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dreamyeye

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[求助] G3large基組

想用G3方法，文獻(xiàn)說(shuō)其中有個(gè)large基組，大約為mp2/6-31+g(3d2f,2df,2p),但又有一些不同。具體的基組，文章中說(shuō)列在一個(gè)網(wǎng)站里，http://chemistry.anl.gov/compmat/，但是這個(gè)網(wǎng)站又禁止我訪問(wèn)，不清楚是什么原因，有沒(méi)有大俠幫忙告知一下G3large基組到底具體是什么

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zhangmt

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【答案】應(yīng)助回帖

★ ★ ★
dreamyeye(金幣+3): 十分感謝 2011-05-22 09:20:27
gmy1990(金幣+3): 非常感謝你對(duì)論壇的貢獻(xiàn)，獎(jiǎng)勵(lì)一下！ 2011-05-22 10:24:22
dreamyeye(金幣+3): 感謝 2011-11-17 21:01:09

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
****
-He 0
S 3 1.00
  0.9812430000D+02  0.2874520000D-01
  0.1476890000D+02  0.2080610000D+00
  0.3318830000D+01  0.8376350000D+00
S 1 1.00
  0.8740470000D+00  0.1000000000D+01
S 1 1.00
  0.2445640000D+00  0.1000000000D+01
S 1 1.00
  0.8600000000D-01  0.1000000000D+01
P 1 1.00
  0.1500000000D+01  0.1000000000D+01
P 1 1.00
  0.3750000000D+00  0.1000000000D+01
****
-Li 0
S 6 1.00
  0.9004600000D+03  0.2287040000D-02
  0.1344330000D+03  0.1763500000D-01
  0.3043650000D+02  0.8734340000D-01
  0.8626390000D+01  0.2809770000D+00
  0.2483320000D+01  0.6587410000D+00
  0.3031790000D+00  0.1187120000D+00
SP 3 1.00
  0.4868900000D+01  0.9332930000D-01  0.3276610000D-01
  0.8569240000D+00  0.9430450000D+00  0.1597920000D+00
  0.2432270000D+00 -0.2798270000D-02  0.8856670000D+00
SP 1 1.00
  0.6350700000D-01  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.2436830000D-01  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.7400000000D-02  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.4000000000D+00  0.1000000000D+01
D 1 1.00
  0.1000000000D+00  0.1000000000D+01
F 1 1.00
  0.1500000000D+00  0.1000000000D+01
P 1 1.00
  0.04000000000000D+02  0.1000000000D+01
D 1 1.00
  0.07000000000000D+02  0.1000000000D+01
****
-Be 0
S 6 1.00
  0.1682800000D+04  0.2285740000D-02
  0.2517150000D+03  0.1759380000D-01
  0.5741160000D+02  0.8633150000D-01
  0.1651710000D+02  0.2818350000D+00
  0.4853640000D+01  0.6405940000D+00
  0.6268630000D+00  0.1444670000D+00
SP 3 1.00
  0.8309380000D+01  0.1086210000D+00  0.3613440000D-01
  0.1740750000D+01  0.9273010000D+00  0.2169580000D+00
  0.4858160000D+00 -0.2971690000D-02  0.8418390000D+00
SP 1 1.00
  0.1636130000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.5672850000D-01  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.2070000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.5100000000D+00  0.1000000000D+01
D 1 1.00
  0.1275000000D+00  0.1000000000D+01
F 1 1.00
  0.2600000000D+00  0.1000000000D+01
P 1 1.00
  0.07000000000000D+02  0.1000000000D+01
D 1 1.00
  0.09000000000000D+02  0.1000000000D+01
****
-B 0
S 6 1.00
  0.2858890000D+04  0.2153750000D-02
  0.4281400000D+03  0.1658230000D-01
  0.9752820000D+02  0.8218700000D-01
  0.2796930000D+02  0.2766180000D+00
  0.8215770000D+01  0.6293160000D+00
  0.1112780000D+01  0.1737700000D+00
SP 3 1.00
  0.1324150000D+02  0.1174430000D+00  0.4181000000D-01
  0.3001660000D+01  0.9180020000D+00  0.2365750000D+00
  0.9128560000D+00 -0.2651050000D-02  0.8162140000D+00
SP 1 1.00
