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[热点] 体制内长辈说体制内绝大部分一辈子在底层,如同你们一样大部分普通教师忙且收入低 瞬息宇宙 2026-02-25 刚刚
[其他] [已完结]急求,量化计算,关于手性拆分的最低能垒差值 (0/550) 枫叶林的小窝 2014-06-28 2014-06-28 20:45:04 by 枫叶林的小窝
[Gaussian] [已完结]Gaussian09不能运行,报错: cannot exceute binary file (1/760) cug_zhang 2014-06-28 2014-06-28 19:28:01 by fish.yfyh
[量化新手 ] [已完结][关贴]安装material studio7.0出错 (4/1017) 御剑屠龙 2014-03-31 2014-06-28 18:35:19 by 御剑屠龙
[Gaussian] [已完结]这是高斯09计算圆锥交叉点的算例,求解关键字    ( 1 2 ) (11/2750) dkstatsra 2014-06-26 2014-06-28 15:25:22 by haoguoyu
[Gaussian] [已完结]Gaussian09 液相中做优化对应的标准态是什么呢? (0/418) fzliyang 2014-06-27 2014-06-27 19:52:44 by fzliyang
[Gaussian] 结合能的计算 (0/1962) yangyan19890 2014-06-27 2014-06-27 15:08:30 by yangyan19890
[Gaussian] [已完结]氯化汞存在的形式 (0/473) ytl695140552 2014-06-27 2014-06-27 14:57:29 by ytl695140552
[其他] [已完结]请问徐光宪老师的量化中册实体书哪里还能有卖的么?    ( 1 2 ) (13/1474) 亍寞 2014-06-24 2014-06-27 14:11:22 by oyezzy
[Gaussian] [已完结]为什么一计算就会出现系统找不到指定文件呢?求高斯大神解答啊.... (5/2058) xyz7819227 2012-05-23 2014-06-27 13:02:11 by liuwenfang
[Gaussian] [已完结]求助CCSD(T)问题    ( 1 2 ) (11/1398) 雾溪之魅 2014-06-25 2014-06-27 09:28:04 by 雾溪之魅
[Gaussian] [已完结]kinetic isotope effect ! (0/847) haoguoyu 2014-06-27 2014-06-27 09:03:10 by haoguoyu
[Gaussian] [已完结]一道简单的计算化学概念题。STO-3G使用的基函数是什么? (3/1724) 陈克柔同学 2014-06-25 2014-06-27 08:16:55 by 枪下游魂
[Gaussian] [已完结]获得一个化合物的不同晶型,如何计算的晶体能量之间的差别 (2/1037) xiaochong98 2014-06-26 2014-06-27 06:47:55 by xiaochong98
[Gaussian] 【求助】gaussian能用来计算kinetic isotope effect吗? (2/344) raptor8156 2010-04-24 2014-06-27 06:07:58 by haoguoyu
[Gaussian] [已完结]gaussian 09 计算 kinetic isotope effects (1/446) jackwangee 2014-04-16 2014-06-27 06:06:55 by haoguoyu
[Gaussian] [已完结]关于Gaussian中标准状态转化的问题 (1/715) fzliyang 2014-06-24 2014-06-27 03:44:10 by fzliyang
[其他] [已完结][关贴]求O3分子简正振动模式和对称内坐标的详细推导过程,十分感谢!! (2/1581) 奋力拼搏 2014-06-26 2014-06-27 03:14:12 by gmy1990
[Gaussian] [已完结][关贴]类如环己烷上的C-C键的解离能(BDE)计算的问题 (0/713) b071130103 2014-06-27 2014-06-27 01:04:10 by b071130103
[NBO/AIM] 【求助】Gauss计算NBO产生的.47文件用何种软件打开 (3/747) kathy2008 2011-02-22 2014-06-26 13:28:31 by qianbh
[Gaussian] [已完结][关贴]如何在oniom中正确读取chk?读取之后所有原子都变成了高层 (0/292) notany 2014-06-26 2014-06-26 12:57:27 by notany
[Gaussian] [已完结]G2方法的输入如何写    ( 1 2 ) (16/1907) 156128305 2014-06-12 2014-06-26 09:21:23 by 156128305
[其他] [已完结]大家有没有遇到过用同样方法算同一个东西,两次结果不一样的?    ( 1 2 ) (12/3269) crosschannel 2014-06-25 2014-06-26 06:08:33 by luqing6879
[Gaussian] 找过渡态的感受。 (12/2066) xiemeng101 2014-06-24 2014-06-25 14:42:16 by fzliyang
[NBO/AIM] [已完结]AIM算完打不开 (5/566) panxx2012 2013-11-07 2014-06-25 13:48:25 by panxx2012
[Gaussian] [已完结]计算出来的作用能为正值是正常现象吗? (0/227) 466962684 2014-06-25 2014-06-25 10:20:50 by 466962684
[Gaussian] 【求助】问一个radiative lifetimes的计算 (10/1172) faqianliu 2011-01-07 2014-06-25 08:19:59 by yvette_217
[Gaussian] [已完结]求助用高斯计算harmonic vibrational frequencies (7/965) GAOYINGH 2014-06-24 2014-06-25 08:02:03 by GAOYINGH
[Gaussian] [已完结]同一个输入文件,用windows版的高斯和linux版的高斯分别计算,怎么计算结果不一致?    ( 1 2 ) (12/2176) szjfsjw 2013-06-21 2014-06-25 05:20:32 by szjfsjw
[Gaussian] [已完结]高斯优化过渡态虚频大小 (6/2596) 小罗008 2014-05-09 2014-06-24 20:39:35 by xiemeng101
[Gaussian] [已完结]Error termination request processed by link 9999. (2/792) appletree 2014-06-24 2014-06-24 20:30:31 by appletree
[Gaussian] [已完结]如何在高斯就算中画出各个激发态的紫外吸收图    ( 1 2 ) (14/2126) lxss 2014-06-22 2014-06-24 19:45:04 by lxss
[其他] [已完结]在gaussview中如何设置oniom? (6/1543) xujiajia 2012-03-20 2014-06-24 18:54:21 by qinqs
[Gamess/ ] GAMESS的inp里面$VEC这块是怎么生成的?从GAMESS的输出文件里.out里读取不到么? (5/2325) dkstatsra 2014-06-20 2014-06-24 17:19:04 by dkstatsra
[Gaussian] [已完结]优化时出错,给出这样的结果,请大神指导 (2/1167) wangkxys 2014-06-23 2014-06-24 07:58:07 by 枪下游魂
[其他] [已完结]关于稳定性的求助 (2/272) bobo335019 2014-06-23 2014-06-23 18:26:02 by bobo335019
[HyperCh ] 【讨论】贝塔——环糊精结构优化时发生变形    ( 1 2 ) (11/2774) gjj09 2010-07-15 2014-06-23 18:19:54 by huyingdamon
[量化图形 ] [已完结]怎样通过*.chk文件看相应结构的轨道分析 (6/1600) ddwy 2014-06-22 2014-06-23 15:35:39 by ddwy
[其他] [已完结]请问安装CaGe时出现如下错误是怎么回事 (0/253) 绍敏郡主 2014-06-23 2014-06-23 14:46:52 by 绍敏郡主
[Gaussian] [已完结][关贴]关于计算改变核间距时两原子分子HOMO (1/801) feynman1965 2014-06-22 2014-06-23 11:36:20 by 雪狼乖乖
[Gaussian] [已完结][关贴]高斯使用出现的几个小问题,望大家帮忙指点下~~~~~~~~~~~~ (0/472) 262413748 2014-06-23 2014-06-23 11:09:13 by 262413748
[Gaussian] [已完结]GaussView中point group的问题 (1/1228) xllifan 2014-06-22 2014-06-23 08:18:39 by 枪下游魂
[Gaussian] [已完结]自旋轨道耦合! (2/1293) haoguoyu 2014-06-22 2014-06-23 08:16:12 by haoguoyu
[Gaussian] [已完结]大家帮忙看一下这个错误,怎么解决呢?感谢 (4/823) 1014104472 2014-06-22 2014-06-23 08:11:54 by 枪下游魂
[Gaussian] [已完结]审稿意见 (3/700) chemmtf 2014-06-21 2014-06-22 16:48:37 by xiongb123456
[Gaussian] [已完结][关贴]酸性溶液中,硝基-NO2质子化后如何去质子化? (0/1790) hongsemenghuan 2014-06-22 2014-06-22 09:17:28 by hongsemenghuan
[Gaussian] 【求助】两个交叉点所对应的能量最低交叉点(MECP) (3/1623) wcszbd2008 2010-09-25 2014-06-22 06:46:43 by CKX
[Gaussian] [已完结]jpc修改稿审稿意见 (1/541) chemmtf 2014-06-21 2014-06-21 20:23:10 by 绍敏郡主
[Molpro/ ] [已完结]引用molpro version 2010.1和2010.2 (0/450) kent1022 2014-06-21 2014-06-21 14:19:04 by kent1022
[Gaussian] [已完结]求助势能面交叉所得到的MECP点 (1/663) zhangxiting 2013-04-28 2014-06-21 13:59:33 by haoguoyu
[Gaussian] [已完结]模型中有不同基组计算中怎么表示 (8/1822) 能源人 2014-06-17 2014-06-20 20:05:15 by dai_shen844
[Gaussian] [已完结]如果scan的时候断电了,怎么用geom=check guess=read? (5/1098) tahaomei 2014-06-20 2014-06-20 11:53:20 by 枪下游魂
[Gaussian] 请问高斯ONIOM下如何用DFT-D色散校正? (2/4450) yangxinyeah 2014-06-17 2014-06-20 09:56:45 by yangxinyeah
[量化新手 ] [已完结]新手求讲解下chemrate这几个对话框里都是什么意思 (0/355) shaserena 2014-06-20 2014-06-20 09:54:03 by shaserena
[其他] [已完结]什么叫非相对论近似? (3/3482) sbingyi 2014-05-14 2014-06-20 02:28:42 by luqing6879
[Gaussian] [已完结]QM/MM优化问题 (0/1411) wzzk 2014-06-19 2014-06-19 17:13:57 by wzzk
[量化新手 ] [已完结]请问一下原子基态能量和游离态能量可以在哪里查到吗? (1/1084) Vaucanson 2014-06-18 2014-06-19 16:43:06 by jiangning198511
[量化新手 ] [已完结]初学者纳闷:大家都是怎么建立大分子坐标的? (5/799) crosschannel 2014-06-08 2014-06-19 15:04:36 by iamthinking
[Gaussian] [已完结]现在转格式用什么软件? (4/937) qchem 2014-06-06 2014-06-19 15:01:25 by iamthinking
[Gamess/ ] [已完结]求一个GAMESS的环境变量,linux64位的 (2/726) dkstatsra 2014-06-18 2014-06-19 13:48:20 by ccyykk33
[量化新手 ] [已完结]打开?.chk文件不能得到轨道图 (7/1634) 羊倌 2014-06-18 2014-06-19 13:15:04 by 游戏烈火
[Gaussian] [已完结]Gaussian计算的苯紫外光谱和教材上的差别太大,求助    ( 1 2 ) (10/2846) kavey 2013-07-05 2014-06-19 12:10:55 by ljc050512
[Gaussian] [已完结]计算中想把溶剂考虑在内,选择什么模型呢? (1/1008) ljc050512 2014-06-19 2014-06-19 11:21:51 by 枪下游魂
[Turbomo ] [已完结]free energy计算 (0/674) ablj1228 2014-06-19 2014-06-19 10:21:25 by ablj1228
[Gaussian] [已完结]H离子怎么优化得到能量? (8/2096) hongsemenghuan 2014-04-10 2014-06-19 03:50:24 by hongsemenghuan
[量化新手 ] [已完结]期刊推荐 (3/536) 左林000 2014-06-12 2014-06-18 21:12:56 by 左林000
[量化新手 ] [已完结][关贴]过渡态计算结果的一些分析 (0/847) harsucprace 2014-06-18 2014-06-18 16:14:03 by harsucprace
[HyperCh ] [已完结]用hyperchem构象搜索问题。 (1/1634) airqm7233528 2014-05-27 2014-06-18 16:08:04 by qdykswang
[其他] [专家] 发一个太原12届全国量化会议的视频 (5/1385) beefly 2014-06-16 2014-06-18 15:40:06 by 狼外婆
[量化图形 ] [已完结]【求助】请大家看看Gaussview画的这个轨道是成键还是反键的 (0/644) kaluoyi2008 2014-06-18 2014-06-18 14:19:37 by kaluoyi2008
[Gaussian] [已完结]谁有Spartan 08(做构象搜索的)的激活号?或者能很好运行的版本也行! (2/1199) xwnail2003 2013-12-19 2014-06-18 13:11:47 by qdykswang
[Gaussian] [已完结]求助高斯计算后如何确定构象的blotzman 分布? (3/736) xwnail2003 2014-03-04 2014-06-18 13:10:31 by qdykswang
[Multiwfn] [已完结]使用Multiwfn计算的乙醇体积和查到的数据偏差很大,求前辈解析原因!    ( 1 2 ) (17/2448) missducksong 2014-05-26 2014-06-18 09:46:55 by missducksong
[量化新手 ] [已完结]非谐性系数 (7/1549) candy雅雅04 2014-06-10 2014-06-18 09:34:17 by candy雅雅04
