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[热点] 闲聊 myrtle 2026-10-28 刚刚
[量化图形 ] [已完结]关于图形的取点问题，急急急！在线等 (2/769) 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 (2/462) 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？ (0/662) landsky 2012-03-02 2012-03-05 09:06:40 by landsky
[Gaussian] [已完结]-bash-3.2$怎么变回成name@cat$ (1/472) 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 (4/1637) 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 (2/753) 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 (3/3765) 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~~~~~ (4/1374) 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~） (5/1772) 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 (0/426) ShawnAnna 2012-03-03 2012-03-03 22:44:50 by 邵将洋
[Gaussian] [已完结]用gaussview5.0.8打开out文件出错，不明白什么意思    ( 1 2 ) (15/4926) undergoer 2012-02-27 2012-03-03 20:39:12 by undergoer
[Gaussian] [已完结]gaussian计算之后出错 (4/1316) 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？ (0/215) 思雨G十年 2012-03-03 2012-03-03 18:55:36 by 思雨G十年
[量化新手 ] [已完结][关贴]寻找预解离态的方法是什么啊？ (0/292) 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？ (0/403) 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 (2/578) 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 (7/2215) 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 (1/1465) feiyang1210 2012-03-02 2012-03-03 03:52:31 by mchen10
[Gaussian] [已完结][关贴]高斯计算DMF溶剂的ID号是什么 (5/2190) sunshinedan 2012-02-29 2012-03-02 17:33:19 by sunshinedan
[Gaussian] [已完结]频率 续算 出错    ( 1 2 ) (12/2376) nnipp 2012-02-15 2012-03-02 16:44:02 by nnipp
[Gaussian] [已完结]Gausiian初学者求助 (4/973) 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） (1/943) 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 (1/1095) 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? (0/256) luqing6879 2012-03-02 2012-03-02 03:39:16 by luqing6879
[Gaussian] [已完结]scrf=(cosmors)不能运行么？ (0/710) 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 (0/670) 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 ) (17/1013) 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 (0/434) liuliuji 2012-03-01 2012-03-01 16:39:19 by liuliuji
[ADF/Dal ] [已完结]ADF计算出错！ (2/736) 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？ (4/1085) Captain-Jack 2012-02-27 2012-03-01 14:39:04 by Captain-Jack
[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？ (4/3303) damihu2011 2012-02-28 2012-03-01 10:21:18 by damihu2011
[量化新手 ] [已完结]装机问题 (4/743) leospindrift 2012-02-29 2012-03-01 09:52:12 by wntc
[Gaussian] [已完结]速率常数！ (0/235) 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？？？ (2/918) 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？ (5/2997) 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 (6/2362) 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 (1/333) 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？ (0/318) 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 ) (10/1659) 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 (3/2960) 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 (5/2361) 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？ (1/894) 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 (0/933) 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！！！！！ (0/272) 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 (1/609) 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 (3/2716) 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 (1/270) 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. (2/968) huhucindy 2012-01-30 2012-02-28 01:09:14 by ohnesie
[Gaussian] [已完结]CPCM模型计算溶剂化效应 能量输出问题 (1/1892) 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 (3/2672) 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 (2/419) 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 (1/1407) 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 (1/634) 316087021 2012-02-27 2012-02-27 13:22:49 by yqzhang6518
[Gaussian] [已完结]可否利用Gaussian 模拟该反应 (0/339) 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 (1/432) 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 (4/748) 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？ (0/1207) linyahui 2012-02-26 2012-02-26 11:13:36 by linyahui
[其他] [已完结]JPCA投稿 (6/1720) 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 (2/563) 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？ (2/378) 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 (6/2413) 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？ (2/1221) acnes 2012-02-25 2012-02-25 15:21:17 by acnes
[Gaussian] [已完结]关于虚频的问题 (1/544) 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 (1/558) 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 (4/1399) xioooli 2012-02-23 2012-02-25 13:16:37 by yflchx
[Gaussian] [已完结]L999错误 (1/897) efeyer 2012-02-22 2012-02-24 21:49:18 by 一起来化学
[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 ) (11/1973) 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 (0/385) 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 (8/2362) 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 ) (12/1782) ludeng8710 2012-01-04 2012-02-24 10:17:00 by lqj111
[其他] [已完结]薛定谔方程 (4/1224) 646760239 2012-02-21 2012-02-23 22:54:55 by nyzhaoyin
[Gaussian] [已完结]求助分子直径 (0/265) 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 (2/863) 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 (8/2103) 316087021 2012-02-22 2012-02-23 18:32:04 by 316087021
[其他] [已完结]polyrate使用 (2/748) rock0927 2011-09-20 2012-02-23 12:26:04 by 紫电
[其他] [已完结]polyrate计算 (1/564) tuzi198711 2011-09-23 2012-02-23 12:23:10 by 紫电
[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？ (0/453) 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 (2/369) 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 (0/330) 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 (0/321) wangla 2012-02-20 2012-02-22 19:16:45 by wangla
[Gaussian] [已完结]结构能量收敛问题 (4/789) huakai8710 2012-02-21 2012-02-22 18:09:07 by nyzhaoyin
[其他] [已完结]求光致发光理论计算激发和发射光谱的方法 (0/1771) zhchm1987 2012-02-22 2012-02-22 17:03:47 by zhchm1987
[其他] [已完结]中间体的相对能量可能比产物的低吗 (2/539) 肖潇 2012-02-22 2012-02-22 09:01:06 by 肖潇
[其他] [已完结]强心剂是不是管制药品 (1/530) 太子长琴 2012-02-21 2012-02-22 00:20:16 by beefly
[Gaussian] [已完结]如何计算团簇的裂解能 (3/1032) cug_zhang 2011-10-28 2012-02-22 00:06:04 by ?堨�
[量化图形 ] [已完结]如何使用GView 画出CO的结构？ (2/834) 科研小菜 2012-02-21 2012-02-21 21:25:04 by 科研小菜
[Gaussian] [已完结]过渡态高手看看，帮忙解决如何寻找这个反应的过渡态 (6/1999) wsyfenglang 2011-05-23 2012-02-21 10:56:02 by xiaoying16
[Gaussian] [已完结]【求助】guassian09中有关Cs 共面 CCSD(T)的问题 (3/1476) hlq3175 2012-02-20 2012-02-21 09:59:38 by zhou2009
[Gaussian] [已完结]Gaussion 读取输入文件出错 (7/1771) lin111ok 2012-02-20 2012-02-21 09:29:17 by 思雨G十年
[Gaussian] [已完结][关贴]激发态优化出现问题 (0/1996) 医无止境 2012-02-21 2012-02-21 08:18:13 by 医无止境
[Gaussian] [已完结]固定原子坐标优化出错，方法试尽，继续求助高手 (0/1387) muxiachuixue 2012-02-20 2012-02-20 19:48:19 by muxiachuixue
[Gaussian] [已完结]怎样向Gaussion中输入分子结构 (5/1821) 追风de老头子 2012-02-18 2012-02-20 19:02:23 by jingetiema61
[Gaussian] [已完结]史上最难，高手请进！ (9/2464) 军拥天下 2011-05-21 2012-02-20 18:01:46 by major016
[Gaussian] [已完结]高斯计算死于9999 (8/2670) 乐逍遥741 2012-02-15 2012-02-20 16:53:00 by 乐逍遥741
[Gaussian] [已完结]Gaussian计算NMR个别原子误差大该怎么调整 (8/3372) furoc 2012-02-19 2012-02-20 15:39:57 by furoc
[量化图形 ] [已完结]画个立方面心的结构用什么软件啊 (4/970) nyzhaoyin 2012-02-19 2012-02-20 14:26:26 by nyzhaoyin
[Gaussian] [已完结]相对能量变化曲线的画法 (2/846) 肖潇 2012-02-20 2012-02-20 09:31:56 by 肖潇
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