3.0481312          -4.2516681
s-g potential
  6
0 194.7374304             3.0000000
1 351.5327447          38.6020880
2 122.3270402          864.8370727
2    32.0914617          374.9935520
2    5.2451812          289.7910100
2    4.4916223          -152.4532773
p-g potential
  4
0 420.6158801             2.0000000
1 109.4417815          73.8885625
2    34.1714280          326.6729872
2    5.9879750          126.5814591
d-g potential
  5
0 219.2666158             3.0000000
1 122.7297786          55.6793149
2    63.1063369          449.1987335
2    18.3684520          215.0269091
2    4.4972844          64.0840995
f-g potential
  5
0 108.5506037             4.0000000
1    56.4795527          51.8065335
2    29.2069159          231.2183113
2    9.5440543          119.0047386
2    2.8965118          15.3424188

****

用的混合基组，Au用的赝式。谢谢了

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