[Molpro/ ] [专家] 让MOLPRO和CFOUR共享MRCC模块 (评阅+10) (0/1640) beefly 2014-06-18 2014-06-18 04:25:17 by beefly
[Gaussian] [已完结]各位大侠,这是哪个软件HONDO99 (1/382) 750203861 2014-06-17 2014-06-17 23:52:23 by beefly
[其他] [已完结]量子化学数据求助 (0/326) 惯性骷髅 2014-06-17 2014-06-17 20:38:31 by 惯性骷髅
[量化新手 ] [已完结][关贴]新手求助。 (0/251) 呆呆小媛 2014-06-17 2014-06-17 17:08:07 by 呆呆小媛
[Gaussian] 请问怎么用gaussview在苯环中建一个x原子? (2/1260) tahaomei 2013-02-14 2014-06-17 15:26:37 by tahaomei
[Gaussian] 寻求量子化学计算合作 (10/903) publicxuquan 2014-06-17 2014-06-17 11:54:11 by 843172290
[Gaussian] 量子化学好学么? (0/536) Plantmannr 2014-06-17 2014-06-17 11:23:57 by Plantmannr
[ADF/Dal ] [已完结]集群重装以后Dalton任务加了PCM就跑不完结束时怎么回事 (0/280) zhangyujin 2014-06-17 2014-06-17 08:57:36 by zhangyujin
[Gaussian] [已完结]求教~~优化后结果不对,望大家指出问题所在 (4/727) 262413748 2014-06-16 2014-06-17 08:39:41 by wangsihang
[Gaussian] [已完结]gaussivew虚频振动捕捉 (3/527) zhanghai_87 2013-08-27 2014-06-17 06:41:46 by zhanghai_87
[其他] 消除七个虚频的方法    ( 1 2 3 ) (评阅+5) (20/2506) woxiangfei 2012-10-27 2014-06-17 05:33:54 by skysky112211
[Gaussian] [已完结]高斯过渡态的寻找 (4/2103) 兰友世 2014-04-12 2014-06-17 05:22:17 by skysky112211
[Gaussian] [专家] 用Gabedit旧版本显示fchk文件的轨道有BUG (5/971) beefly 2013-10-28 2014-06-16 20:21:24 by 我的小名
[Gaussian] 高斯09W这样的电脑配置 可以不? (5/2198) Maggie.zhou 2014-06-15 2014-06-16 20:05:41 by fzliyang
[Gaussian] [已完结]请教下bsse矫正的Ar原子之间作用能计算? (8/1033) tahaomei 2014-06-13 2014-06-16 17:53:19 by tahaomei
[Gaussian] [已完结]bsse计算中,x原子要不要加上fragment一项? (5/708) tahaomei 2014-06-15 2014-06-16 17:52:15 by tahaomei
[ADF/Dal ] Dalton-2013安装小记 (评阅+3) (2/1645) zhangguangping 2014-06-16 2014-06-16 17:46:10 by ggdh
[Gaussian] 【求助】请问高斯计算中所加极化函数的指数值在哪可查到??? (4/1414) piaoxue001 2010-07-22 2014-06-16 17:17:57 by wankunming
[Gaussian] [已完结][关贴]想要用高斯计算键能不知可行否。 (2/507) 学员ySkIWW 2014-06-16 2014-06-16 15:41:15 by 小楼丁丁
[Gaussian] [已完结]Stuttgart 大核赝势 large core 在哪可以得到 (3/693) qinqs 2014-06-16 2014-06-16 15:12:48 by qinqs
[其他] 有人参加了太原的量子化学会议么? (4/804) skywyy2011 2014-06-13 2014-06-15 07:59:51 by spriteup
[Gaussian] [已完结]希望研究团簇的高人给指点一下初始结构的问题 (8/1295) C_X_L 2014-06-10 2014-06-15 00:53:55 by 小蜗牛8728
[ADF/Dal ] [已完结]Dalton计算PCM下的小分子性质出错 (0/389) zhangyujin 2014-06-14 2014-06-14 20:48:53 by zhangyujin
[Gaussian] [已完结]我理论计算出了ECD,但不知道如何画分子轨道图 (6/960) xwnail2003 2014-06-11 2014-06-14 20:14:59 by xwnail2003
[ADF/Dal ] [已完结]Window下建立的run文件,为什么提交到服务器不能算? (2/577) sdjgdu 2014-06-12 2014-06-14 17:15:11 by 独唱团
[Gaussian] [已完结]如何使用高斯软件计算化合物构型步骤 (6/1670) 巅峰奋斗ing 2014-06-09 2014-06-13 17:42:51 by 巅峰奋斗ing
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