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[热点] 西南交通大学国家级人才团队2026年博士研究生招生（考核制）—机械、材料、力学方向 211Prof 2026-01-26 刚刚
[Gaussian] [已完结]将一个原子装入一个笼状分子，如何优化 (5/1082) wjwang123 2012-03-03 2012-03-05 20:16:18 by ldzh0531
[量化图形 ] [已完结]关于图形的取点问题，急急急！在线等 (2/488) yarmiay 2012-03-03 2012-03-05 12:16:36 by zhangmt
[量化新手 ] [已完结]关于IRC方面的问题请教高手指点 (2/351) xzb328 2012-03-02 2012-03-05 09:06:58 by xzb328
[Gaussian] [已完结]用Gaussian计算中间体，选择其中的那种方法比较好？ (0/625) landsky 2012-03-02 2012-03-05 09:06:40 by landsky
[Gaussian] DFT-D派不厚道 (评阅+2) (4/1613) 鱼妃 2011-06-21 2012-03-05 08:58:32 by yflchx
[Gaussian] [已完结]-bash-3.2$怎么变回成name@cat$ (1/407) sunzhiguo 2012-02-24 2012-03-04 13:34:17 by tangk_2011
[Gaussian] [已完结]求助：环境工程类研究方向问题 (4/1269) mu00mu8 2012-02-29 2012-03-04 13:23:31 by mu00mu8
[Gaussian] [已完结]关于分子优化过程中的对称性问题？ (0/251) luojin7653 2012-03-04 2012-03-04 12:36:51 by luojin7653
[Gamess/ ] [已完结]WinGamess输入文件编写出错 (2/562) houxiufang1 2012-03-03 2012-03-04 10:29:38 by houxiufang1
[量化图形 ] [已完结][关贴]使用chem3D调用gaussian (3/3374) leospindrift 2012-03-02 2012-03-04 09:57:54 by ?堨�
[量化图形 ] [已完结]新手~~~~~求画图软件~~~~~ (4/1168) qihui2009ytu 2012-03-02 2012-03-04 09:05:38 by 751482551
[Gaussian] [已完结]求助！哪位高人帮忙优化一下分子结构并画出前线轨道模型~~~（重谢~） (5/1441) melva5188 2012-02-29 2012-03-03 23:03:56 by thegrimreaper
[其他] [已完结][关贴]谁有chemissian 注册码 (0/382) 邵将洋 2012-03-03 2012-03-03 22:44:50 by 邵将洋
[Gaussian] 讨论G3、G4、MP2、MP4、DFT和耦合波函数方法分别用于什么计算 (3/1375) kekemi_1127 2012-03-02 2012-03-03 22:25:12 by ?堨�
[Gaussian] [已完结]用gaussview5.0.8打开out文件出错，不明白什么意思    ( 1 2 ) (15/4143) undergoer 2012-02-27 2012-03-03 20:39:12 by undergoer
[Gaussian] [已完结]gaussian计算之后出错 (4/1028) undergoer 2012-03-02 2012-03-03 20:25:17 by undergoer
[Gaussian] [已完结]求教：全优化的结构后做极化率出现l111错误，原因何在？如何解决？ (0/163) 思雨G十年 2012-03-03 2012-03-03 18:55:36 by 思雨G十年
[Gaussian] 【求助】ubuntu中安装高斯    ( 1 2 ) (18/2561) yijianglan 2010-04-19 2012-03-03 12:33:27 by mtrhb027
[量化新手 ] [已完结][关贴]寻找预解离态的方法是什么啊？ (0/243) hongsemenghuan 2012-03-02 2012-03-03 11:44:10 by hongsemenghuan
[其他] [已完结]帮我看一下这个化合物是如何成键的？ (0/354) zxdcs1010 2012-03-02 2012-03-03 11:43:17 by zxdcs1010
[其他] [已完结][关贴]【求助】关于扩散行为的计算 (2/458) shiweimei 2012-03-02 2012-03-03 10:56:12 by shiweimei
[其他] [已完结]求1万左右适用计算的计算机配置参数 (7/1737) yarmiay 2012-02-29 2012-03-03 08:51:44 by abbott
[Gaussian] [已完结]单点能计算求助，谢谢 (1/1278) feiyang1210 2012-03-02 2012-03-03 03:52:31 by mchen10
[其他] 今年有哪些理论会议举行？ (1/337) chujiajie 2012-03-02 2012-03-02 18:47:31 by hemaox
[Gaussian] [已完结][关贴]高斯计算DMF溶剂的ID号是什么 (5/1780) sunshinedan 2012-02-29 2012-03-02 17:33:19 by sunshinedan
[Gaussian] [已完结]频率 续算 出错    ( 1 2 ) (12/1861) nnipp 2012-02-15 2012-03-02 16:44:02 by nnipp
[Gaussian] [已完结]Gausiian初学者求助 (4/833) 水冰月1 2012-02-22 2012-03-02 16:24:26 by 水冰月1
[其他] [已完结]一般的MOF结构如何优化（大于500个原子） (1/877) boylc789 2012-03-02 2012-03-02 15:13:07 by linzhongaiguo
[SAPT/AO ] [已完结][关贴]安装SAPT，编译Compall出现问题 (1/904) daiyulan85 2012-02-29 2012-03-02 14:35:41 by wuy069
[量化新手 ] [已完结]What is Symmetry-Adapted Linear Combination after all? (0/211) luqing6879 2012-03-02 2012-03-02 03:39:16 by luqing6879
[Gaussian] [已完结]scrf=(cosmors)不能运行么？ (0/622) 小白如水 2012-03-01 2012-03-01 21:17:04 by 小白如水
[HyperCh ] [已完结]新手求助HyperChem7.0 中CI按钮在哪 (0/591) 泪之瞳 2012-03-01 2012-03-01 20:22:08 by 泪之瞳
[其他] [已完结]求助！！！    ( 1 2 ) (17/755) 小肥皂 2012-02-23 2012-03-01 19:17:54 by 小肥皂
[Gaussian] [已完结]求助：oniom算法里怎么加入赝势 (0/398) liuliuji 2012-03-01 2012-03-01 16:39:19 by liuliuji
[ADF/Dal ] [已完结]ADF计算出错！ (2/646) liuzhengjun0427 2012-02-23 2012-03-01 15:41:11 by liuzhengjun0427
[Gaussian] [已完结]为什么SCIPCM不能算溶剂模型下的Raman？ (4/811) Captain-Jack 2012-02-27 2012-03-01 14:39:04 by Captain-Jack
[Gaussian] 开壳层计算 (2/633) lixf 2012-02-29 2012-03-01 11:38:07 by lixf
[其他] [已完结][关贴]什么是离域π电子？聚苯胺中的离域π电子式怎么回事？ (4/2831) damihu2011 2012-02-28 2012-03-01 10:21:18 by damihu2011
[量化新手 ] [已完结]装机问题 (4/590) leospindrift 2012-02-29 2012-03-01 09:52:12 by wntc
[Gaussian] [已完结]速率常数！ (0/206) zm_tbw 2012-03-01 2012-03-01 09:16:26 by zm_tbw
[Gaussian] [已完结]这个z-matrix有什么问题？？？ (2/819) astringent 2012-02-29 2012-03-01 05:12:26 by astringent
[Gaussian] [已完结]三个原子之间的势能面扫描怎么做？ (5/2203) minatomirai 2012-02-28 2012-03-01 00:35:13 by minatomirai
[Gaussian] [已完结]新机装机及软件问题 (6/1583) leospindrift 2012-02-27 2012-02-29 20:10:48 by leospindrift
[Gaussian] [已完结]求助--求几篇有关写轨道，磁矩，电荷的文章 (1/270) liping888 2012-02-29 2012-02-29 18:40:24 by zhangmt
[Gaussian] [已完结]一种物质含有羧基部分，它是否一定会与胺碱形成离子对？ (0/268) ludeng8710 2012-02-29 2012-02-29 18:39:34 by ludeng8710
[Gaussian] [已完结]高斯计算出现错误    ( 1 2 ) (10/1346) 风清扬dlut 2012-02-27 2012-02-29 18:17:41 by viger87
[Gaussian] [已完结]Gaussian中原子净电荷的指定 (3/2528) zhangxie919 2012-02-24 2012-02-29 13:47:08 by fatpig8832
[Molpro/ ] [已完结]如何从计算输出中找到分子轨道 (5/1982) liuhui123456 2012-02-12 2012-02-29 09:18:04 by liuhui123456
[其他] [已完结]proton transport与proton hopping有什么区别？ (1/828) 书万里 2012-02-24 2012-02-29 09:06:24 by 书万里