  0.3154540000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.9885630000D-01  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.3150000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.8020000000D+00  0.1000000000D+01
D 1 1.00
  0.2005000000D+00  0.1000000000D+01
F 1 1.00
  0.5000000000D+00  0.1000000000D+01
P 1 1.00
  0.11000000000000D+02  0.1000000000D+01
D 1 1.00
  0.13000000000000D+02  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
****
-N 0
S 6 1.00
  0.6293480000D+04  0.1969790000D-02
  0.9490440000D+03  0.1496130000D-01
  0.2187760000D+03  0.7350060000D-01
  0.6369160000D+02  0.2489370000D+00
  0.1882820000D+02  0.6024600000D+00
  0.2720230000D+01  0.2562020000D+00
SP 3 1.00
  0.3063310000D+02  0.1119060000D+00  0.3831190000D-01
  0.7026140000D+01  0.9216660000D+00  0.2374030000D+00
  0.2112050000D+01 -0.2569190000D-02  0.8175920000D+00
SP 1 1.00
  0.6840090000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.2008780000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.6390000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.1826000000D+01  0.1000000000D+01
D 1 1.00
  0.4565000000D+00  0.1000000000D+01
F 1 1.00
  0.1000000000D+01  0.1000000000D+01
P 1 1.00
  0.22000000000000D+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
****
-F 0
S 6 1.00
  0.1142710000D+05  0.1800930000D-02
  0.1722350000D+04  0.1374190000D-01
  0.3957460000D+03  0.6813340000D-01
  0.1151390000D+03  0.2333250000D+00
  0.3360260000D+02  0.5890860000D+00
  0.4919010000D+01  0.2995050000D+00
SP 3 1.00
  0.5544410000D+02  0.1145360000D+00  0.3546090000D-01
  0.1263230000D+02  0.9205120000D+00  0.2374510000D+00
  0.3717560000D+01 -0.3378040000D-02  0.8204580000D+00
SP 1 1.00
  0.1165450000D+01  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.3218920000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.1076000000D+00  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.3500000000D+01  0.1000000000D+01
D 1 1.00
  0.8750000000D+00  0.1000000000D+01
F 1 1.00
  0.1850000000D+01  0.1000000000D+01
P 1 1.00
  0.33000000000000D+02  0.1000000000D+01
D 1 1.00
  0.18000000000000D+02  0.1000000000D+01
****
-Ne 0
S 6 1.00
  0.1399570000D+05  0.1832760000D-02
  0.2117100000D+04  0.1388270000D-01
  0.4904250000D+03  0.6806870000D-01
  0.1438330000D+03  0.2313280000D+00
  0.4192650000D+02  0.5858900000D+00
  0.6156840000D+01  0.3058830000D+00
SP 3 1.00
  0.6912110000D+02  0.1191490000D+00  0.3565740000D-01
  0.1583500000D+02  0.9173750000D+00  0.2394770000D+00
  0.4673260000D+01 -0.4058390000D-02  0.8184610000D+00
SP 1 1.00
  0.1457560000D+01  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.3970570000D+00  0.1000000000D+01  0.1000000000D+01
SP 1 1.00
  0.1300000000D+00  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.4608000000D+01  0.1000000000D+01
D 1 1.00
  0.1152000000D+01  0.1000000000D+01
F 1 1.00
  0.2500000000D+01  0.1000000000D+01
P 1 1.00
  0.40000000000000D+02  0.1000000000D+01
D 1 1.00
  0.22000000000000D+02  0.1000000000D+01
****
-Na 0
S 6 1.00
  0.3616640000D+05  0.1032000000D-02
  0.5372580000D+04  0.8071000000D-02
  0.1213210000D+04  0.4212900000D-01
  0.3396230000D+03  0.1697890000D+00
  0.1095530000D+03  0.5146210000D+00
