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	[MS] 【分享】MS castep 計算化學(xué)高級教程 (評閱+1) (金幣≥10)(6/291)	lixxyyzzz 2009-06-04	2011-03-12 13:32:43 by 陳余酒家
[熱點]	求調(diào)劑	.m.. 2026-03-23	剛剛
	[MS] 【求助】HF/6-31G方法得出的初始結(jié)構(gòu) (5/795)	liujuan8704 2011-03-07	2011-03-12 11:19:53 by liujuan8704
	[MS] 【求助】Castep中如何計算自由原子的能量？ ( 1 2 ) (10/2713)	freshman8185 2010-12-23	2011-03-12 10:50:33 by freshman8185
	[MS] 【求助】dmol過渡態(tài)計算問題 (1/550)	charityqi 2011-03-10	2011-03-12 08:47:58 by liancsh
	[MS] 【求助】MS 5.5 中DFT-D算法應(yīng)該怎么算？ (2/882)	xiaocuicui 2011-03-11	2011-03-11 22:44:00 by xiaocuicui
	[MS] 【求助】請問不同版本的MSwindow和linux 可以一起用嗎？ (3/354)	lynarcissusly 2011-03-11	2011-03-11 22:15:06 by qasd
	[MS] 【求助】MS 計算時電荷數(shù)怎么設(shè)？ (0/831)	yshl7237 2011-03-11	2011-03-11 21:46:03 by yshl7237
	[MS] 【其他】算過不同濃度摻雜的同志請看過來 (2/392)	張麗英 2011-03-01	2011-03-11 20:04:04 by zhanghuiyuan
	[MS] 【求助】某晶面的差分電荷分布圖怎么得到？態(tài)密度怎么積分的？ (6/1921)	liuy1235 2011-03-11	2011-03-11 18:20:49 by liuy1235
	[MS] 【求助】大家看看誰有這本書，許諾100金幣 (2/385)	yrx19861111 2011-03-11	2011-03-11 16:39:41 by hakuna
	[MS] 【求助】DMOL3中TS search中斷后能否繼續(xù)計算？ (8/2062)	紫石嬰寧 2011-03-10	2011-03-11 14:25:48 by mountwar
	[MS] 【求助】銳鈦礦相TiO2摻F的摻雜濃度？ (1/255)	freshman8185 2011-03-11	2011-03-11 14:02:34 by lfzlpd
	[MS] 【求助】晶體結(jié)構(gòu)圖 (1/445)	mountwar 2011-03-08	2011-03-11 12:38:55 by lxj1989
	[MS] 【求助】過渡態(tài)搜索進(jìn)行不下去？ (3/934)	charityqi 2010-11-27	2011-03-10 21:32:25 by liancsh
	[MS] 【求助】請教在MS中是否可以對不同的部分使用不同的力場 (2/503)	blueybz 2011-03-03	2011-03-10 21:30:47 by qasd
	[MS] 【求助】服務(wù)器的系統(tǒng)安裝 (0/256)	sss3012 2011-03-10	2011-03-10 20:36:19 by sss3012
	[MS] [關(guān)貼]【求助】能帶圖橫坐標(biāo)中為什么總有特殊的K點？ (1/358)	zcntydyd 2011-03-02	2011-03-10 19:53:58 by wyding
	[MS] 【求助】ms運行時出錯，與gateway有關(guān) (3/1234)	wunianleng 2011-03-10	2011-03-10 16:34:47 by 5858797
	[MS] 【求助】主節(jié)點斷了 (5/409)	zhenfeili 2011-03-10	2011-03-10 11:09:35 by zhenfeili
	[MS] 【求助】計算得到半導(dǎo)體結(jié)構(gòu)能帶全部在費米能級以下，請高手分析，有價值回復(fù)重獎 (12/2456)	ljjhb1 2011-03-09	2011-03-10 11:06:22 by ljjhb1
	[MS] 【求助】態(tài)密度圖橫軸坐標(biāo)能量范圍如何設(shè)定 (5/1933)	purewater2715 2011-03-09	2011-03-10 09:21:07 by qiudong1009
	[MS] 【求助】沒有pDOS (7/1599)	zhenfeili 2011-03-06	2011-03-09 21:51:04 by zhenfeili
	[MS] 【求助】牛人前輩請進(jìn) 如何用MS計算兩個半導(dǎo)體界面的性質(zhì) 包括能量和光譜 (0/164)	xingkai2569 2011-03-09	2011-03-09 21:48:37 by xingkai2569
	[MS] 【求助】計算時能量震蕩怎么辦 (1/413)	yshl7237 2011-03-09	2011-03-09 15:02:18 by jiewei