[Gaussian] [已完结]scan得到的三维图转化问题 (0/282) astringent 2012-02-29 2012-02-29 04:07:21 by astringent
[Gamess/ ] [已完结]用M06-2X 做能量分解如何写命令 (0/821) slay3 2012-02-29 2012-02-29 00:25:17 by slay3
[其他] [已完结]急求翻译几句话，在线等啊！！！！！ (0/211) ashlee123 2012-02-29 2012-02-29 00:06:11 by ashlee123
[量化图形 ] [已完结]关于chemcraft中Basis set description中的系数与高斯中gfprint得到系数的对应问题 (1/519) yeliya201 2011-12-07 2012-02-28 19:16:07 by yeliya201
[Molpro/ ] [已完结]molpro计算自旋轨道耦合输入求助 (3/2360) chj787 2012-02-27 2012-02-28 10:20:59 by beefly
[Gaussian] [已完结][关贴]求关于键级的参考文献 (1/239) 604758762 2012-02-26 2012-02-28 09:33:12 by 604758762
[Gaussian] [已完结]求助Error termination request processed by link 9999. (2/857) huhucindy 2012-01-30 2012-02-28 01:09:14 by ohnesie
[Gaussian] 关于State-averaged CASSCF (3/1346) sjsznh 2012-02-10 2012-02-27 21:26:06 by 飘逸110
[Gaussian] [已完结]CPCM模型计算溶剂化效应 能量输出问题 (1/1768) lqj111 2012-02-27 2012-02-27 20:36:10 by lqj111
[Gaussian] [已完结]如何固定键长进行优化 (3/2163) luyating2005 2012-02-24 2012-02-27 19:09:06 by fg5828
[ADF/Dal ] [已完结]ADF 遇到的一个小问题 (2/354) haihai_zhu 2012-02-27 2012-02-27 17:00:50 by haihai_zhu
[ChemOff ] [已完结][关贴]用chemdraw如何画能量变化图 (1/1327) nyzhaoyin 2012-02-27 2012-02-27 14:15:10 by nyzhaoyin
[Gaussian] [已完结]用CASSCF计算激发态时轨道能不能完全限制不动，请大家分享一下经验 (1/538) 316087021 2012-02-27 2012-02-27 13:22:49 by yqzhang6518
[Gaussian] 关于键级和键长的疑惑 (9/2215) jingetiema61 2012-02-24 2012-02-27 10:16:46 by jingetiema61
[其他] 2012年第一期chemical review (评阅+3) (7/1268) tianlangxingaa 2012-01-13 2012-02-27 05:45:56 by Quan.
[Gaussian] [已完结]可否利用Gaussian 模拟该反应 (0/289) tangshi141 2012-02-26 2012-02-26 21:40:39 by tangshi141
[Gaussian] [已完结]【求助】有关CCSD(T)输出文件 (1/349) hlq3175 2012-02-26 2012-02-26 17:13:56 by zhou2009
[Gaussian] [已完结]怎么做anharmonic corrections？求大家帮助 (4/572) suncedar 2011-11-04 2012-02-26 11:31:07 by polaris2
[其他] [已完结]化合物的三维结构如何查？ (0/1157) linyahui 2012-02-26 2012-02-26 11:13:36 by linyahui
[其他] [已完结]JPCA投稿 (6/1449) tuzi198711 2012-02-25 2012-02-25 23:29:11 by beefly
[Gaussian] [已完结]乙氧基三甲基硅烷的分子动力学直径是多少 (2/479) wzj0523017 2012-02-23 2012-02-25 20:36:29 by wzj0523017
[Gaussian] [已完结]请教大家，我这个计算时用不用加上锌呢？ (2/283) ghyyhl 2012-02-24 2012-02-25 18:06:20 by ghyyhl
[Gaussian] [已完结]求助高斯能量计算问题 (6/1912) realmanster 2012-02-24 2012-02-25 15:47:38 by usoado
[Gaussian] [已完结]关于赝势基组SDD effective core potentials accompanying VDZ basis set如何输入？ (2/1118) acnes 2012-02-25 2012-02-25 15:21:17 by acnes
[Gaussian] [已完结]关于虚频的问题 (1/413) wyhzj1987 2012-01-03 2012-02-25 13:49:20 by 一起来化学