  0.3877730000D+02  0.3798170000D+00
S 3 1.00
  0.3877730000D+02  0.3747620000D+00
  0.1457590000D+02  0.5757690000D+00
  0.5269930000D+01  0.1129330000D+00
S 1 1.00
  0.1827770000D+01  0.1000000000D+01
S 1 1.00
  0.6199480000D+00  0.1000000000D+01
S 1 1.00
  0.5724000000D-01  0.1000000000D+01
S 1 1.00
  0.2404800000D-01  0.1000000000D+01
P 4 1.00
  0.1446450000D+03  0.1148500000D-01
  0.3390740000D+02  0.8238300000D-01
  0.1062850000D+02  0.3196580000D+00
  0.3823890000D+01  0.7012950000D+00
P 2 1.00
  0.1444290000D+01  0.6385060000D+00
  0.5526210000D+00  0.4253650000D+00
P 1 1.00
  0.1887200000D+00  0.1000000000D+01
P 1 1.00
  0.4650100000D-01  0.1000000000D+01
P 1 1.00
  0.1628500000D-01  0.1000000000D+01
SP 1 1.00
  0.7600000000D-02  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.7000000000D+00  0.1000000000D+01
D 1 1.00
  0.1750000000D+00  0.1000000000D+01
D 1 1.00
  0.4375000000D-01  0.1000000000D+01
F 1 1.00
  0.3000000000D+00  0.1000000000D+01
F 1 1.00
  0.7500000000D-01  0.1000000000D+01
D 1 1.00
  0.04000000000000D+02  0.1000000000D+01
F 1 1.00
  0.04000000000000D+02  0.1000000000D+01
****
-Mg 0
S 6 1.00
  0.4386650000D+05  0.9180000000D-03
  0.6605370000D+04  0.7047000000D-02
  0.1513260000D+04  0.3594100000D-01
  0.4323170000D+03  0.1414610000D+00
  0.1421490000D+03  0.4267640000D+00
  0.5139830000D+02  0.4979750000D+00
S 3 1.00
  0.5139830000D+02  0.2513550000D+00
  0.1991960000D+02  0.6186710000D+00
  0.8024740000D+01  0.1884170000D+00
S 1 1.00
  0.2508170000D+01  0.1000000000D+01
S 1 1.00
  0.8715310000D+00  0.1000000000D+01
S 1 1.00
  0.1081880000D+00  0.1000000000D+01
S 1 1.00
  0.4013000000D-01  0.1000000000D+01
P 4 1.00
  0.1938540000D+03  0.1018800000D-01
  0.4544200000D+02  0.7536000000D-01
  0.1418640000D+02  0.3074190000D+00
  0.5057510000D+01  0.7175750000D+00
P 2 1.00
  0.1888610000D+01  0.6673390000D+00
  0.7226520000D+00  0.3946490000D+00
P 1 1.00
  0.2364170000D+00  0.1000000000D+01
P 1 1.00
  0.9335800000D-01  0.1000000000D+01
P 1 1.00
  0.3480900000D-01  0.1000000000D+01
SP 1 1.00
  0.1460000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.7000000000D+00  0.1000000000D+01
D 1 1.00
  0.1750000000D+00  0.1000000000D+01
D 1 1.00
  0.4375000000D-01  0.1000000000D+01
F 1 1.00
  0.4000000000D+00  0.1000000000D+01
F 1 1.00
  0.1000000000D+00  0.1000000000D+01
D 1 1.00
  0.04000000000000D+02  0.1000000000D+01
F 1 1.00
  0.05000000000000D+02  0.1000000000D+01
****
-Al 0
S 6 1.00
  0.5486648900D+05  0.8390000000D-03
  0.8211766500D+04  0.6527000000D-02
  0.1866176100D+04  0.3366600000D-01
  0.5311293400D+03  0.1329020000D+00
  0.1751179700D+03  0.4012660000D+00
  0.6400550000D+02  0.5313380000D+00
S 3 1.00
  0.6400550000D+02  0.2023050000D+00
  0.2529250700D+02  0.6247900000D+00
  0.1053491000D+02  0.2274390000D+00
S 1 1.00
  0.3206711000D+01  0.1000000000D+01
S 1 1.00
  0.1152555000D+01  0.1000000000D+01
S 1 1.00
  0.1766780000D+00  0.1000000000D+01
S 1 1.00
  0.6523700000D-01  0.1000000000D+01
P 4 1.00
  0.2592836200D+03  0.9448000000D-02
  0.6107687000D+02  0.7097400000D-01
  0.1930323700D+02  0.2956360000D+00
  0.7010882000D+01  0.7282190000D+00
P 2 1.00
  0.2673865000D+01  0.6444670000D+00
  0.1036596000D+01  0.4174130000D+00
P 1 1.00
