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[热点] 售SCI一区T0P文章,我:8.O.55.1.O.54,科目齐全,可+急 1uaZt2kAZj2S 2026-11-01 刚刚
[Gaussian] [已完结]气相中的优化和真空中的优化是一样的吗? (7/1359) linyanglin 2011-06-11 2012-03-08 06:50:10 by aimonkey
[Gaussian] [已完结]电子亲和能怎么为负的    ( 1 2 ) (11/2948) 婷婷-啦啦 2012-03-05 2012-03-07 21:32:41 by 350735697
[Gaussian] [已完结]电子亲和力与配位数的关系 (1/436) zhxiaotai 2012-03-07 2012-03-07 17:45:39 by sobereva
[Gaussian] [已完结]一个环氧化反应的放热情况,谢谢了 (9/2237) randeqiang001 2012-03-05 2012-03-07 17:16:08 by zhangmt
[Gaussian] [已完结]使用MP2方法算两分子复合物单点能和频率时的link108错误 (4/1542) dami251 2012-03-01 2012-03-07 14:48:16 by dami251
[Gaussian] 关于Gaussian并行用的TCP-Linda软件及论坛上的Gaussian版本的linda可用性讨论 (4/2679) mophyworld 2012-03-02 2012-03-07 12:21:33 by mophyworld
[Gaussian] 【求助】用GaussianView打开.fchk文件画分子轨道图时出错了怎么办? (2/1238) yull1982 2010-05-24 2012-03-07 06:15:11 by yanglina062
[Gaussian] [已完结]求高手,单重激发态和三重激发态能级的计算方法! (1/1396) henanzhangya 2012-03-06 2012-03-06 13:33:00 by kanhaifeng
[其他] [已完结]请问我要计算两个分子之间的相互作用,我想固定其中一个分子 (8/2046) woxiangfei 2012-03-04 2012-03-06 11:00:53 by hrbj999
[Linux应 ] [已完结]求支持SATA硬盘的CenTos系统版本号    ( 1 2 ) (17/2135) swustxxl 2012-03-02 2012-03-06 09:25:03 by abbott
[Molpro/ ] 【求助】有什么资料或书或文章可参考啊? (3/1163) 66jia66 2010-09-11 2012-03-06 03:45:18 by mchen10
[量化新手 ] [已完结]求助有多余电荷体系的高斯计算,谢谢! (0/498) 千千霏 2012-03-05 2012-03-05 21:04:51 by 千千霏
[Gaussian] [已完结]将一个原子装入一个笼状分子,如何优化 (5/1385) 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 (2/774) 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 (2/463) 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? (0/665) landsky 2012-03-02 2012-03-05 09:06:40 by landsky
[Gaussian] DFT-D派不厚道 (评阅+2) (4/2006) 鱼妃 2011-06-21 2012-03-05 08:58:32 by yflchx
[Gaussian] [已完结]-bash-3.2$怎么变回成name@cat$ (1/473) 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 (4/1641) 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? (0/334) 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 (2/754) 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 (3/3769) 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~~~~~ (4/1376) 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~) (5/1775) 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 (0/427) ShawnAnna 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 (3/1734) 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 ) (15/4949) undergoer 2012-02-27 2012-03-03 20:39:12 by undergoer
[Gaussian] [已完结]gaussian计算之后出错 (4/1319) 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? (0/216) 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 ) (18/3490) 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? (0/293) 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? (0/404) 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 (2/580) 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 (7/2223) 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 (1/1471) 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? (1/417) 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 (5/2195) sunshinedan 2012-02-29 2012-03-02 17:33:19 by sunshinedan
[Gaussian] [已完结]频率 续算 出错    ( 1 2 ) (12/2380) nnipp 2012-02-15 2012-03-02 16:44:02 by nnipp
[Gaussian] [已完结]Gausiian初学者求助 (4/975) 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) (1/945) 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 (1/1097) 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? (0/257) luqing6879 2012-03-02 2012-03-02 03:39:16 by luqing6879
[Gaussian] [已完结]scrf=(cosmors)不能运行么? (0/715) 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 (0/674) 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 ) (17/1023) 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 (0/435) liuliuji 2012-03-01 2012-03-01 16:39:19 by liuliuji
[ADF/Dal ] [已完结]ADF计算出错! (2/746) 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? (4/1089) Captain-Jack 2012-02-27 2012-03-01 14:39:04 by Captain-Jack
[Gaussian] 开壳层计算 (2/738) 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? (4/3322) damihu2011 2012-02-28 2012-03-01 10:21:18 by damihu2011
[量化新手 ] [已完结]装机问题 (4/746) leospindrift 2012-02-29 2012-03-01 09:52:12 by wntc
[Gaussian] [已完结]速率常数! (0/236) 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??? (2/923) 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? (5/3015) 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 (6/2373) 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 (1/334) 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? (0/319) 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 ) (10/1675) 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 (3/2979) 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 (5/2373) 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? (1/896) 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 (0/354) 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 (0/936) 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!!!!! (0/274) 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 (1/610) 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 (3/2732) 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 (1/271) 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. (2/970) huhucindy 2012-01-30 2012-02-28 01:09:14 by ohnesie
[Gaussian] 关于State-averaged CASSCF (3/1696) 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 (1/1894) 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 (3/2689) 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 (2/427) 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 (1/1408) 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 (1/641) 316087021 2012-02-27 2012-02-27 13:22:49 by yqzhang6518
[Gaussian] 关于键级和键长的疑惑 (9/2571) jingetiema61 2012-02-24 2012-02-27 10:16:46 by jingetiema61
[其他] 2012年第一期chemical review (评阅+3) (7/1635) 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 (0/340) 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 (1/434) 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 (4/750) 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? (0/1210) linyahui 2012-02-26 2012-02-26 11:13:36 by linyahui
[其他] [已完结]JPCA投稿 (6/1722) 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 (2/566) 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? (2/381) 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 (6/2425) 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? (2/1229) acnes 2012-02-25 2012-02-25 15:21:17 by acnes
[Gaussian] [已完结]关于虚频的问题 (1/545) 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 (1/559) 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 (4/1409) xioooli 2012-02-23 2012-02-25 13:16:37 by yflchx
[Gaussian] [已完结]L999错误 (1/898) 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 (7/2563) 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 ) (11/1975) 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 (0/387) 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 (8/2380) 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 ) (12/1791) 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? (5/1384) dogone 2012-02-23 2012-02-24 08:55:28 by quantumor
[其他] [已完结]薛定谔方程 (4/1227) 646760239 2012-02-21 2012-02-23 22:54:55 by nyzhaoyin
[Gaussian] [已完结]求助分子直径 (0/266) 六月的兔子 2012-02-23 2012-02-23 22:49:47 by 六月的兔子
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