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[热点] 青年基金C终止 cstle 2026-01-28 刚刚
[其他] 【求助】怎么调整分子态的问题？急Fe2+离子为例！ (8/1869) 3867826 2011-03-22 2011-03-27 16:25:59 by coolrainbow
[Gaussian] [关贴]【求助】Gaussian_NBO中如何输出全部二阶稳定能？ (2/392) forestwolf9291 2011-03-26 2011-03-27 16:16:50 by qzhaosdu
[其他] 【求助】寻冯品珍的高等有机合成 (2/346) angelxsw 2011-03-27 2011-03-27 11:05:22 by angelxsw
[Gaussian] 【求助】能量降低，力震荡，位移增加 (7/752) angelxsw 2011-03-25 2011-03-27 10:29:42 by angelxsw
[量化图形 ] 【求助】请教GaussView作出的静电势图色标如何调节 (2/985) weini4626 2010-03-13 2011-03-27 00:30:13 by oyljw
[Gaussian] 【求助】我想计算C=N振动对跃迁电子偶极距的影响，怎么确定振动的初始和终了结构。 (金币≥5000)(2/10) zky322003 2011-03-25 2011-03-26 23:04:56 by loovfnd
[Gaussian] 【求助】高斯03计算 (2/391) convenient 2011-03-25 2011-03-26 22:46:10 by convenient
[Gaussian] 【交流】高斯总结大全    ( 1 2 ) (评阅+3) (16/2346) yuan888 2008-12-20 2011-03-26 21:34:40 by daiyulan85
[Gaussian] 【求助】nosym 和nosymm (1/1034) 明发2009 2011-03-26 2011-03-26 21:30:11 by erylingjet
[其他] 【求助】分子长宽比计算 (0/365) cwanwan 2011-03-26 2011-03-26 17:48:15 by cwanwan
[量化图形 ] 【求助】The electron density difference map (EDDM) [Gaussian only] (1/859) huangry2006 2011-03-26 2011-03-26 16:20:15 by 鱼妃
[Gaussian] 【求助】如何计算在溶剂中的发射波长？ (5/1542) tephoon78 2010-06-03 2011-03-26 15:46:39 by pwzhou
[Gaussian] 【转载】有关键长的问题 (0/183) hejingsru 2011-03-26 2011-03-26 09:37:56 by hejingsru
[ChemOff ] 【求助】如何提高word中的 CHem 3d图的打印质量 (3/1187) jdztcxy 2011-03-06 2011-03-26 09:37:40 by luojin7653
[Gaussian] 【资源】求助如何归属振动模式 (3/832) hejingsru 2011-01-11 2011-03-26 09:34:43 by hejingsru
[Gaussian] 【求助】下面的机理谁能提供个计算的思路 (4/498) bond1 2011-03-24 2011-03-26 00:22:22 by mchen10
[Gaussian] 【求助】急！！超极化率正负号的问题？ (0/319) A-303 2011-03-25 2011-03-25 16:37:32 by A-303
[Gaussian] 【求助】关于GV中小数点后位数的问题，求指点 (1/269) kingleaves 2011-03-25 2011-03-25 16:02:15 by pdce218
[其他] 【分享】Tinker 5出来啦！ (评阅+3) (5/1521) liuyihua 2009-07-31 2011-03-25 15:57:24 by plafalines
[Gaussian] 【求助】羧基负离子（离域pi键）的自旋多重度是1还是3 (3/1137) chenmisc 2011-03-25 2011-03-25 15:32:34 by chenmisc
[Gaussian] 【求助】G09进行荧光光谱计算的例子 出错 (5/1641) dgcrcat 2010-12-29 2011-03-25 11:23:26 by akikucoco
[Gaussian] （求助）CIS优化激发态构型好慢啊~！ (5/717) ducer001 2008-02-19 2011-03-25 10:49:39 by gmy1990
[Gaussian] 【求助】ASE(Aromatic stabilization energies)怎么计算？ (0/428) kongtingyue 2011-03-25 2011-03-25 09:24:07 by kongtingyue
[其他] 【求助】TranSIESTA-C软件包以及相应的许可证文件 (0/292) gmy1990 2011-03-24 2011-03-24 21:23:14 by gmy1990
[其他] 【求助】文献求助 (0/218) tuzi198711 2011-03-24 2011-03-24 20:32:42 by tuzi198711