  0.3168190000D+00  0.1000000000D+01
P 1 1.00
  0.1142570000D+00  0.1000000000D+01
P 1 1.00
  0.4139700000D-01  0.1000000000D+01
SP 1 1.00
  0.3180000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.1300000000D+01  0.1000000000D+01
D 1 1.00
  0.3250000000D+00  0.1000000000D+01
D 1 1.00
  0.8125000000D-01  0.1000000000D+01
F 1 1.00
  0.5000000000D+00  0.1000000000D+01
F 1 1.00
  0.1250000000D+00  0.1000000000D+01
D 1 1.00
  0.06000000000000D+02  0.1000000000D+01
F 1 1.00
  0.06000000000000D+02  0.1000000000D+01
****
-Si 0
S 6 1.00
  0.6937923000D+05  0.7570000000D-03
  0.1035494000D+05  0.5932000000D-02
  0.2333879600D+04  0.3108800000D-01
  0.6571429500D+03  0.1249670000D+00
  0.2143011300D+03  0.3868970000D+00
  0.7762916800D+02  0.5548880000D+00
S 3 1.00
  0.7762916800D+02  0.1778810000D+00
  0.3063080700D+02  0.6277650000D+00
  0.1280129500D+02  0.2476230000D+00
S 1 1.00
  0.3926866000D+01  0.1000000000D+01
S 1 1.00
  0.1452343000D+01  0.1000000000D+01
S 1 1.00
  0.2562340000D+00  0.1000000000D+01
S 1 1.00
  0.9427900000D-01  0.1000000000D+01
P 4 1.00
  0.3354831900D+03  0.8866000000D-02
  0.7890036600D+02  0.6829900000D-01
  0.2498815000D+02  0.2909580000D+00
  0.9219711000D+01  0.7321170000D+00
P 2 1.00
  0.3621140000D+01  0.6198790000D+00
  0.1451310000D+01  0.4391480000D+00
P 1 1.00
  0.5049770000D+00  0.1000000000D+01
P 1 1.00
  0.1863170000D+00  0.1000000000D+01
P 1 1.00
  0.6543200000D-01  0.1000000000D+01
SP 1 1.00
  0.3310000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.1800000000D+01  0.1000000000D+01
D 1 1.00
  0.4500000000D+00  0.1000000000D+01
D 1 1.00
  0.1125000000D+00  0.1000000000D+01
F 1 1.00
  0.6400000000D+00  0.1000000000D+01
F 1 1.00
  0.1600000000D+00  0.1000000000D+01
D 1 1.00
  0.08000000000000D+02  0.1000000000D+01
F 1 1.00
  0.07000000000000D+02  0.1000000000D+01
****
-p
S 6 1.00
   77492.400000  7.869212E-04
   11605.800000  6.108245E-03
   2645.960000  3.139689E-02
   754.976000  1.242379E-01
   248.755000  3.811538E-01
      91.156500  5.595372E-01
S 3 1.00
      91.156500  1.641617E-01
      36.225700  6.259097E-01
      15.211300  2.620744E-01
S 1 1.00
      4.713800  1.000000E+00
S 1 1.00
      1.782700  1.000000E+00
S 1 1.00
      0.342500  1.000000E+00
S 1 1.00
      0.124600  1.000000E+00
P 4 1.00
   384.840000  8.967875E-03
      90.552000  6.904902E-02
      28.806000  2.928770E-01
      10.688000  7.292494E-01
P 2 1.00
      4.252100  6.325822E-01
      1.740500  4.232996E-01
P 1 1.00
      0.597900  1.000000E+00
P 1 1.00
      0.229200  1.000000E+00
P 1 1.00
      0.083800  1.000000E+00
SP 1 1.00
.3480000000D-01 .1000000000D+01 .1000000000D+01
D 1 1.00
.2200000000D+01 .1000000000D+01
D 1 1.00
.5500000000D+00 .1000000000D+01
D 1 1.00
.1375000000D+00 .1000000000D+01
F 1 1.00
.9000000000D+00 .1000000000D+01
F 1 1.00
.2250000000D+00 .1000000000D+01
D 1 1.00
  0.10000000000000D+02  0.1000000000D+01
F 1 1.00
  0.09000000000000D+02  0.1000000000D+01
****
-s
  S  6 1.00
   93413.400000  7.420791E-04
   13961.700000  5.787658E-03
   3169.910000  2.994067E-02
   902.456000  1.189282E-01
   297.158000  3.681822E-01
   108.702000  5.776336E-01
  S  3 1.00
   108.702000  1.427905E-01
      43.155300  6.246934E-01
