 |
 |
 |
| 24小時(shí)熱門(mén)版塊排行榜 |
- >論壇更新日志 (2678)
- >考研 (327)
- >導(dǎo)師招生 (231)
- >蟲(chóng)友互識(shí) (103)
- >文獻(xiàn)求助 (47)
- >考博 (38)
- >論文投稿 (37)
- >碩博家園 (33)
- >休閑灌水 (23)
- >博后之家 (22)
- >基金申請(qǐng) (16)
- >找工作 (16)
- >文獻(xiàn)求助完結(jié)子版 (14)
- >教師之家 (12)
- >招聘信息布告欄 (11)
- >論文道賀祈福 (11)
 |
 |
 |
||
 |
 |
 |
 |
 |
| 8 | 1/1 | 返回列表 |
| 查看: 1889 | 回復(fù): 7 | |||
dreamyeye木蟲(chóng) (著名寫(xiě)手)
|
[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 |
回復(fù)此樓» 猜你喜歡
上海工程技術(shù)大學(xué)生態(tài)與功能紡織品開(kāi)發(fā)研究團(tuán)隊(duì)招收學(xué)碩專碩研究生
已經(jīng)有0人回復(fù)
-
青島大學(xué)化學(xué)化工學(xué)院2026年招收調(diào)劑碩士研究生
已經(jīng)有0人回復(fù)
-
物理化學(xué)論文潤(rùn)色/翻譯怎么收費(fèi)?
已經(jīng)有85人回復(fù)
-
新能源材料方向考研調(diào)劑招生（長(zhǎng)江師范學(xué)院）
已經(jīng)有0人回復(fù)
-
0854電子信息272求調(diào)劑！
已經(jīng)有0人回復(fù)
-
化學(xué)-化工-材料-食品-生物-環(huán)境2026年研究生調(diào)劑（可以不考數(shù)學(xué)）
已經(jīng)有0人回復(fù)
-
化學(xué)-化工-材料-食品-生物-環(huán)境-農(nóng)業(yè) 2026年研究生調(diào)劑（可以不考數(shù)學(xué)）
已經(jīng)有1人回復(fù)
-
070300一志愿211，312分求調(diào)劑院校
已經(jīng)有4人回復(fù)
-
26年儲(chǔ)能、電池方向博士申請(qǐng)
已經(jīng)有0人回復(fù)
-
070300化學(xué)求調(diào)劑
已經(jīng)有3人回復(fù)
-
青島大學(xué)化學(xué)化工學(xué)院2026年招收調(diào)劑碩士研究生
已經(jīng)有0人回復(fù)
» 本主題相關(guān)價(jià)值貼推薦，對(duì)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(tái)的建立
已經(jīng)有33人回復(fù)
- Li Na K Zn 金屬有機(jī)化合物能否用6-31G 基組？
已經(jīng)有6人回復(fù)
- 弱問(wèn)G3計(jì)算能量
已經(jīng)有3人回復(fù)
- 大腸桿菌基因重組時(shí)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(gè)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(qǐng)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(shì)基組與分裂基組的例子
已經(jīng)有6人回復(fù)
zhangmt
至尊木蟲(chóng) (著名寫(xiě)手)
我叫MT
- QC強(qiáng)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(shí)
- 蟲(chóng)號(hào): 880392
- 注冊(cè): 2009-10-22
- 性別: GG
- 專業(yè): 理論和計(jì)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(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
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 **** |
2樓2011-05-22 08:50:14
dreamyeye
木蟲(chóng) (著名寫(xiě)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(shí)
- 蟲(chóng)號(hào): 577095
- 注冊(cè): 2008-06-22
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
3樓2011-05-22 09:21:40
dreamyeye
木蟲(chóng) (著名寫(xiě)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(shí)
- 蟲(chóng)號(hào): 577095
- 注冊(cè): 2008-06-22
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
4樓2011-05-22 09:23:08
hairan
木蟲(chóng) (著名寫(xiě)手)
瞌睡木蟲(chóng)
- QC強(qiáng)帖: 3
- 應(yīng)助: 61 (初中生)
- 貴賓: 1.06
- 金幣: 4974.3
- 散金: 8072
- 紅花: 44
- 帖子: 2901
- 在線: 733.4小時(shí)
- 蟲(chóng)號(hào): 432069
- 注冊(cè): 2007-08-12
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
5樓2011-05-22 13:51:40
zhangmt
至尊木蟲(chóng) (著名寫(xiě)手)
我叫MT
- QC強(qiáng)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(shí)
- 蟲(chóng)號(hào): 880392
- 注冊(cè): 2009-10-22
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
【答案】應(yīng)助回帖
★ ★ ★
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
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)�？吹降拿啃袃蓚�(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。 |
6樓2011-05-22 18:36:05
zhangmt
至尊木蟲(chóng) (著名寫(xiě)手)
我叫MT
- QC強(qiáng)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(shí)
- 蟲(chóng)號(hào): 880392
- 注冊(cè): 2009-10-22
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
7樓2011-05-22 18:52:12
dreamyeye
木蟲(chóng) (著名寫(xiě)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(shí)
- 蟲(chóng)號(hào): 577095
- 注冊(cè): 2008-06-22
- 性別: GG
- 專業(yè): 理論和計(jì)算化學(xué)
8樓2011-05-23 00:02:57
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 dreamyeye 的主題更新
| 8 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 學(xué)碩274求調(diào)劑 +13 | Li李魚(yú) 2026-03-26 | 13/650 |
|
|---|---|---|---|---|
|
|
[考研]
 一志愿大連理工大學(xué)材料求調(diào)劑
+6
|
Gymno 2026-03-30 | 6/300 |
|
|
|
[考研] 266分，求材料相關(guān)專業(yè)調(diào)劑 +6 | 哇呼哼呼哼 2026-03-30 | 8/400 |
|
|
|
[考研] 11408總分309，一志愿東南大學(xué)求調(diào)劑，不挑專業(yè) +5 | 天賦帶到THU 2026-03-29 | 6/300 |
|
|
|
[考研] 286分調(diào)劑 +10 | Faune 2026-03-30 | 11/550 |
|
|
[考研] 328求調(diào)劑 +8 | 嗯滴的基本都 2026-03-27 | 8/400 |
|
|
|
[考研] 286求調(diào)劑 +5 | Faune 2026-03-30 | 5/250 |
|
|
|
[考研] 0703化學(xué) +14 | 妮妮ninicgb 2026-03-27 | 14/700 |
|
|
|
[考研] 生物技術(shù)與工程 +7 | 1294608413 2026-03-25 | 8/400 |
|
|
|
[考研] 一志愿211，335分，0856，求調(diào)劑院校和導(dǎo)師 +7 | 傾____蕭 2026-03-27 | 8/400 |
|
|
|
[考研] 294分080500材料科學(xué)與工程求調(diào)劑 +8 | 柳溪邊 2026-03-26 | 8/400 |
|
|
|
[考研] 0856求調(diào)劑 +13 | zhn03 2026-03-25 | 14/700 |
|
|
|
[考研] 316求調(diào)劑 +7 | 江辭666 2026-03-26 | 7/350 |
|
|
|
[考研] 266分，求材料冶金能源化工等調(diào)劑 +7 | 哇呼哼呼哼 2026-03-27 | 9/450 |
|
|
|
[考研] 352分 化工與材料 +5 | 海納百川Ly 2026-03-27 | 5/250 |
|
|
|
[考研] 調(diào)劑 +3 | 李嘉圖·S·路 2026-03-27 | 3/150 |
|
|
|
[考研] 336材料求調(diào)劑 +7 | 陳瀅瑩 2026-03-26 | 9/450 |
|
|
|
[考研] 一志愿天津大學(xué)339材料與化工求調(diào)劑 +3 | 江往賣魚(yú) 2026-03-26 | 3/150 |
|
|
|
[考研] 求調(diào)劑 +3 | 李李不服輸 2026-03-25 | 3/150 |
|
|
|
[考研]
 085404電子信息284分求調(diào)劑
+4
|
13659058978 2026-03-24 | 4/200 |
|