[Gaussian] 【求助】谁能给个linux下能够让高斯作业一个一个完成的设置 (8/2127) jjww0001 2011-03-22 2011-03-24 17:48:56 by wxzsy
[NBO/AIM] 【求助】急切请教大侠AIM 2000 结果分析电荷密度问题，多谢    ( 1 2 ) (17/1878) 子橙 2010-07-12 2011-03-24 17:35:06 by xiaowandouer
[ChemOff ] 【求助】【求助】求租Chemoffice 2006 中 Chem 3D 的 Dihedral Driver 选项是灰色的不 (0/723) guodongfang 2011-03-24 2011-03-24 16:39:28 by guodongfang
[Gaussian] 【求助】找过渡态    ( 1 2 ) (11/971) 314202528 2010-05-10 2011-03-24 16:38:42 by manson1998
[Gaussian] 【求助】Gaussian（Linux）计算提交问题 (6/2074) yangyanli_en 2011-03-21 2011-03-24 14:44:01 by 倚天舰
[量化新手 ] 【求助】怎么求dimer的电子耦合？ (0/285) 贺仪 2011-03-24 2011-03-24 14:27:51 by 贺仪
[Gaussian] 【求助】如果虚频的振动方向不是指向生成产物应该如何处理？ (0/329) ZCY2009 2011-03-24 2011-03-24 14:22:57 by ZCY2009
[Molpro/ ] 【讨论】molpro, molcas和gaussian的优缺点 (3/2004) baoyuan6969 2011-03-23 2011-03-24 13:37:28 by baoyuan6969
[Gaussian] 【求助】配合物计算 (2/467) kongtingyue 2011-03-23 2011-03-24 11:22:42 by manson1998
[ADF/Dal ] 【求助】有一个286个原子的体系，在ADF上使用什么方法和基组 (8/1575) gujing136 2010-12-27 2011-03-24 10:17:01 by levyleo
[Gaussian] 【求助】使用OPT=CalcAll,在哪里看最大力常数的数值？ (0/594) ZCY2009 2011-03-24 2011-03-24 09:46:55 by ZCY2009
[ChemOff ] 【求助】Chem 3D 打不开CIF文件，怎么解决 (0/1003) 丛中笑 2011-03-23 2011-03-23 23:09:39 by 丛中笑
[Gaussian] [关贴]此贴关闭 (0/218) gmy1990 2011-03-23 2011-03-23 20:50:24 by gmy1990
[Gaussian] 【求助】三组分中的2个物质的相互作用能计算(楼主取消求助) (2/298) s090604054 2011-03-23 2011-03-23 19:14:20 by s090604054
[Gaussian] 【求助】求静电势扫描具体方法！ (1/442) XYLF 2011-03-23 2011-03-23 17:17:57 by zhou2009
[Gaussian] 【求助】**** 结果能用吗？ (4/378) kongtingyue 2011-03-23 2011-03-23 15:09:23 by panyang811
[Gaussian] 【求助】linux高斯出错 (1/459) sdjgdu 2010-11-25 2011-03-23 14:13:27 by mengfc
[其他] 【求助】求能够计算孤立原子每个能级的能量的软件 (4/1022) 洪哥 2011-03-08 2011-03-23 12:06:31 by beefly
[其他] 【求助】梁万珍 这个人谁认识啊？ (8/1094) 3867826 2011-03-20 2011-03-23 11:38:24 by 3867826
[其他] 【求助】苯和吡嗪 (0/201) bingyi3 2011-03-23 2011-03-23 10:09:12 by bingyi3
[NBO/AIM] 【求助】有没有做激发态NBO分析的？ (6/1096) tephoon78 2010-11-25 2011-03-23 09:54:05 by tephoon78
[Gaussian] 【求助】这样的输出文件可用吗？ (0/420) kongtingyue 2011-03-23 2011-03-23 09:31:39 by kongtingyue
[其他] 【求助】jpc的Kenneth Jordan编辑 (5/1185) kerro 2011-03-19 2011-03-23 09:19:58 by 3867826
[其他] 【求助】analytical chemistry难发吗 (1/409) jchenah 2011-03-22 2011-03-23 03:20:03 by tiechong
[Gaussian] 【求助】前线轨道 (0/216) sunlong650 2011-03-22 2011-03-22 18:35:24 by sunlong650
[量化图形 ] 【求助】大分子空间结构 (1/378) zhouman2012 2011-03-21 2011-03-22 17:33:08 by chongqingswu