      18.107900  2.834835E-01
  S  1 1.00
      5.570500  1.000000E+00
  S  1 1.00
      2.142700  1.000000E+00
  S  1 1.00
      0.434000  1.000000E+00
  S  1 1.00
      0.157000  1.000000E+00
  P  4 1.00
   495.040000  8.196253E-03
   117.220000  6.364204E-02
      37.507000  2.788060E-01
      13.910000  7.447404E-01
  P  2 1.00
      5.504500  6.168248E-01
      2.243300  4.402946E-01
  P  1 1.00
      0.776200  1.000000E+00
  P  1 1.00
      0.291900  1.000000E+00
  P  1 1.00
      0.102900  1.000000E+00
SP 1 1.00
.4050000000D-01 .1000000000D+01 .1000000000D+01
D 1 1.00
.2600000000D+01 .1000000000D+01
D 1 1.00
.6500000000D+00 .1000000000D+01
D 1 1.00
.1625000000D+00 .1000000000D+01
F 1 1.00
.1100000000D+01 .1000000000D+01
F 1 1.00
.2750000000D+00 .1000000000D+01
D 1 1.00
  0.11000000000000D+02  0.1000000000D+01
F 1 1.00
  0.10000000000000D+02  0.1000000000D+01
****
-cl
  S  6    1.00
105819.000000  7.423627E-04
   15872.000000  5.747318E-03
   3619.650000  2.964876E-02
   1030.800000  1.178998E-01
   339.908000  3.648532E-01
   124.538000  5.816968E-01
  S 3    1.00
   124.538000  1.370443E-01
      49.513500  6.231380E-01
      20.805600  2.903279E-01
  S 1    1.00
      6.464800 .100000D+01
  S 1    1.00
      2.525400 .100000D+01
  S 1    1.00
      0.537800 .100000D+01
  S 1    1.00
      0.193500 .100000D+01
  P 4    1.00
   589.780000  7.873332E-03
   139.850000  6.155460E-02
      44.795000  2.742514E-01
      16.612000  7.498994E-01
  P 2    1.00
      6.599500  6.147640E-01
      2.714100  4.413416E-01
  P 1    1.00
      0.952800 .100000D+01
  P 1    1.00
      0.358000 .100000D+01
  P 1    1.00
      0.125000 .100000D+01
SP 1 1.00
.4830000000D-01 .1000000000D+01 .1000000000D+01
D 1 1.00
.3000000000D+01 .1000000000D+01
D 1 1.00
.7500000000D+00 .1000000000D+01
D 1 1.00
.1875000000D+00 .1000000000D+01
F 1 1.00
.1400000000D+01 .1000000000D+01
F 1 1.00
.3500000000D+00 .1000000000D+01
D 1 1.00
  0.13000000000000D+02  0.1000000000D+01
F 1 1.00
  0.12000000000000D+02  0.1000000000D+01
****
-ar
  S  6 1.00
118022.000000  7.461902E-04
   17683.500000  5.786362E-03
   4027.770000  2.990098E-02
   1145.400000  1.191287E-01
   377.164000  3.687839E-01
   138.160000  5.767726E-01
  S  3 1.00
   138.160000  1.435931E-01
      54.989100  6.231142E-01
      23.170700  2.840810E-01
  S  1 1.00
      7.377860  1.000000E+00
  S  1 1.00
      2.923690  1.000000E+00
  S  1 1.00
      0.650405  1.000000E+00
  S  1 1.00
      0.232825  1.000000E+00
  P  4 1.00
   663.062000  7.820021E-03
   157.093000  6.148333E-02
      50.231100  2.754731E-01
      18.635300  7.488402E-01
  P  2 1.00
      7.446540 -6.282210E-01
      3.095700 -4.260202E-01
  P  1 1.00
      1.106460  1.000000E+00
  P  1 1.00
      0.415601  1.000000E+00
  P  1 1.00
      0.145449  1.000000E+00
SP 1 1.00
  0.6000000000D-01  0.1000000000D+01  0.1000000000D+01
D 1 1.00
  0.3400000000D+01  0.1000000000D+01
D 1 1.00
  0.8500000000D+00  0.1000000000D+01
D 1 1.00
  0.2125000000D+00  0.1000000000D+01
F 1 1.00
  0.1700000000D+01  0.1000000000D+01
F 1 1.00
  0.4250000000D+00  0.1000000000D+01
D 1 1.00
  0.15000000000000D+02  0.1000000000D+01
F 1 1.00
  0.14000000000000D+02  0.1000000000D+01
****

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2樓2011-05-22 08:50:14

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引用回帖:

Originally posted by zhangmt at 2011-05-22 08:50:14:
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 ...

還有一個(gè)問(wèn)題，就是說(shuō)這個(gè)系數(shù)里面的d是什么意思？以前用過(guò)的手工輸入的基組基本都是e的，能否告知，謝謝。

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3樓2011-05-22 09:21:40

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而且，有時(shí)每一行有3個(gè)數(shù)，這也是我以前沒(méi)有遇到過(guò)的，能否解釋一下，謝謝。

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gmy1990(金幣+3): 非常感謝你對(duì)論壇的貢獻(xiàn)，獎(jiǎng)勵(lì)一下！ 2011-05-22 14:18:06
dreamyeye(金幣+2): 謝謝 2011-05-22 23:56:52

引用回帖:

Originally posted by dreamyeye at 2011-05-22 00:28:59:
想用G3方法，文獻(xiàn)說(shuō)其中有個(gè)large基組，大約為mp2/6-31+g(3d2f,2df,2p),但又有一些不同。具體的基組，文章中說(shuō)列在一個(gè)網(wǎng)站里，http://chemistry.anl.gov/compmat/，但是這個(gè)網(wǎng)站又禁止我訪問(wèn)，不清楚 ...

使用Gaussian軟件的話不用自己去一步一步的算
直接在命令行寫(xiě)上一個(gè) G3關(guān)鍵詞就行了

不過(guò)推薦使用CBS-QB3代替G3，精度類(lèi)似甚至還好一點(diǎn)，計(jì)算量小的多了。

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5樓2011-05-22 13:51:40

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gmy1990(金幣+3): 非常感謝你對(duì)論壇的貢獻(xiàn)，獎(jiǎng)勵(lì)一下！ 2011-05-22 18:39:38
dreamyeye(金幣+2): 感謝解釋，雖然有誤 2011-05-23 00:04:02

