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sophia26

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注册: 2015-03-12

[求助] 求助G3large自定义基组已有1人参与

G3large基组，文章中说列在一个网站里，http://chemistry.anl.gov/compmat/，但是这个网站已经废弃，找到一个帖子上有G3large基组，但是我用这个自定义基组重复不了文献的数据，唯一不确定的是G3large基组正确与否，有没有大侠帮忙告知一下G3large的自定义基组？不胜感激！！！
This file contains the G3large basis set used in the MP2(full) calculation in G3 theory.

Reference: "Gaussian-3 theory for molecular energies of first- and second-row compound" L.A. Curtiss, K. Raghavachari, P.C. Redfern, V.Rassolov, and J. A. Pople, J. Chem. Phys.  109, 7764 (1998).

-H 0
S 3 1.00
  0.3386500000D+02  0.2549380000D-01
  0.5094790000D+01  0.1903730000D+00
  0.1158790000D+01  0.8521610000D+00
S 1 1.00
  0.3258400000D+00  0.1000000000D+01
S 1 1.00
  0.1027410000D+00  0.1000000000D+01
S 1 1.00
  0.3600000000D-01  0.1000000000D+01
P 1 1.00
  0.1500000000D+01  0.1000000000D+01
P 1 1.00
  0.3750000000D+00  0.1000000000D+01
****

-C 0
S 6 1.00
  0.4563240000D+04  0.1966650000D-02
  0.6820240000D+03  0.1523060000D-01
  0.1549730000D+03  0.7612690000D-01
  0.4445530000D+02  0.2608010000D+00
  0.1302900000D+02  0.6164620000D+00
  0.1827730000D+01  0.2210060000D+00
SP 3 1.00
  0.2096420000D+02  0.1146600000D+00  0.4024870000D-01
  0.4803310000D+01  0.9199990000D+00  0.2375940000D+00
  0.1459330000D+01 -0.3030680000D-02  0.8158540000D+00
SP 1 1.00
  0.4834560000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.1455850000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.4380000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.1252000000D+01  0.1000000000D+01
D 1 1.00
  0.3130000000D+00  0.1000000000D+01
F 1 1.00
  0.8000000000D+00  0.1000000000D+01
P 1 1.00
  0.16000000000000D+02  0.1000000000D+01
D 1 1.00
  0.15000000000000D+02  0.1000000000D+01
****
-O 0
S 6 1.00
  0.8588500000D+04  0.1895150000D-02
  0.1297230000D+04  0.1438590000D-01
  0.2992960000D+03  0.7073200000D-01
  0.8737710000D+02  0.2400010000D+00
  0.2567890000D+02  0.5947970000D+00
  0.3740040000D+01  0.2808020000D+00
SP 3 1.00
  0.4211750000D+02  0.1138890000D+00  0.3651140000D-01
  0.9628370000D+01  0.9208110000D+00  0.2371530000D+00
  0.2853320000D+01 -0.3274470000D-02  0.8197020000D+00
SP 1 1.00
  0.9056610000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.2556110000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.8450000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.2584000000D+01  0.1000000000D+01
D 1 1.00
  0.6460000000D+00  0.1000000000D+01
F 1 1.00
  0.1400000000D+01  0.1000000000D+01
P 1 1.00
  0.27000000000000D+02  0.1000000000D+01
D 1 1.00
  0.16000000000000D+02  0.1000000000D+01
****

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