	[MS] 【求助】CCDC程序有何作用 (0/463)	mountwar 2011-03-09	2011-03-09 10:22:14 by mountwar
	[MS] 【求助】MS5.0并行安裝出錯了 (5/1344)	pingfan2010 2010-11-19	2011-03-09 09:40:13 by galiha
	[MS] 【求助】CASTEP計算立方晶胞彈性性質(zhì)，結(jié)果剪切模量以及楊氏模量隨著壓力的增大而減小 (3/2421)	meimeidyh 2011-02-23	2011-03-08 20:49:42 by babaleo
	[MS] 【求助】請問在MS的AC模塊中怎么調(diào)用Dreiding.off力場，AC只識別.frc為后綴的力場。謝 (0/909)	zhangyu08 2011-03-08	2011-03-08 18:27:33 by zhangyu08
	[MS] [關(guān)貼]【求助】緊急求助 (1/219)	convenient 2011-03-08	2011-03-08 14:14:29 by sunyang1988
	[MS] 【求助】Warning in parameters_read+優(yōu)化不能收斂�。� (3/429)	qiudong1009 2011-03-08	2011-03-08 10:15:55 by fzx2008
	[MS] 【求助】很急！��！請各位高手幫忙解決一下！ (3/546)	05111034 2010-07-16	2011-03-08 09:33:11 by qiudong1009
	[MS] 【求助】一個Alq3晶體結(jié)構(gòu) (0/321)	nww346 2011-03-08	2011-03-08 09:06:34 by nww346
	[MS] 【求助】l聯(lián)絡(luò)錯誤 (0/877)	zhenfeili 2011-03-08	2011-03-08 08:50:57 by zhenfeili
	[MS] 【求助】core level spectroscopy 是什么 (1/715)	Excaliburn 2011-03-07	2011-03-07 21:09:44 by identation
	[MS] 【求助】MS怎么看能帶在是空間的投影？ (0/259)	賀儀 2011-03-07	2011-03-07 17:08:41 by 賀儀
	[MS] 【求助】為什么用outmol中數(shù)據(jù)畫出的能帶和從能帶圖中輸出數(shù)據(jù)得到的結(jié)果不同？？ (1/416)	ddang100 2011-03-04	2011-03-07 16:30:01 by ddang100
	[MS] 【其他】自由能變化計算 (4/718)	5858797 2010-11-23	2011-03-07 15:46:33 by liujuan8704
	[MS] 【求助】MS老是出現(xiàn)不明錯誤？高手幫幫忙吧。。。 (1/376)	freshman8185 2011-03-07	2011-03-07 10:07:28 by zzy870720z
	[MS] 【求助】DMol3的說明給了兩種TS的方法，有什么區(qū)別 (1/547)	xiaojivan 2011-01-23	2011-03-07 08:40:11 by liancsh
	[MS] [關(guān)貼]【分享】請問Casetep中內(nèi)參數(shù)u是直接看到的還是算出來的，如果是算出來的，怎么算？ (評閱-2) (0/182)	jhniu8233 2011-03-06	2011-03-06 21:19:15 by jhniu8233
	[MS] 【求助】spilling parameter如何翻譯？ (4/421)	Hector8275 2011-01-10	2011-03-06 11:28:40 by D調(diào)幻想
	[MS] 【求助】關(guān)于Dielectric function的計算與實際測量的介電頻譜的關(guān)系 (7/1865)	Hector8275 2011-03-01	2011-03-06 11:27:53 by D調(diào)幻想
	[MS] 【求助】MS 只能安裝在系統(tǒng)盤嗎 (5/670)	Excaliburn 2011-03-05	2011-03-06 11:13:13 by liancsh
	[MS] 【求助】求論文《應(yīng)用第一原理密度泛函理論研究鍍在過渡金屬上的單層石墨烯的能帶結(jié)構(gòu) (0/343)	daybreak916 2011-03-05	2011-03-05 23:16:39 by daybreak916
	[MS] 【求助】MS軟件對顯卡要求高嗎？服務(wù)器需要再配顯卡嗎？ (6/1461)	avast2009 2011-03-04	2011-03-05 22:26:25 by dxcharlary
	[MS] 【求助】審稿人的意見是什么意思，怎么解決？ (18/1728)	iamkz 2011-03-02	2011-03-05 19:47:38 by feass2
	[MS] 【求助】CASTEP-dynamic任務(wù)忽然失敗，請幫忙分析下原因！ (0/604)	houfeifan 2011-03-05	2011-03-05 19:14:49 by houfeifan
	[MS] 【求助】文獻(xiàn)中這樣構(gòu)筑晶體是怎么操作的？（附圖） ( 1 2 ) (12/1456)	proton00 2011-02-28	2011-03-05 12:11:56 by fineren