[Gaussian] 【求助】含有稀土元素和金属元素的体系一般用什么基组，谢谢！ (1/698) luckyheizi 2011-03-22 2011-03-22 17:31:36 by yjcmwgk
[其他] 【求助】求MOPAC 2007 的账号 (0/244) guodongfang 2011-03-22 2011-03-22 17:15:56 by guodongfang
[NBO/AIM] 【分享】gaussian中得到波函数文件的方法在AIM进行下一步的计算 (评阅+1) (4/2098) miaoskypop 2009-03-13 2011-03-22 16:59:31 by xiaowandouer
[量化新手 ] [关贴]【求助】能量关系图 (0/494) s090604054 2011-03-22 2011-03-22 15:40:25 by s090604054
[Gaussian] 【求助】高斯计算中的一个问题 (1/333) liangyh 2011-03-22 2011-03-22 14:53:44 by jjww0001
[其他] 【求助】空间群信息 (1/512) shimstone 2011-03-12 2011-03-22 10:59:58 by qinzc
[Gaussian] 【求助】如何计算有机化合物分子中各键的键能 (1/1798) sciencecn 2011-03-22 2011-03-22 10:21:55 by tiechong
[ADF/Dal ] 【求助】结构优化不收敛 (9/2617) xiaoxiao136 2011-03-14 2011-03-22 10:21:02 by tiechong
[其他] 【求助】VASP (2/481) datouwa 2011-03-22 2011-03-22 10:16:47 by tiechong
[Gaussian] 【求助】Gaussian算AIM时报错：Irreparable ring damage: the gap cannot be bridged (4/787) xiaowandouer 2011-03-21 2011-03-22 10:14:41 by tiechong
[Gaussian] 【求助】紧急求助：一个有关原子亲和性的问题，只要回答就有金币，万分期待您的慷慨相 (2/508) wcszbd2008 2011-03-18 2011-03-22 00:26:57 by galaxyqtm
[其他] 【求助】LAMMPS中非周期性边界条件和Born-Mayer-Huggins势函数不会设置 (4/4838) bs340248 2009-09-27 2011-03-21 21:38:08 by Camilleyuxia
[Gaussian] 【调查】团簇类的文章有哪些国标刊物可以投啊？大家说说！ (4/626) LuPeng5366 2011-03-13 2011-03-21 20:24:36 by superdirac
[NBO/AIM] 【求助】Muliken atomic population 与 Lowdin atomic population 有什么区别 (1/503) kathy2008 2011-03-21 2011-03-21 17:42:26 by sobereva
[其他] 【求助】求助基础量子化学电子书的下载资源 (0/238) yuanyuan628 2011-03-21 2011-03-21 17:29:17 by yuanyuan628
[Gaussian] 【求助】热力学数据计算 (3/2708) gexiaojing 2009-08-13 2011-03-21 15:35:49 by 417233518
[Gaussian] 【求助】可以通过能量差排除某种物质对反应的影响吗 (5/849) 569480531 2011-03-19 2011-03-21 14:32:09 by 569480531
[Gamess/ ] 【求助】谁有gamess 中文版使用说明 (4/1822) kathy2008 2010-12-07 2011-03-21 14:23:21 by heyo_123
[Gaussian] 【求助】垂直激发能和绝热激发能有什么意义 (1/1446) shinee 2011-03-20 2011-03-21 14:18:14 by wsyg1986
[其他] 【讨论】***********厦大的计算化学论坛进不去了********** (1/518) xiaowandouer 2011-03-21 2011-03-21 12:23:37 by boylc789
[Gaussian] 【求助】基组问题 (6/757) 伟明 2011-03-21 2011-03-21 11:48:22 by 伟明
[Gamess/ ] 【求助】求助纳米材料对于有机小分子的催化进行量子化学计算 (0/400) wanyi207 2011-03-21 2011-03-21 11:34:54 by wanyi207
[Gaussian] 【求助】Erroneous write during file extend. write -1 instead of 4096 ? (2/1461) ludeng 2011-03-21 2011-03-21 09:37:06 by erylingjet
[Gaussian] 【求助】CuI的导带和价带 (0/231) liuna929 2011-03-20 2011-03-20 21:21:30 by liuna929