[量化新手 ] [已完结]势能面构建，主要学哪些数学知识，望前辈指教 (1/478) fmklz 2011-09-09 2012-02-25 13:20:41 by 乌洛托品
[文章故事] [已完结]想投 J.Comput.Chem 不知道选谁当审稿人 (4/1144) xioooli 2012-02-23 2012-02-25 13:16:37 by yflchx
[Gaussian] [已完结]L999错误 (1/826) efeyer 2012-02-22 2012-02-24 21:49:18 by 一起来化学
[Gaussian] Gaussian 09 C01比B01和A02有哪些功能和技术上的改进 (7/2176) tiancj 2012-02-23 2012-02-24 12:26:18 by yjcmwgk
[Gaussian] [已完结]请教一下15%的HF交换是哪种方法，求相关资料    ( 1 2 ) (11/1526) licaiqin 2012-02-23 2012-02-24 11:37:49 by licaiqin
[Gaussian] [已完结]Amimimum has been detected on the LST pathway。Error l107.exe 请高手指教 (0/322) 316087021 2012-02-24 2012-02-24 10:42:56 by 316087021
[Gaussian] [已完结]guassian中能不能计算CASPT2。如果可以能不能告诉我关键词 (8/1720) 316087021 2012-02-23 2012-02-24 10:38:24 by israelxi
[Gaussian] [已完结]一个物质在不同溶剂中能量能否进行比较以说明稳定性？    ( 1 2 ) (12/1281) ludeng8710 2012-01-04 2012-02-24 10:17:00 by lqj111
[Gaussian] 换了方法，就找不到过渡态了？ (5/827) dogone 2012-02-23 2012-02-24 08:55:28 by quantumor
[其他] [已完结]薛定谔方程 (4/1015) 646760239 2012-02-21 2012-02-23 22:54:55 by nyzhaoyin
[Gaussian] [已完结]求助分子直径 (0/224) 六月的兔子 2012-02-23 2012-02-23 22:49:47 by 六月的兔子
[HyperCh ] [已完结]请问铱配合物的构型优化问题 (2/740) melody_sara 2011-06-23 2012-02-23 20:27:02 by yaokara
[Gaussian] [已完结]请高手指点 End of file in GetChg. 出错的原因 (8/1728) 316087021 2012-02-22 2012-02-23 18:32:04 by 316087021
[其他] 欢迎关注——贵州大学高性能计算化学实验室GHPCC    ( 1 2 ) (评阅+3) (19/3265) gothicfat 2011-06-24 2012-02-23 14:04:09 by vinyo
[其他] 分子的HOMO和LUMO不是同一个位置，怎么分析这个分子与其他物质的反应？ (5/1046) 278036903 2012-02-16 2012-02-23 12:35:33 by 278036903
[其他] [已完结]polyrate使用 (2/657) rock0927 2011-09-20 2012-02-23 12:26:04 by 紫电
[其他] [已完结]polyrate计算 (1/484) tuzi198711 2011-09-23 2012-02-23 12:23:10 by 紫电
[其他] 很奇怪！ (1/238) gemma84 2012-02-22 2012-02-23 09:47:18 by 思雨G十年
[Gaussian] 【讨论】过渡态能量可能比反应物低吗？无势垒反应过程是否也会存在过渡态？ (5/2858) Jldbaobei 2010-12-03 2012-02-23 09:31:52 by lishijunzong
[Gaussian] [已完结]Gaussian计算一对异构体旋光，结果为何会相近，而非相反？ (0/397) furoc 2012-02-23 2012-02-23 08:19:18 by furoc
[Gaussian] [已完结]四个收敛条件前两个不收敛 (2/306) nyzhaoyin 2012-02-22 2012-02-23 00:26:17 by nyzhaoyin
[Gaussian] [已完结]irc关于力常数的问题 (0/284) ldzh0531 2012-02-22 2012-02-22 20:11:45 by ldzh0531
[Gaussian] [已完结]高斯中计算磁距的输入参数 (0/282) wangla 2012-02-20 2012-02-22 19:16:45 by wangla
[Gaussian] [已完结]结构能量收敛问题 (4/635) huakai8710 2012-02-21 2012-02-22 18:09:07 by nyzhaoyin
[其他] 变相“放羊娃”    ( 1 2 ) (12/1660) 鱼妃 2012-02-21 2012-02-22 17:58:19 by star_zhang
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