	[MS] 【求助】materials studio 能做鋰電池放電平臺預(yù)測嗎？ (3/950)	dingwei8108 2011-01-08	2011-03-05 10:45:50 by hello8128
	[MS] 【求助】計算層錯能 (3/972)	stonesu 2010-06-22	2011-03-05 10:13:18 by gaods101@163
	[MS] 【求助】大基組和小基組是如何區(qū)分的？ (2/774)	freshman8185 2011-03-04	2011-03-04 22:51:18 by stractor
	[MS] 【求助】Mulliken電荷分布總和不為0是什么原因 (7/2154)	liuhuan2017 2010-04-08	2011-03-04 20:31:05 by liujuan8704
	[MS] 【求助】向各位大俠請教個MS操作的問題？ (0/160)	zh060702012 2011-03-04	2011-03-04 19:17:29 by zh060702012
	[MS] 【求助】請教合金的建模問題 (0/461)	shxincui518 2011-03-04	2011-03-04 15:47:44 by shxincui518
	[MS] 【求助】DFT計算問題 (3/455)	mountwar 2011-03-04	2011-03-04 14:41:11 by zzy870720z
	[MS] 【求助】MS，F(xiàn)orcite里面有個pressture (2/453)	5858797 2011-03-04	2011-03-04 10:23:29 by wp2178337
	[MS] 【求助】如何分析HOMO和LUMO (0/2245)	lacyfxq 2011-03-04	2011-03-04 08:11:26 by lacyfxq
	[MS] 【求助】Linux下MS的安裝過程 (5/757)	sss3012 2010-11-25	2011-03-03 21:21:56 by youzhizhe
	[MS] 【求助】ms中amorphous cell的設(shè)置問題 (1/975)	bluecmy 2011-03-03	2011-03-03 19:44:31 by qasd
	[MS] 【求助】不同摻雜濃度的碳管比較總能量有意義嗎？ (9/1021)	zhanglx8632 2011-03-02	2011-03-03 19:36:16 by 天之驕兔
	[MS] 【求助】三種元素形成的化合物能計算彈性模量嗎？ (0/276)	niexiaowu 2011-03-03	2011-03-03 19:01:43 by niexiaowu
	[MS] 【求助】不小心刪除了MS的任務(wù)文件,服務(wù)器上還在算 (0/376)	xianggui7895 2011-03-03	2011-03-03 16:48:48 by xianggui7895
	[MS] [專家] 【求助】vector velocity是什么東西？ (0/636)	dxcharlary 2011-03-03	2011-03-03 10:49:30 by dxcharlary
	[MS] 【求助】Linux系統(tǒng)下MS4.4 (2/507)	sss3012 2011-03-02	2011-03-03 10:28:33 by youzhizhe
	[MS] 【求助】Mulliken charge 與formal ionic charge (2/451)	Hector8275 2011-03-02	2011-03-03 10:07:50 by lzl8181
	[MS] 【求助】求固態(tài)P和P2O5的晶格常數(shù)和原子坐標(biāo) (3/783)	kangli8165 2011-02-22	2011-03-02 22:08:32 by kangli8165
	[MS] 【求助】突然出現(xiàn)程序消失但依然占據(jù)CPU的情況？ (3/391)	freshman8185 2011-03-02	2011-03-02 21:08:28 by zzy870720z
	[MS] 【求助】安裝后的MS不能計算是怎么回事 (2/412)	qi-cheng 2011-03-02	2011-03-02 20:41:27 by mayim2008
	[MS] 【求助】ms5在win7系統(tǒng)上怎么安裝 (1/287)	wuyan070987 2011-02-28	2011-03-02 19:29:16 by hw_zhong
	[MS] 【求助】如何Create the asymmetric unit cell？ (0/228)	mountwar 2011-03-02	2011-03-02 14:23:41 by mountwar
	[MS] 【求助】dmol結(jié)果中軌道能級的零參考點是真空能級嗎？ (0/523)	shengfengyu 2011-03-02	2011-03-02 10:12:21 by shengfengyu
	[MS] 【求助】如何計算比較相同分子兩種構(gòu)象的穩(wěn)定性 (3/1949)	mountwar 2011-03-01	2011-03-02 08:15:19 by cortny
	[MS] 【求助】BN納米片超晶格中的磁性! (1/327)	lacyfxq 2011-02-27	2011-03-01 22:25:41 by 漂浮的萸
	[MS] 【求助】求ms建立正確石墨烯模型的能帶圖 (2/612)	442175020 2011-02-27	2011-03-01 20:39:02 by 442175020