1、關(guān)于輸入輸出的格式中，字母D的問(wèn)題：在浮點(diǎn)型數(shù)字的輸入輸出時(shí)，為了獲得盡量多的有效數(shù)字，習(xí)慣上計(jì)算機(jī)采用科學(xué)計(jì)數(shù)法，也就是把數(shù)字分為兩個(gè)部分，寫(xiě)成A*10^B這樣的格式，其中A為1-10之間的浮點(diǎn)小數(shù)，B是10的指數(shù)部分，為整數(shù)，最初計(jì)算機(jī)編程的設(shè)計(jì)上將這二者之間用E隔開(kāi)，表示后面的數(shù)字是指數(shù)部分(Exponent)，有的語(yǔ)言用小寫(xiě)e，有的語(yǔ)言用大寫(xiě)的E，沒(méi)有區(qū)別。后來(lái)由于科學(xué)計(jì)算對(duì)數(shù)字的精度要求超級(jí)嚴(yán)格，單精度浮點(diǎn)數(shù)計(jì)算產(chǎn)生的誤差大于我們需要的標(biāo)準(zhǔn)，所以多數(shù)計(jì)算機(jī)編程語(yǔ)言支持雙精度的浮點(diǎn)數(shù)計(jì)算，此時(shí)的輸入輸出改用D來(lái)隔離，表示雙精度的意思（Double precision）。這個(gè)你知不知道都沒(méi)關(guān)系，不影響你的計(jì)算。
2、關(guān)于每行的數(shù)字問(wèn)題：Gaussian使用的基組多位GTO類(lèi)型，為了能夠更精確地表達(dá)STO，經(jīng)常需要多個(gè)GTO來(lái)擬合一個(gè)STO，也就是比如：
c1*exp(-b1*r^2) + c2*exp(-b2*r^2) + c3*exp(-b3*r^2)之類(lèi)的�；M中給出的初始猜就是這個(gè)組合中的c1 c2 c3 b1 b2 b3之類(lèi)的參數(shù)，其中c1 c2 c3我們習(xí)慣稱為系數(shù)，b1 b2 b3稱為指數(shù)。如果不用多個(gè)GTO組合，那么，僅僅給出b1 c1即可，也就是你經(jīng)常看到的每行兩個(gè)數(shù)字，如上例中，第一個(gè)H的基組：
-H 0
S 3 1.00
0.3386500000D+02 0.2549380000D-01
就是說(shuō)，這個(gè)STO其實(shí)就是 0.0254938*exp(-33.865 r^2)
為了計(jì)算上更加省事，在能夠用盡量少的函數(shù)就能擬合出充分精度的結(jié)果時(shí)，我們可以讓部分處于相同層的s軌道和p軌道用同樣指數(shù)的GTO函數(shù)來(lái)組合而成STO——當(dāng)然，要各自采用不同的系數(shù)，這個(gè)時(shí)候，軌道就寫(xiě)成SP，表示s和p軌道的基函數(shù)在指數(shù)級(jí)別上是簡(jiǎn)并的，只靠系數(shù)不同來(lái)區(qū)分各自的行為，這個(gè)時(shí)候再給出的初始猜就是只用給出一個(gè)指數(shù)，兩個(gè)系數(shù)即可，也就是你看到的每行三個(gè)數(shù)字的時(shí)候，同樣以上面的例子中，C的2s 2p軌道的基函數(shù)為例：
SP 3 1.00
0.2096420000D+02 0.1146600000D+00 0.4024870000D-01
此意味著：
C 2s (STO1)=0.11466 * exp(-20.9642 r^2)
C 2p (STO1)=0.0402487 * exp(-20.9642 r^2)
可以看出，他們的指數(shù)部分相同，而系數(shù)不同。
注意，我只列了其中一個(gè)STO，而從SP后面的3可以看出，這是個(gè)劈裂基組，也就是要3個(gè)STO組合起來(lái)才代表2s或者2p的軌道波函數(shù)。前述的H的例子，也是個(gè)裂分的基組。
其實(shí)，這兩個(gè)答案，如果你簡(jiǎn)單的計(jì)算，是不需要知道的。。。直接用就是了。不過(guò)，多學(xué)一點(diǎn)沒(méi)有壞處，懂一些總比不懂要好些。。呵呵。。祝好。

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6樓2011-05-22 18:36:05

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zhangmt

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痛苦啊，剛才著急寫(xiě)了回帖，沒(méi)有審核就發(fā)出去了。
文中關(guān)于劈裂基組的描述有誤，以上兩個(gè)例子中的情況，并非劈裂基組，而是壓縮型GTO基組，因此后面給出的關(guān)于STO的描述公式是錯(cuò)誤的，版主能否改成非應(yīng)助貼，讓我修正一下。。。否則，誤人子弟，罪過(guò)罪過(guò)。。。

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引用回帖:

Originally posted by zhangmt at 2011-05-22 18:52:12:
痛苦啊，剛才著急寫(xiě)了回帖，沒(méi)有審核就發(fā)出去了。
文中關(guān)于劈裂基組的描述有誤，以上兩個(gè)例子中的情況，并非劈裂基組，而是壓縮型GTO基組，因此后面給出的關(guān)于STO的描述公式是錯(cuò)誤的，版主能否改成非應(yīng)助貼，讓我 ...

呵呵，還是謝謝，就不用麻煩斑竹了吧，要不再發(fā)一條，把錯(cuò)誤的地方改過(guò)來(lái)。謝謝

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