版塊導(dǎo)航: 正在加載中...

登錄注冊

應(yīng)《網(wǎng)絡(luò)安全法》要求，自2017年10月1日起，未進行實名認(rèn)證將不得使用互聯(lián)網(wǎng)跟帖服務(wù)。為保障您的帳號能夠正常使用，請盡快對帳號進行手機號驗證，感謝您的理解與支持！

24小時熱門版塊排行榜

北京石油化工學(xué)院2026年研究生招生接收調(diào)劑公告

返回列表

當(dāng)前只顯示滿足指定條件的回帖，點擊這里查看本話題的所有回帖

dreamyeye

木蟲 (著名寫手)

應(yīng)助: 39 (小學(xué)生)
金幣: 2029.6
散金: 209
紅花: 7
帖子: 1049
在線: 357.9小時
蟲號: 577095
注冊: 2008-06-22
性別: GG
專業(yè): 理論和計算化學(xué)

[求助] G3large基組

想用G3方法，文獻說其中有個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，文章中說列在一個網(wǎng)站里，http://chemistry.anl.gov/compmat/，但是這個網(wǎng)站又禁止我訪問，不清楚是什么原因，有沒有大俠幫忙告知一下G3large基組到底具體是什么

回復(fù)此樓

» 猜你喜歡

一志愿南大理論與計算化學(xué)方向（070300）342分，求調(diào)劑已經(jīng)有1人回復(fù)
歡迎化學(xué)、化工、物理、材料、或計算機背景的考研咨詢已經(jīng)有0人回復(fù)
物理化學(xué)論文潤色/翻譯怎么收費? 已經(jīng)有240人回復(fù)
哈爾濱工業(yè)大學(xué)（深圳）綠色化學(xué)團隊招收2026年秋季入學(xué)博士生已經(jīng)有11人回復(fù)
澳大利亞昆士蘭科技大學(xué)PhD博士獎學(xué)金已經(jīng)有0人回復(fù)
【211博士招生】環(huán)境化學(xué)、地學(xué)、毒理方向，擅長污染物遷移轉(zhuǎn)化降解、計算模擬者優(yōu)先已經(jīng)有17人回復(fù)
求助如何利用vasp計算磁光克爾效應(yīng) 已經(jīng)有1人回復(fù)
070300總分298求調(diào)劑已經(jīng)有2人回復(fù)
一志愿廈門大學(xué)化學(xué)學(xué)碩307求調(diào)劑已經(jīng)有10人回復(fù)
理論與計算化學(xué)方向調(diào)劑——初試388分（數(shù)學(xué)144）已經(jīng)有0人回復(fù)

» 本主題相關(guān)價值貼推薦，對您同樣有幫助:

【Journal Club】第3講水稻全基因組基因網(wǎng)絡(luò)生物信息學(xué)平臺的建立已經(jīng)有33人回復(fù)
Li Na K Zn 金屬有機化合物能否用6-31G 基組？已經(jīng)有6人回復(fù)
弱問G3計算能量已經(jīng)有3人回復(fù)
大腸桿菌基因重組時PKD46高溫怎么都消除不了已經(jīng)有25人回復(fù)
求助一片關(guān)于基組選擇的期刊已經(jīng)有3人回復(fù)
ORCA軟件如何輸入鑭系元素的基組已經(jīng)有6人回復(fù)
【課件】藥物基因組學(xué)與個體化給藥（執(zhí)業(yè)藥師培訓(xùn)）已經(jīng)有32人回復(fù)
lanl2dz基組是基于什么樣的物理模型已經(jīng)有5人回復(fù)
【求助/交流】我剛提的植物基因組DNA的電泳圖，請高手看看已經(jīng)有12人回復(fù)
【求助/交流】求助 Erwinia chrysanthemi 的全基因組序列�。�！已經(jīng)有3人回復(fù)
【求助】求gamess 輸入使用贗勢基組與分裂基組的例子已經(jīng)有6人回復(fù)

1樓 2011-05-22 00:28:59

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

zhangmt

至尊木蟲 (著名寫手)

我叫MT

QC強帖: 5
應(yīng)助: 99 (初中生)
金幣: 6961.8
散金: 10406
紅花: 49
帖子: 1761
在線: 763.2小時
蟲號: 880392
注冊: 2009-10-22
性別: GG
專業(yè): 理論和計算化學(xué)

痛苦啊，剛才著急寫了回帖，沒有審核就發(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，罪過罪過。。。

贊一下

回復(fù)此樓

一群自以為正義凜然的年輕人將一切不能以科學(xué)解釋的事情定性為封建迷信并大刀闊斧地進行消滅，其實這是修養(yǎng)不足學(xué)識淺薄的一種體現(xiàn)，也是可惡的偏執(zhí)和愚蠢的自以

7樓2011-05-22 18:52:12

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 8 個回答

zhangmt

至尊木蟲 (著名寫手)

我叫MT

QC強帖: 5
應(yīng)助: 99 (初中生)
金幣: 6961.8
散金: 10406
紅花: 49
帖子: 1761
在線: 763.2小時
蟲號: 880392
注冊: 2009-10-22
性別: GG
專業(yè): 理論和計算化學(xué)

【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): 非常感謝你對論壇的貢獻，獎勵一下！ 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
****

贊一下(1人)

回復(fù)此樓

2樓2011-05-22 08:50:14

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

dreamyeye

木蟲 (著名寫手)

應(yīng)助: 39 (小學(xué)生)
金幣: 2029.6
散金: 209
紅花: 7
帖子: 1049
在線: 357.9小時
蟲號: 577095
注冊: 2008-06-22
性別: GG
專業(yè): 理論和計算化學(xué)

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 ...