[Gaussian] 【求助】Linux下运行Gaussian03和gaussview失败 (1/460) wangchen8286 2011-02-25 2011-03-20 19:09:43 by conan3020
[其他] 【疯了】突然发现，这几年攒的资料的价值，估计已经达到数万美元了吧    ( 1 2 3 ) (20/2126) 鱼妃 2011-03-15 2011-03-20 18:01:22 by bubuweiying
[Gaussian] 【求助】高斯计算时无缘无故中断的问题 (8/2250) star2010 2011-03-16 2011-03-20 17:22:12 by star2010
[量化新手 ] 此贴可以关帖了 (1/271) yjcmwgk 2011-03-20 2011-03-20 14:39:48 by andy0506
[Gaussian] 【求助】优化/频率计算出错，求指点 (0/346) 小白如水 2011-03-20 2011-03-20 12:41:05 by 小白如水
[Gaussian] 【求助】求助Gaussian09使用手册（中文） (3/1497) xiajiex 2011-03-18 2011-03-19 21:40:28 by woxiangfei
[Gaussian] 【求助】很小的虚频    ( 1 2 ) (10/1546) danyinggian 2011-03-15 2011-03-19 17:19:49 by jjww0001
[Gaussian] 【求助】谁能教我怎么写乙炔的分子说明，用虚原子写的。 (7/1213) dearmr 2011-03-18 2011-03-19 15:06:02 by dearmr
[Gaussian] 【求助】NBO的输出如何理解 (2/507) yangfan0818 2011-03-17 2011-03-19 09:06:35 by yangfan0818
[Gaussian] 【求助】如何计算一个物质哪个位点最容易反应 (3/1120) conan3020 2011-03-16 2011-03-19 08:48:34 by yangfan0818
[Gaussian] 【求助】不知道解决这个问题用什么软件比较好，比较简单 (3/650) ninggq 2011-03-18 2011-03-19 02:04:00 by mchen10
[Gaussian] 【求助】Ru常使用的基组 (2/675) hxtlc 2011-03-15 2011-03-19 00:28:32 by mchen10
[量化新手 ] 【讨论】量子化学进行分子几何优化的系统性比较 (0/232) 小小笑 2011-03-19 2011-03-19 00:09:08 by 小小笑
[Gaussian] 【讨论】NHI-shift的计算模拟 (0/181) wxb711320 2011-03-18 2011-03-18 22:49:13 by wxb711320
[Gaussian] 【求助】如何用高斯计算一个分子中的某一部分HOMO和LUMO？ (7/3000) ggxxff123 2011-03-18 2011-03-18 20:58:51 by ggxxff123
[Gaussian] 【求助】请教大家一个优化的问题 (3/817) qzhaosdu 2011-03-17 2011-03-18 18:41:21 by chiweijie
[Gaussian] 【求助】求寻关于铀的基组 (2/554) tomlovejy 2011-03-17 2011-03-18 13:26:57 by 刘志凌
[Gaussian] 【求助】TDDFT方法优化激发态问题 (5/1486) xzxueren 2011-03-16 2011-03-18 13:08:05 by xzxueren
[ADF/Dal ] 【求助】windows版ADF计算镧系团簇不收敛 (7/1362) m_luyan 2010-04-05 2011-03-18 11:55:06 by beefly
[Molpro/ ] 【分享】Molpro 和Molcas 在京举办培训班！3月25-26 日    ( 1 2 ) (评阅+5) (11/1968) sxj9420 2011-03-15 2011-03-18 11:27:13 by mu8500
[Gaussian] 【求助】频率计算出错 (4/1183) zml2009 2011-03-14 2011-03-17 21:04:45 by zml2009
[Gaussian] 【求助】求助irc死循环的解决办法 (4/632) tiancj 2011-03-16 2011-03-17 15:17:18 by tiancj
[Gaussian] 【求助】irc结果和设置的过渡态结构没有变化？ (3/401) smartly 2011-03-16 2011-03-17 15:15:44 by dx357
[Gaussian] 【讨论】请问Gaussian软件可以计算分子的HLB值么 (7/1335) canghaike 2010-04-24 2011-03-17 15:07:42 by janetin
[量化图形 ] 【求助】How to draw this picture with gaussView using fchk file? (3/572) dewpoint 2011-03-15 2011-03-17 10:50:19 by yangfan0818
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