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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 X5bHxOULxFqb 2026-11-01 刚刚
[Gaussian] [已完结]过渡态qst3计算失败于l9999.exe，能用irc计算看看吗 (6/1682) 肖潇 2012-04-28 2012-04-29 19:43:30 by 肖潇
[量化图形 ] [已完结]请教大家用什么软件可以把键长，键角与电荷全部标出 (5/2884) liyincumt 2012-04-27 2012-04-29 18:32:13 by liyincumt
[HyperCh ] [已完结]怎么用hyperchem画结构优化的分子3D图 (1/1766) jiangxily928 2011-12-19 2012-04-29 11:45:10 by janet466158
[Gaussian] [已完结]Gaussview作图出来的给Gaussian的input file的格式问题，小白求帮助~~ (6/2228) fd_wonder 2012-04-29 2012-04-29 10:50:36 by fd_wonder
[Gaussian] 高斯计算问题 (5/765) 111222000 2012-04-28 2012-04-29 08:09:56 by finesun
[Gaussian] [已完结]自由基和卡宾自旋多重度的设置 (9/2493) nedved33 2012-04-26 2012-04-29 00:12:34 by nedved33
[其他] 各位量子化学同仁，你们老板懂理论模拟吗？    ( 1 2 ) (11/2336) yjcmwgk 2012-04-27 2012-04-28 23:02:45 by 狂风暴浪
[Gaussian] [已完结]请教CCSD(T)-F12输入文件怎么写 (4/2372) cxc521 2012-04-28 2012-04-28 22:36:34 by beefly
[Gaussian] [已完结]Co的计算问题！新手求助    ( 1 2 ) (10/2502) noiradoris 2012-04-28 2012-04-28 20:25:43 by noiradoris
[量化新手 ] [已完结]激发能陷阱和表面能陷阱 (0/585) 太原Neo 2012-04-28 2012-04-28 18:18:01 by 太原Neo
[Gaussian] [已完结]NBO (0/632) lei234 2012-04-27 2012-04-28 18:16:28 by lei234
[Gaussian] [已完结]求教Gaussian用TDDFT计算单重态多重态的问题 (6/2374) 葬花公子 2012-04-13 2012-04-28 15:42:44 by zhangmt
[量化新手 ] [已完结]表面能陷阱 (0/464) 太原Neo 2012-04-28 2012-04-28 13:20:01 by 太原Neo
[Gaussian] 郁闷死了 安装gaussian一窍不通 (3/1140) lplunanjing 2012-04-26 2012-04-28 09:04:13 by liangaihua
[Gaussian] [已完结]gaussian中 轨道系数Molecular Orbital Coefficients，得到的轨道是否是归一化的？ (8/3005) 贺仪 2012-04-27 2012-04-28 08:44:27 by 贺仪
[Gaussian] [已完结]高斯03与高斯09 (2/1041) knesy 2012-04-27 2012-04-27 23:27:31 by ldzh0531
[量化新手 ] [已完结]求助关于高斯软件计算稳定结构的问题 (0/524) 粉色@心情 2012-04-27 2012-04-27 22:07:31 by 粉色@心情
[Gaussian] [已完结]如何根据excitation coefficient来计算它在波函数中占的百分比？ (0/351) 葬花公子 2012-04-26 2012-04-27 20:22:25 by 葬花公子
[Gaussian] [已完结]有机小分子计算问题 (1/631) leospindrift 2012-04-26 2012-04-27 20:15:43 by yumu0411
[Gaussian] [已完结]用ECP赝势计算金属离子 (4/1543) liyincumt 2012-04-27 2012-04-27 19:51:31 by beefly
[Gaussian] [已完结]高斯计算稀土复盐化合物的问题 (0/534) Adiland 2012-04-27 2012-04-27 09:47:57 by Adiland
[文章故事] [已完结]求量化英文投稿，着急毕业 (7/2331) 雪比亚麻布 2012-03-13 2012-04-26 22:11:49 by janet466158
[量化新手 ] 我想自学一个量化计算软件，学哪个软件比较好？ (7/1817) lcliuchem 2011-07-22 2012-04-26 17:14:02 by muranliusha
[Gaussian] [已完结]HOMO、LUMO轨道原子占百分数的算法 (7/2438) meimeihappy 2012-04-24 2012-04-26 15:55:37 by meimeihappy
[其他] [已完结]求助Handbook of Chemistry and Physics (2/596) zln1987 2012-04-25 2012-04-26 13:12:43 by gongxd325
[其他] [已完结]请问怎样设置Pt的PAO.Basis 块，急用！万分感谢！ (0/183) xuelinglei 2012-04-25 2012-04-26 12:46:25 by xuelinglei
[Gamess/ ] [已完结]Qchem 优化时程序终止 (0/543) hongpuaiwa 2012-04-26 2012-04-26 12:44:41 by hongpuaiwa
[其他] 量子模拟应用范围的扩大 (1/416) yexuqing 2012-04-26 2012-04-26 12:05:01 by yumu0411
[Gaussian] [已完结]请问：做基态优化时，可以同时选择加溶剂和赝势的条件吗？ (1/354) renhe998 2012-04-26 2012-04-26 11:09:46 by gmy1990
[其他] [已完结]投稿Journal of Saudi Chemistry Society (0/271) janet466158 2012-04-26 2012-04-26 10:30:08 by janet466158
[Gaussian] [已完结]怎么样通过简正坐标判断振动归属 (1/601) 549536348 2012-04-24 2012-04-26 10:10:44 by gmy1990
[NBO/AIM] [已完结]求几篇用NBO和AIM分析成键本质的文献 (0/441) vikkihe 2012-04-25 2012-04-26 10:10:16 by vikkihe
[Gaussian] [已完结]关于Se原子基组 (3/802) superrice 2012-04-26 2012-04-26 10:05:12 by gmy1990
[其他] 【讨论】同志们 要学好英语啊！！！    ( 1 2 3 4 5 ) (评阅+5) (46/3680) 3867826 2010-09-08 2012-04-26 09:25:35 by pw71618650
[Gaussian] [已完结]关于紫外计算误差 (3/1832) Captain-Jack 2012-04-25 2012-04-26 08:55:10 by kekexiliwolf
[Gaussian] [已完结][关贴]新装redhat gaussian09 test错误求解 (0/370) leospindrift 2012-04-26 2012-04-26 08:35:12 by leospindrift
[Gaussian] [已完结]opt分子轨道图与td生成的分子轨道图不一样？？？？    ( 1 2 3 ) (20/2535) chemistryxrw 2011-05-07 2012-04-26 07:52:39 by 但个
[Linux应 ] [已完结]紧急求助，如何通过SSH终端查看Linux服务器的网卡(MAC)地址 (1/2377) wcz2008 2012-04-25 2012-04-25 21:11:00 by zhangmt
[Gaussian] [已完结]Linux远程操作chk文件无法转换 (2/1091) baihe869 2012-04-24 2012-04-25 18:39:44 by 冬天里的骄阳
[Gaussian] [已完结]求助gaussian频率计算中遇到的疑惑 (2/456) shuo2008 2012-04-25 2012-04-25 17:22:46 by 紫电
[Gaussian] [已完结][关贴]UBS (unrestricted broken symmetry) 输入文件 (0/332) zhangji3013 2012-04-23 2012-04-25 17:00:58 by zhangji3013
[Gaussian] [已完结][关贴]文件格式转换 (4/770) leospindrift 2012-04-25 2012-04-25 17:00:37 by jiewei
[Gaussian] [已完结][关贴]关于G09中的CASCF计算离子态的问题 (0/974) suosuosky 2012-04-24 2012-04-25 17:00:34 by suosuosky
[Gaussian] [已完结]高斯03，onsager模型只计算单点是不是与气象变化不大 (1/424) 雪比亚麻布 2012-04-25 2012-04-25 16:49:38 by yjcmwgk
[Gaussian] [已完结]scan文件中想要一个原子向另一个原子运动，怎么设置 (5/1476) wpgo 2012-04-16 2012-04-25 16:40:28 by 雪比亚麻布
[量化新手 ] [已完结]超分子体系计算 (1/962) hunter2010 2012-04-24 2012-04-25 16:39:39 by jiewei
[量化图形 ] [已完结][关贴]请问谁装有有GVIEW5.0，可以读出chk文件并得到HOMO和LUMO轨道图    ( 1 2 ) (10/1580) 女巫的小木屋 2012-04-24 2012-04-25 14:35:06 by 女巫的小木屋
[其他] 化学家们的师承关系 (4/1075) hakuna 2012-04-23 2012-04-25 11:27:37 by nyzhaoyin
[Gaussian] [已完结]高斯的关键字为什么出嫌两个PBE? (6/1680) huanghl2010 2012-04-24 2012-04-25 08:34:07 by huanghl2010
[Gaussian] [已完结]是否有好心人能做一个DA反应过渡态优化的教程？ (1/787) schalke 2012-04-23 2012-04-24 18:40:41 by schalke
[HyperCh ] [已完结]关于HyperChem (0/625) janet466158 2012-04-23 2012-04-24 18:39:36 by janet466158
[Gaussian] [已完结]求高手指点out文件中怎么读取a0值？（cavity radius）分子半径 (0/309) blueskyami 2012-04-23 2012-04-24 18:39:23 by blueskyami
[量化图形 ] [已完结]DNA形变movie展示 (0/349) 洋葱儿宝贝 2012-04-23 2012-04-24 18:36:58 by 洋葱儿宝贝
[Gaussian] [已完结]Gaussian 溶剂化效应 优化不收敛，大家常用什么办法解决？ (7/3691) spring965 2011-06-25 2012-04-24 16:47:15 by spring965
[Gaussian] [已完结]高斯中的PCM和SMD有什么区别？ (6/6069) shc123456 2011-11-24 2012-04-24 13:25:53 by 醒目苹果倪1707
[Gaussian] [已完结]gausssum (3/623) 4010808 2012-04-10 2012-04-24 10:57:19 by javy
[ADF/Dal ] 【分享】ADF2009 Linux and windows；ADF2010.02 windows    ( 1 2 3 4 5 ) (评阅+5) (42/4884) wuy069 2009-12-25 2012-04-24 08:10:46 by wangchenju
[Gaussian] [已完结]gaussian 09溶剂化荧光发射的例子第4步运行出错 (9/3218) cj4566 2012-04-08 2012-04-24 06:28:53 by cj4566
[Gaussian] [已完结]请教：我想比较下面两个环己烯化合物的能量差异，该怎么做？    ( 1 2 ) (13/1868) 中山李 2012-04-04 2012-04-24 00:34:19 by 中山李
[Gaussian] [已完结]用gaussview画出分子式之后,怎么计算标准摩尔生成焓?有金币送哦.. (4/2635) ymx077022 2012-04-18 2012-04-24 00:32:46 by tzl0619
[Gaussian] [已完结]溶剂中优化突然中断 (3/714) cj4566 2012-04-12 2012-04-23 14:37:42 by cj4566
[Gaussian] [关贴]计算阴性团簇VDE的意义及目的度有哪些？ (2/714) wangchenju 2011-10-13 2012-04-23 14:37:13 by wangchenju
[Gamess/ ] [已完结]在GAMESS下如何使用TZVPP基组 (1/1221) jjf_sxnu 2012-04-21 2012-04-23 14:36:46 by chrinide
[Gaussian] [已完结]求助求助！！！急！！！ (0/241) milanforza 2012-04-23 2012-04-23 14:24:35 by milanforza
[Linux应 ] [已完结]请教Linux dev/sda3问题，拜谢各位大侠先~~~~ (0/1131) 雪狼790 2012-04-23 2012-04-23 13:51:52 by 雪狼790
[HyperCh ] [已完结]annotation layer in front (0/339) janet466158 2012-04-23 2012-04-23 13:51:22 by janet466158
[其他] [已完结]投稿the science of the total environment (0/528) janet466158 2012-04-23 2012-04-23 13:31:55 by janet466158
[Molpro/ ] [已完结]MOLCAS 如何做MRSDCI (2/566) nwwolfchj 2012-04-22 2012-04-23 12:58:26 by nwwolfchj
[Gaussian] GaussViewer中分子轨道 (10/1964) zhurl123 2012-04-17 2012-04-23 12:28:03 by lishijunzong
[量化图形 ] 怎么才能把分子对接到活性中心？？？ (0/708) 谷歌帝 2012-04-23 2012-04-23 11:23:00 by 谷歌帝
[Gaussian] [已完结]Gaussian对分子构型优化加溶剂化与否对最后结果有影响吗？ (8/3742) swustxxl 2011-08-05 2012-04-23 08:44:12 by 醒目苹果倪1707
[Gaussian] [已完结][关贴]Gaussian09 计算 溶液中激发态的HOMO和LUMO，如何优化结构 (2/1273) Illusionist 2012-01-02 2012-04-23 04:29:33 by Illusionist
[Gaussian] 高斯软件关闭后重新计算的问题？？ (3/1417) jingetiema61 2012-04-22 2012-04-22 22:22:11 by ldzh0531
[Gaussian] [已完结]高斯计算不同温度下热力学函数的问题 (0/1450) Adiland 2012-04-22 2012-04-22 22:07:55 by Adiland
[Gaussian] [已完结]linux下G09计算出错，有神马解决办法？ (1/846) czyzsu 2012-04-21 2012-04-22 22:07:16 by 思雨G十年
[Gaussian] [已完结][关贴]计算激发态方法选择 (9/1217) superrice 2012-04-18 2012-04-22 20:45:21 by superrice
[Gaussian] 【求助】极化出现L1002错误 (7/1215) sunxiuxin 2010-10-22 2012-04-22 12:16:56 by 4010808
[Gaussian] [已完结][关贴]紧急求助—在水溶液中计算单点能 (4/1153) wcz2008 2012-04-21 2012-04-22 12:01:23 by wcz2008
[其他] [已完结]各位老师，谁有缪强老师编的《化学信息学导论》课件？ (4/985) Y1 2011-11-30 2012-04-22 08:52:13 by hakuna
[Gaussian] [已完结]构型已优化，算频率时出错了，writwa，请问是什么原因？如果改gjf文件？ (评阅-5) (3/1068) greta2009 2012-04-21 2012-04-21 20:55:17 by greta2009
[Gaussian] [已完结]高斯计算电荷问题 (0/1140) liushimeng 2012-04-20 2012-04-21 17:31:37 by liushimeng
[Gaussian] [已完结]二苯并噻吩对称分子 键级 为何不对称？ (7/2223) littlegao 2012-04-20 2012-04-21 17:01:29 by 夏天的娃
[Gaussian] [已完结]如何通过Gaussian的输出文件生成PDOS，如下面所示的图形 (1/550) cug_zhang 2012-04-21 2012-04-21 16:52:57 by cug_zhang
[Gaussian] [已完结]双键离解能的大小 (1/482) zhaoyxcas 2012-04-18 2012-04-21 11:27:07 by chlory
[其他] deleted    ( 1 2 ) (11/1093) yjcmwgk 2012-04-20 2012-04-21 09:48:08 by yjcmwgk
[Gaussian] [已完结]求助N-S键的力常数 (0/493) niuniu391 2012-04-20 2012-04-20 21:01:55 by niuniu391
[Gaussian] [已完结]虚频问题 (6/2024) 好人难当 2012-04-17 2012-04-20 20:42:54 by luojin7653
[Gaussian] [已完结]b3lyp/6-311+(d,p)的校正因子是多少啊？希望有相关文献，谢谢啦 (1/450) 好人难当 2012-04-19 2012-04-20 19:58:30 by 狼外婆
[Gaussian] [已完结]吸附建模问题 (1/458) landian666 2012-04-20 2012-04-20 14:11:24 by 书万里
[Gaussian] [已完结]二价Fe离子是如何负载到ZSM-5，bea分子筛上的？ (2/622) tangbaowei 2012-04-19 2012-04-20 13:31:08 by fegg7502
[其他] goldfisher同学倾情奉献读博科研经历，欢迎大家跟帖交流 (0/412) cenwanglai 2012-04-19 2012-04-20 13:05:56 by cenwanglai
[其他] [已完结]有J. Comput. theoretical chemistry这个杂志吗？ (5/1632) zln1987 2012-04-19 2012-04-20 11:30:14 by vizq
[Gaussian] [已完结][关贴]gauss 输出文件 (2/750) 461018249 2012-04-20 2012-04-20 10:41:39 by lihb734
[Gaussian] [已完结]求：onion model计算的引用文献！！ (1/1212) daidai~ 2012-04-19 2012-04-20 10:01:34 by gmy1990
[Gaussian] Gaussian 计算二级反应速率常数 (4/2929) FloydHeath 2012-04-18 2012-04-19 22:43:39 by FloydHeath
[Gaussian] [已完结]异构化过程半衰期怎么求啊？请求好心人帮助。 (2/341) 梦话 2012-04-19 2012-04-19 21:08:09 by 安德
[Gaussian] [已完结]link9999 (5/2056) zhujunjie123 2012-04-18 2012-04-19 20:40:43 by 一起来化学
[Gaussian] [已完结]g09 L103错误 (1/1970) dreamyeye 2012-04-19 2012-04-19 19:55:26 by lujun2910
[其他] [已完结]MS dmol3模块 (1/634) KLMM 2011-04-18 2012-04-19 18:44:28 by pfabc0826
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