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	[Gaussian] [已完結(jié)]金屬離子怎么計算不對呢？大蟲們幫忙看一下謝謝啊！ (3/931)	端木青 2011-05-26	2011-05-27 08:27:34 by kaegi
[熱點(diǎn)]	一志愿河北工業(yè)大學(xué)0817化工278分求調(diào)劑	jhybd 2026-03-24	剛剛
	[Turbomo ] [已完結(jié)]【turbomole】練習(xí)mpgrad所遇的問題，請求幫助，非常感謝 (0/571)	屠戶 2011-05-26	2011-05-26 22:33:10 by 屠戶
	[Gaussian] [已完結(jié)]求助文獻(xiàn)一篇 (金幣≥2)(1/20)	maomaotu9315 2011-05-26	2011-05-26 20:46:52 by kaegi
	[量化圖形 ] [已完結(jié)]如何表現(xiàn)3D格子里的毎一點(diǎn)的數(shù)據(jù)？ (1/287)	vallen 2011-05-24	2011-05-26 16:36:02 by vallen
	[Gaussian] [已完結(jié)]求教偶合常數(shù)讀取數(shù)據(jù)與計算 (0/442)	caurabbit 2011-05-26	2011-05-26 15:21:02 by caurabbit
	[Gaussian] [已完結(jié)][求助] 高斯尋找過渡態(tài) (1/605)	spring965 2011-05-25	2011-05-26 14:28:17 by kaegi
	[Gaussian] [已完結(jié)]NBO適合過渡金屬體系嗎 (9/1714)	sjjnew101 2011-05-23	2011-05-25 23:19:00 by fichte
	[Gaussian] [已完結(jié)]Gaussian模擬SERS (6/1424)	danyinggian 2011-05-23	2011-05-25 21:17:22 by mikesnow
	[量化新手 ] [已完結(jié)]關(guān)于結(jié)構(gòu)優(yōu)化中的對稱性問題 (9/2823)	vigaryang 2011-05-23	2011-05-25 19:07:54 by sangym
	[Gaussian] [已完結(jié)][關(guān)貼]求助：關(guān)于用Gauss看氫鍵作用 (5/1707)	suosuosky 2011-05-25	2011-05-25 17:27:50 by zhou2009
	[Gaussian] [已完結(jié)]怎樣估算某項Gaussian任務(wù)（SP，F(xiàn)REQ等）的時間，有沒有相應(yīng)的程序 (0/389)	liyuanhe211 2011-05-24	2011-05-25 16:43:02 by liyuanhe211
	[量化圖形 ] [已完結(jié)][關(guān)貼]怎么感覺swizard軟件出的IR圖沒什么變化? (0/307)	meteoric30 2011-05-25	2011-05-25 15:59:35 by meteoric30
	[Gaussian] [已完結(jié)]高斯的formchk用不了，求解 ( 1 2 ) (評閱+2) (12/3220)	cj4566 2011-04-28	2011-05-25 14:47:49 by 醋溜小白菜
	[Gaussian] [已完結(jié)]電場作用下算單點(diǎn) (0/269)	zml2009 2011-05-25	2011-05-25 14:24:21 by zml2009
	[Gaussian] [已完結(jié)]請教高手，如何修改lc-wpbe 中參數(shù)w的數(shù)值？ (2/848)	hlma_ustc 2011-04-28	2011-05-25 12:49:40 by lihb734
	[Gaussian] [已完結(jié)]請教柔性掃描和剛性掃描的適用性 (6/2764)	vigaryang 2011-05-21	2011-05-25 11:19:16 by vigaryang
	[其他] [已完結(jié)][關(guān)貼]ADF與GAUSSIAN軟件的那個軟件的認(rèn)可度更高 (9/2234)	wsyfenglang 2011-05-24	2011-05-25 11:03:31 by ghcacj
	[Gaussian] [已完結(jié)]電子軌道分布中的紅色和綠色表示什么急！ (2/1106)	chenxf122 2011-05-24	2011-05-25 08:59:23 by zmcommon
	[Gaussian] [已完結(jié)]關(guān)于勢能面掃描��！ ( 1 2 ) (11/2359)	suosuosky 2011-05-19	2011-05-24 20:57:35 by suosuosky
	[量化新手 ] [已完結(jié)]為什么只有前四周期有全電子基組呢？ (3/1285)	qzhost 2011-05-24	2011-05-24 18:32:31 by chrinide
	[Gaussian] [已完結(jié)]優(yōu)化含Ir的陽離子幾何結(jié)構(gòu)，居然出現(xiàn)DiagDN has N= 1918 LTot= 5788 but NE2= 3 (1/472)	wutongshun 2011-05-13	2011-05-24 16:48:10 by sqh929
	[Gaussian] [已完結(jié)]各位大俠，麻煩指導(dǎo)一下，在計算S0.S1，T1時，電荷和多重度有沒有變化，謝謝 (5/1411)	sqh929 2011-05-22	2011-05-24 14:48:37 by sqh929
	[Gaussian] [已完結(jié)]關(guān)于鍵長的讀取 (6/574)	suosuosky 2011-05-24	2011-05-24 14:31:09 by gmy1990
	[Gaussian] [已完結(jié)]關(guān)于銅和鋅配合物分子的優(yōu)化 (0/374)	2007071536 2011-05-24	2011-05-24 14:28:03 by 2007071536
	[Gaussian] [已完結(jié)]求助：關(guān)于TDDFT出錯！ (6/901)	suosuosky 2011-05-24	2011-05-24 14:17:20 by lihb734
	[Gaussian] [已完結(jié)]求助一下 (2/598)	sqh929 2011-05-24	2011-05-24 14:15:47 by 2007071536
	[Gaussian] [已完結(jié)]求各種基組的基函數(shù)數(shù)目和高斯函數(shù)數(shù)目 (1/1600)	liyuanhe211 2011-05-24	2011-05-24 13:33:50 by gmy1990
	[Gaussian] [已完結(jié)]求一個自由能方面的問題（3-21g* 5d，6-31+g** 5d） (2/659)	zhulty 2011-05-23	2011-05-24 07:46:13 by mchen10
	[Gaussian] [已完結(jié)]關(guān)于高斯 (2/648)	wangyudany 2011-05-22	2011-05-23 20:48:28 by xj544
	[Gaussian] [已完結(jié)]ONIOM方法中l(wèi)ink atom？ (6/1561)	charityqi 2011-05-15	2011-05-23 19:58:25 by charityqi
	[Gaussian] [已完結(jié)]高斯掃勢能面的問題 (6/1820)	asaki 2011-05-06	2011-05-23 15:40:12 by asaki
	[量化新手 ] [已完結(jié)]如何根據(jù)過渡態(tài)的頻率判斷其和原料產(chǎn)物的關(guān)系？ (3/1509)	invincibly 2011-05-22	2011-05-23 12:29:43 by zhangmt
	[Gaussian] [已完結(jié)]計算CH3OH能級 (1/259)	zgzuo 2011-05-23	2011-05-23 11:33:17 by zgzuo
	[Gaussian] [已完結(jié)]高斯優(yōu)化 (4/813)	zml2009 2011-05-22	2011-05-23 09:46:07 by zml2009
	[量化新手 ] [已完結(jié)]G3large基組 (7/1881)	dreamyeye 2011-05-22	2011-05-23 00:02:57 by dreamyeye
	[Gaussian] [已完結(jié)]高斯03能算不同pH值的熒光光譜嗎？ (2/439)	461018249 2011-05-21	2011-05-22 23:30:12 by 461018249
	[其他] [已完結(jié)][關(guān)貼]翻譯 (金幣≥1)(0/39)	cloudyfrog 2011-05-22	2011-05-22 22:17:45 by cloudyfrog
	[Gaussian] [已完結(jié)]Gaussian--熱力學(xué)--混合機(jī)組---酸性環(huán)境 (2/679)	Jonathan_shi 2011-05-21	2011-05-22 18:56:54 by wangyudany
	[Gaussian] [已完結(jié)]請問一個IRC能量的提取問題，謝謝各位 (2/831)	wcszbd2008 2011-05-21	2011-05-22 16:11:11 by kaegi
	[Gaussian] [已完結(jié)]SCAN 中可以同時做CP校正么？ (4/1292)	亍寞 2011-05-21	2011-05-22 15:17:19 by 亍寞
	[Gaussian] [已完結(jié)]請求計算鐵氧卟啉氧化乙烯過渡態(tài)代碼 (4/710)	qinfang 2011-05-22	2011-05-22 13:33:36 by yjcmwgk
	[Gaussian] [已完結(jié)]MP2在PCM下弱相互作用能量掃描出現(xiàn)跳躍 (6/1301)	domilar 2011-05-18	2011-05-21 18:56:27 by domilar
	[Gaussian] [已完結(jié)]在ONIOM優(yōu)化中加關(guān)鍵詞GDIIS，對計算的精度有沒有影響 (1/524)	huying15 2011-05-21	2011-05-21 17:17:27 by ifmc1234
	[Gaussian] [已完結(jié)]硅烷吸附 (8/870)	lm214019 2011-05-19	2011-05-21 13:45:09 by lm214019
	[Gaussian] [已完結(jié)]高分求助，金幣乃身外之物 (4/556)	xudongyu1102 2011-05-20	2011-05-21 13:19:06 by xudongyu1102
	[Gaussian] [已完結(jié)]求助：巰基嘧啶的基本性質(zhì)有哪些呀？ (2/594)	Captain-Jack 2011-05-16	2011-05-21 10:46:24 by kaegi
	[量化新手 ] [已完結(jié)]量子力學(xué)與表面科學(xué) (0/284)	WYUMater 2011-05-21	2011-05-21 09:52:59 by Jungch
	[Gaussian] [已完結(jié)]計算CUBE (6/1382)	zzl7337 2011-05-17	2011-05-20 18:25:21 by boylc789
	[Gaussian] [已完結(jié)]為何用同樣的方法，軟件之間差異這么大？ ( 1 2 ) (16/2411)	ghcacj 2011-05-18	2011-05-20 18:21:55 by ghcacj
	[Gaussian] [已完結(jié)]gauss優(yōu)化結(jié)構(gòu)，求助 (9/1350)	haweilan_sy 2011-05-19	2011-05-20 10:14:30 by haweilan_sy
	[Gaussian] [已完結(jié)]理論計算比較：配體的質(zhì)子化穩(wěn)定還是和堿金屬作用穩(wěn)定 ( 1 2 ) (12/2201)	小丁0912 2011-05-17	2011-05-20 09:19:44 by xp5701688
	[其他] [已完結(jié)]忐忑的問個問題：分子運(yùn)動與溫度的關(guān)系 (金幣≥10)(2/58)	ichandihr 2011-05-16	2011-05-20 08:59:38 by ichandihr
	[Gaussian] [已完結(jié)]光譜計算求教 (0/418)	ww1987 2011-05-19	2011-05-19 20:22:26 by ww1987
	[其他] [已完結(jié)]求Harvey教授的MECP crossing 2004 程序包 (5/1150)	idliuqiong 2011-05-19	2011-05-19 18:36:33 by fichte
	[量化圖形 ] [已完結(jié)]How to obtain magnetic orbitals diagram (0/352)	求學(xué)者@鳳子 2011-05-19	2011-05-19 15:05:20 by 求學(xué)者@鳳子
	[ChemOff ] [已完結(jié)]chemoffice 和2010版的ppt (金幣≥80)(2/159)	xiao@chen 2011-05-17	2011-05-19 13:37:11 by hongliushu03
	[Gaussian] [已完結(jié)]自旋污染 ( 1 2 ) (10/2121)	danyinggian 2011-05-14	2011-05-19 10:48:00 by mchen10
	[Gaussian] [已完結(jié)]結(jié)合能 (1/1026)	hustyh0801 2011-04-30	2011-05-18 22:00:29 by kaegi
	[Gaussian] [已完結(jié)]高斯09版pcm計算輸出結(jié)果？ (1/711)	liujkbenben 2011-05-03	2011-05-18 21:47:13 by kaegi
	[Gaussian] [已完結(jié)]BSSE能量校正值為負(fù)怎么解決？ (0/799)	S07111072 2011-05-18	2011-05-18 21:40:22 by S07111072
	[Gaussian] [已完結(jié)]求高斯計算中配位鍵如何畫 (3/2781)	hailinglrz 2011-04-30	2011-05-18 21:36:51 by kaegi
	[Gaussian] [已完結(jié)]溶劑化效應(yīng)報錯，急求各位大蝦 (3/1303)	六塊石頭 2011-05-08	2011-05-18 21:09:33 by kaegi
	[量化新手 ] [已完結(jié)]如何根據(jù)實(shí)驗值（鍵長，鍵角，偶極矩）計算三原子分子電荷。 (6/2070)	popo8307 2011-05-14	2011-05-18 21:02:17 by kaegi
	[Gaussian] [已完結(jié)]ONIOM計算的收斂問題 (1/489)	huying15 2011-05-16	2011-05-18 20:52:31 by kaegi
	[Gaussian] [已完結(jié)]在高斯中用oniom方法為什么固定low層的原子會出錯 (2/499)	voleyes 2011-04-29	2011-05-18 20:42:05 by kaegi
	[Turbomo ] [已完結(jié)][關(guān)貼]求助：Turbomole 中 ired 步驟出現(xiàn) Warning! (1/1043)	daiyulan85 2011-05-18	2011-05-18 19:12:48 by daiyulan85
	[Gaussian] [已完結(jié)]怎么算非共線磁性 (0/460)	ikea1984 2011-05-18	2011-05-18 15:30:24 by ikea1984
	[Gaussian] [專家] [已完結(jié)]為什么C60是n型半導(dǎo)體而不是p型半導(dǎo)體 (0/1724)	ggdh 2011-05-09	2011-05-18 14:33:31 by ggdh
	[Gaussian] [已完結(jié)]鐵氧卟啉中的鐵是幾價，整個分子的多重度是多少 (0/903)	zhulty 2011-05-09	2011-05-18 14:33:17 by zhulty
	[Gaussian] [已完結(jié)]求助：第一超極化率β (0/379)	liangshash 2011-05-18	2011-05-18 11:38:38 by liangshash
	[Gaussian] [已完結(jié)]au . esu單位轉(zhuǎn)換問題 (1/1018)	cloudyfrog 2011-05-09	2011-05-17 20:24:46 by nanasj
	[Gaussian] [已完結(jié)]Gaussian計算完畢，out文件打開后發(fā)現(xiàn)有些化學(xué)鍵消失了 (2/3210)	blackfish688 2011-05-17	2011-05-17 16:18:22 by hexinchem
	[Gaussian] [已完結(jié)]Gaussian09 能做把單獨(dú)一個分子放在盒子中的PBC計算嗎 (1/870)	mjjwhs 2011-05-14	2011-05-17 14:26:54 by liyuanhe211
	[Gaussian] [已完結(jié)]用Gussian09 .mp2/aug-ccpvqz算氫分子離子的頻率出錯 (8/2041)	zq5536 2011-05-15	2011-05-17 10:50:05 by hairan
	[Gaussian] [已完結(jié)]怎樣加快ONIOM計算的速度 (6/1322)	huying15 2011-05-15	2011-05-17 10:42:28 by huying15
	[Gaussian] [已完結(jié)]虛頻消除后還需要在進(jìn)行優(yōu)化計算么？ (5/1039)	小白如水 2011-05-15	2011-05-17 10:28:32 by 小白如水
	[Gaussian] [已完結(jié)]Gaussveiw中如何顯示Scan的三維圖？（PES） (0/400)	liyuanhe211 2011-05-17	2011-05-17 09:30:40 by liyuanhe211
	[Gaussian] [已完結(jié)]求助一個關(guān)于電腦知識的問題 ( 1 2 ) (12/1038)	zhulty 2011-05-14	2011-05-16 22:32:51 by mchen10
	[Gaussian] [已完結(jié)]限制開殼層計算單電能出錯 ( 1 2 ) (10/2679)	gtolv8688 2011-05-14	2011-05-16 21:29:41 by gtolv8688
	[Gaussian] [已完結(jié)]開殼層體系自旋破損 (2/474)	求學(xué)者@鳳子 2011-05-16	2011-05-16 19:11:28 by 求學(xué)者@鳳子
	[Gaussian] [已完結(jié)]out里的分子結(jié)構(gòu)轉(zhuǎn)入新的.gjf，應(yīng)復(fù)制哪一部分作為新的分子結(jié)構(gòu)說明？ (4/1089)	liyuanhe211 2011-05-16	2011-05-16 15:52:39 by xj544
	[Gaussian] [已完結(jié)]軌道有問號，消除不了 (6/1112)	dreamyeye 2011-05-14	2011-05-16 08:42:02 by coolrainbow
	[量化新手 ] [已完結(jié)]新手，問個有關(guān)量化學(xué)習(xí)流程的問題，大哥大姐們幫幫我 ( 1 2 3 4 ) (評閱+2) (金幣≥19)(31/224)	西西很可憐 2011-05-13	2011-05-15 20:59:07 by 西西很可憐
	[其他] [已完結(jié)]求量化計算軟件DV-Xa ( 1 2 ) (評閱-150) (12/2108)	sharper56 2011-05-11	2011-05-15 19:44:35 by sharper56
	[Gamess/ ] [已完結(jié)]Gamess-NEDA結(jié)果求助... (7/1651)	亍寞 2011-05-12	2011-05-15 14:30:20 by 亍寞
	[Gaussian] [已完結(jié)]計算中的振動分析干什么用 (2/1343)	liull12050 2011-05-15	2011-05-15 13:40:21 by zhangmt
	[其他] [已完結(jié)]N,N-bis(4-bromobutyl)-4-nitrobenzenamine (金幣≥1)(3/57)	cloudyfrog 2011-05-14	2011-05-15 13:09:49 by xslin810908
	[Gaussian] [已完結(jié)]AIM分析求助 (5/1161)	ww1987 2011-05-03	2011-05-15 00:15:07 by ww1987
	[Gaussian] [已完結(jié)]gauss view 4.0自定義分子片斷 (0/1063)	wutongshun 2011-05-13	2011-05-14 11:54:06 by wutongshun
	[Gaussian] [已完結(jié)]高斯如何進(jìn)行交換函的計算 (4/744)	x7511413 2011-05-12	2011-05-14 08:51:06 by x7511413
	[Gaussian] [已完結(jié)]那位大俠指導(dǎo)下如何利用Gaussian計算過渡態(tài) (7/1870)	wsyfenglang 2011-05-05	2011-05-13 22:32:53 by wsyfenglang
	[Gaussian] [已完結(jié)]氫轉(zhuǎn)移，si，ge基團(tuán)轉(zhuǎn)移 (0/230)	wslnwzj 2011-05-13	2011-05-13 21:38:42 by wslnwzj
	[Gaussian] [已完結(jié)]高斯view中一個5邊形的12面體怎么畫，大家指導(dǎo)一下。自學(xué)的高斯。 (1/912)	yifengyejin 2011-05-13	2011-05-13 21:01:25 by gmy1990
	[Gaussian] [已完結(jié)]求GaussView 5 Linux x64~~（沒有的話4或者3也都可以） (1/579)	liyuanhe211 2011-05-13	2011-05-13 19:28:35 by wntc
	[Gaussian] [已完結(jié)]求GaussianView4.1.2安裝文件及相應(yīng)密碼 (0/344)	xiguatailan 2011-05-11	2011-05-13 16:30:47 by xiguatailan
	[Gaussian] [已完結(jié)]能隙 (0/267)	zml2009 2011-05-13	2011-05-13 16:24:32 by zml2009
	[Gaussian] [已完結(jié)]高斯view中，兩個8邊形的面是平行的，但是怎么調(diào)節(jié)成能夠完全重合的那種平行？ (7/1314)	yifengyejin 2011-05-09	2011-05-13 14:24:31 by yongma2008
	[Gaussian] [已完結(jié)]關(guān)于TD計算結(jié)果的描述 (2/578)	yjcmwgk 2011-05-12	2011-05-13 14:13:18 by richen0564
	[量化圖形 ] [已完結(jié)]Gaussview畫出的軌道圖對金屬的內(nèi)層軌道或者外層軌道的貢獻(xiàn)顯示不出來！ (5/2068)	crystal0714 2011-05-10	2011-05-13 12:06:52 by crystal0714
	[其他] [已完結(jié)]想學(xué)習(xí)量化計算，請求指導(dǎo) (3/1803)	tanya 2011-05-13	2011-05-13 11:45:12 by yjcmwgk