	[MS] 【求助】請教固態(tài)磷P的笛卡爾坐標(biāo) (0/195)	kangli8165 2011-03-01	2011-03-01 20:27:45 by kangli8165
	[MS] 【求助】normal-conserving prseudopetential (2/375)	zhanglx8632 2011-03-01	2011-03-01 16:13:16 by zhanglx8632
	[MS] 【求助】如何引用MS幫助文件中的公式 (1/245)	shengfengyu 2011-03-01	2011-03-01 15:52:04 by zzy870720z
	[MS] 【求助】如何從DOS中看出形成的是西格瑪鍵還是派鍵？ (1/727)	xiaojivan 2011-02-27	2011-03-01 15:33:27 by syongui
	[MS] 【求助】計算失敗和下載失敗 (3/675)	gengw07 2011-03-01	2011-03-01 11:47:15 by zyxme
	[MS] 【求助】關(guān)于徑向分布的做法 (0/303)	mmily418 2011-03-01	2011-03-01 10:52:27 by mmily418
	[MS] 【求助】誰有AgO、AgO2、ZnF2的結(jié)構(gòu)數(shù)據(jù)不? (金幣≥10)(1/20)	wanqixin1982 2011-03-01	2011-03-01 09:37:41 by anin
	[MS] 【求助】分子幾何結(jié)構(gòu)優(yōu)化 (5/924)	mountwar 2011-02-28	2011-02-28 23:13:57 by mountwar
	[MS] 【求助】求material studio中help里的一個經(jīng)典例子 (0/1057)	freshman8185 2011-02-28	2011-02-28 17:01:49 by freshman8185
	[MS] 【求助】分子ESPD atomic charges計算 (0/400)	mountwar 2011-02-28	2011-02-28 16:36:43 by mountwar
	[MS] 【求助】利用DMol分子動力學(xué)怎么得到分子之間的徑向分布距離 (1/392)	mmily418 2011-02-28	2011-02-28 14:39:29 by mountwar
	[MS] 【求助】discover在結(jié)構(gòu)結(jié)構(gòu)后保存文件時出錯，什么原因？ (1/250)	yxl7016 2010-10-19	2011-02-28 13:47:08 by yxl7016
	[MS] 【求助】gaussian模塊計算出錯 (0/388)	mountwar 2011-02-28	2011-02-28 10:36:54 by mountwar
	[MS] 【求助】請問計算單點能時用不用加磁？ (13/1262)	薛金祥 2010-12-11	2011-02-27 23:23:25 by chenweiguang
	[MS] 【求助】求固態(tài)磷P和五氧化二磷P2O5的空間群和不等價原子坐標(biāo) (2/573)	kangli8165 2011-02-27	2011-02-27 22:09:43 by ahehyh
	[MS] 【求助】origin畫能帶圖的具體操作步驟！ (2/1072)	lacyfxq 2011-02-27	2011-02-27 16:45:14 by 賀儀
	[MS] 【求助】dmol3運行錯誤 (4/1149)	mountwar 2011-02-26	2011-02-26 18:42:00 by mountwar
	[MS] 【求助】分析電荷轉(zhuǎn)移 (6/2234)	小小蘭歆 2011-02-25	2011-02-26 10:49:33 by sunyang1988
	[MS] 【求助】castep計算PHONONS需要注意哪些參數(shù)設(shè)置 (1/595)	dreamboat 2011-02-18	2011-02-25 14:55:55 by 冰雨霧
	[MS] 【求助】關(guān)于EA和IP的問題 (1/1126)	小小蘭歆 2011-02-22	2011-02-25 12:38:00 by ym23
	[MS] 【求助】FIT和W99 (0/208)	mountwar 2011-02-25	2011-02-25 10:11:01 by mountwar
	[MS] 【求助】弱弱的問一個：怎么build一個密排六方的鎂Mg晶胞？ (2/1388)	dyc_2008 2011-02-24	2011-02-25 08:49:36 by 薛金祥
	[MS] 【求助】fcc 布里淵區(qū) 特殊K點坐標(biāo) (5/2172)	gfunction 2011-02-23	2011-02-24 21:05:44 by bingmou
	[MS] 【求助】緊急求助 (0/152)	convenient 2011-02-24	2011-02-24 21:03:13 by convenient
	[MS] 【求助成功】MS5.0 gateway問題 (2/901)	amition 2011-02-24	2011-02-24 20:10:23 by amition
	[MS] 【求助】MS4.4安裝過程出現(xiàn)error1721 (0/705)	ican 2011-02-24	2011-02-24 19:34:02 by ican