還有一個問題，就是說這個系數(shù)里面的d是什么意思？以前用過的手工輸入的基組基本都是e的，能否告知，謝謝。

贊一下

回復(fù)此樓

3樓2011-05-22 09:21:40

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

dreamyeye

木蟲 (著名寫手)

應(yīng)助: 39 (小學(xué)生)
金幣: 2029.6
散金: 209
紅花: 7
帖子: 1049
在線: 357.9小時
蟲號: 577095
注冊: 2008-06-22
性別: GG
專業(yè): 理論和計算化學(xué)

引用回帖:

而且，有時每一行有3個數(shù)，這也是我以前沒有遇到過的，能否解釋一下，謝謝。

贊一下

回復(fù)此樓

4樓2011-05-22 09:23:08

已閱回復(fù)此樓關(guān)注TA 給TA發(fā)消息送TA紅花 TA的回帖

查看全部 8 個回答

最具人氣熱帖推薦 [查看全部]		作者	回/看	最后發(fā)表

[考研] 285求調(diào)劑 +6	AZMK 2026-03-30	9/450	2026-03-31 08:01 by jp9609
[考研] 085404 22408 315分 +3	zhuangyan123 2026-03-31	3/150	2026-03-31 07:57 by 機械調(diào)劑-北石化
[考研] 本2一志愿C9-333分，材料科學(xué)與工程，求調(diào)劑 +4	升升不降 2026-03-31	4/200	2026-03-31 07:42 by jp9609
[考研] 284求調(diào)劑 +3	小熊～～ 2026-03-31	3/150	2026-03-31 07:25 by jp9609
[考研] 材料科學(xué)與工程調(diào)劑 +10	深V宿舍吧 2026-03-30	11/550	2026-03-31 04:12 by fmesaito
[考研] 一志愿鄭大材料工程290求調(diào)劑 +12	Youth_ 2026-03-30	12/600	2026-03-31 03:34 by 蒙奇奇521
[考研] 370求調(diào)劑 +3	080700調(diào)劑 2026-03-30	3/150	2026-03-31 01:09 by A_Zhe
[考研] 生物學(xué)學(xué)碩，一志愿湖南大學(xué)，初試成績338 +7	YYYYYNNNNN 2026-03-26	9/450	2026-03-30 20:29 by YYYYYNNNNN
[考研] 334分一志愿武理材料求調(diào)劑 +16	李李不服輸 2026-03-26	16/800	2026-03-30 17:47 by wangjy2002
[考研] 化學(xué)308分調(diào)劑 +7	你好明天你好 2026-03-30	8/400	2026-03-30 13:02 by 你好明天你好
[考研] 一志愿雙一流機械285分求調(diào)劑 +4	幸運的三木 2026-03-29	5/250	2026-03-29 14:49 by Miko19
[考研] 081200-11408-276學(xué)碩求調(diào)劑 +6	崔wj 2026-03-26	6/300	2026-03-29 01:11 by hanserlol
[考研] 320分，材料與化工專業(yè)，求調(diào)劑 +9	一定上岸aaa 2026-03-27	13/650	2026-03-28 15:00 by 神馬都不懂
[考研] 275求調(diào)劑 +10	jjjjjjjjjjl 2026-03-27	10/500	2026-03-27 23:47 by barnett0632
[考研] 求調(diào)劑 +4	零八# 2026-03-27	4/200	2026-03-27 18:07 by yu221
[考研] 085602 289分求調(diào)劑 +8	WWW西西弗斯 2026-03-24	8/400	2026-03-26 16:33 by 不吃魚的貓
[考研] 085601求調(diào)劑總分293英一數(shù)二 +4	鋼鐵大炮 2026-03-24	4/200	2026-03-26 16:28 by dick_runner
[考研] 材料與化工304求B區(qū)調(diào)劑 +3	邱gl 2026-03-25	3/150	2026-03-25 19:03 by Ainin_
[考研] 考研一志愿蘇州大學(xué)初始315（英一）求調(diào)劑 +3	sbdksD 2026-03-24	4/200	2026-03-25 18:16 by xcjcqu
[考研] 各位老師您好：本人初試372分 +5	jj涌77 2026-03-25	6/300	2026-03-25 14:15 by mapenggao

亭亭五月天在线观看,亭亭五月天在线观看,国产最新av一区二区,国产 高清 中文字幕,99re热久久亚洲综合精品成人,熟妇 一区二区三区,一级做a爰片性色毛片武则天,美女的骚穴视频播放,国产美女午夜免费视频

24小時熱門版塊排行榜

dreamyeye

[求助] G3large基組

» 猜你喜歡

» 本主題相關(guān)價值貼推薦，對您同樣有幫助:

zhangmt

zhangmt

【答案】應(yīng)助回帖

dreamyeye

dreamyeye

亭亭五月天在线观看,亭亭五月天在线观看,国产最新av一区二区,国产高清中文字幕,99re热久久亚洲综合精品成人,熟妇一区二区三区,一级做a爰片性色毛片武则天,美女的骚穴视频播放,国产美女午夜免费视频

» 本主題相關(guān)價值貼推薦，對您同樣有幫助: