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[热点] 售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急 1uaZt2kAZj2S 2026-11-01 刚刚
[其他] 科研合作 (1/435) hotdog2008138 2012-01-13 2012-01-14 08:58:26 by valenhou001
[其他] 一个杂志列表，可以暂时作为投稿顺序指南，仅限计算化学 (7/3252) yjcmwgk 2012-01-12 2012-01-13 09:29:38 by qyyos
[Linux应 ] [已完结]模糊的重定向 problems (3/2330) wms07 2012-01-10 2012-01-12 23:54:30 by abbott
[Linux应 ] [已完结]Linux中安装gaussian时，install出现语法错误，求解答    ( 1 2 ) (17/2711) 虫尾巴 2012-01-11 2012-01-12 23:53:16 by abbott
[Gaussian] [已完结]怎么用高斯算化合物的荧光光谱？关键词是什么？ (1/686) tianozhou 2012-01-10 2012-01-12 12:27:46 by yumu0411
[Gaussian] [已完结]用GAUssview 打开cif，出现晶体堆积图，而不是单个分子结构图,如何处理？ (1/1874) alixy2 2012-01-12 2012-01-12 11:13:40 by jyzhao1981
[Gaussian] [已完结]构型优化求助 (2/583) 172304 2012-01-11 2012-01-12 09:16:45 by 172304
[Linux应 ] [已完结]等同变量使用问题 (3/1182) nwwolfchj 2012-01-09 2012-01-12 02:59:39 by nwwolfchj
[Gaussian] [已完结]自旋多重度的选择 (7/2294) 源丽 2011-12-30 2012-01-12 00:24:44 by tomhy
[Gaussian] [已完结]求有机金属络合物过渡态在Gview中的画法 (3/1010) wyhzj1987 2012-01-01 2012-01-11 23:32:55 by reid0011
[其他] [已完结]求电子书《Essentials of Computational Chemistry: Theories and Models》2nd.Ed． (2/586) PHIP 2012-01-11 2012-01-11 23:25:33 by PHIP
[Gaussian] [已完结]请问Gaussian计算中总出现2070怎么办 (3/1963) 可米kemi 2011-12-31 2012-01-11 22:33:52 by 可米kemi
[其他] 【讨论】量子化学入门用什么参考书较好？    ( 1 2 ) (10/4297) 寒雨人生 2011-02-08 2012-01-11 17:30:39 by huangfu1111
[量化新手 ] [已完结]搞一个20个原子左右的计算，需要什么配置的电脑？    ( 1 2 ) (12/2755) 牧风888 2012-01-10 2012-01-11 09:59:30 by kjsun
[其他] 德国应化的一篇社论：Theoretical Chemistry—Quo Vadis？ (23/1163) dwma 2011-09-02 2012-01-11 07:02:27 by wzwanglab
[Gaussian] 【求助】两分子平面 如何调整其堆积角度？ (4/1578) 雪狼乖乖 2010-09-26 2012-01-10 19:41:13 by yumu0411
[Gaussian] [已完结]坐标被优化没了。。。l202错误 (1/500) nyzhaoyin 2012-01-10 2012-01-10 17:32:09 by nyzhaoyin
[Gaussian] [已完结]请教有关电子亲和能的问题 (3/1271) luojin7653 2012-01-09 2012-01-10 16:14:36 by luojin7653
[Gaussian] [已完结]优化后分子构型完全转变，求教如何解决 (7/2020) LinaInverse 2012-01-09 2012-01-10 12:18:16 by agent99
[Gaussian] [已完结]用Gaussian优化后计算频率出错，什么原因 (3/1321) athinpig 2012-01-06 2012-01-10 12:08:18 by lxying
[Gaussian] [已完结]irc计算中断 (7/2588) ldzh0531 2011-12-27 2012-01-10 10:06:02 by ter20
[Gaussian] [已完结]100金币找过渡态 (2/363) ryxiao 2012-01-08 2012-01-09 22:50:07 by ryxiao
[Gaussian] [已完结]过渡态之间没有中间体是否可行 (9/1783) nnipp 2012-01-06 2012-01-09 20:52:21 by yflchx
[Gaussian] [已完结]反应活性与电子转移的关系 (1/347) liujodan 2012-01-09 2012-01-09 17:08:40 by liujodan
[Gaussian] [已完结]求助下 怎么把优化过程中能量变化图形化出来    ( 1 2 ) (11/2370) nyzhaoyin 2012-01-02 2012-01-09 10:14:22 by kexueshi
[Gaussian] [已完结]irc验证连接不到反应物，对最后一步结构进行优化后，却能得到反应物 (0/381) takeeasy123 2012-01-09 2012-01-09 10:12:09 by takeeasy123
[Gaussian] [已完结]错误求解决 试了很多次 没办法 (3/856) nyzhaoyin 2012-01-08 2012-01-09 09:46:38 by nyzhaoyin
[Gaussian] [已完结]Gaussian计算竟然连initialization这一步都过不去。有人遇到过吗？    ( 1 2 ) (19/1903) onlyyou2002 2012-01-06 2012-01-08 23:10:17 by onlyyou2002
[Gaussian] [已完结]RB3LYP 和 UB3LYP (2/2012) luojin7653 2012-01-08 2012-01-08 22:44:43 by beefly
[其他] 【求助】结构化学题求助 (5/1516) nywyf 2011-03-09 2012-01-08 19:04:14 by wld2000
[其他] 关于轨道成分分析程序的比较 (1/552) ZJboy 2012-01-07 2012-01-08 13:18:46 by xwy1027
[Gaussian] [已完结]scan 出错 (1/368) G03W 2012-01-07 2012-01-08 09:38:14 by G03W
[Gaussian] Gaussian09 的一个TDDFT的bug (3/999) coolrainbow 2012-01-06 2012-01-08 04:21:19 by tiechong
[Gaussian] [已完结]怎么计算Gaussian优化的各构型的boltzmann factor，用Gaussian 输出的哪个能量？ (1/405) carlwang8866 2012-01-06 2012-01-07 15:04:14 by carlwang8866
[Gaussian] 【求助】高斯计算热力学数据结果分析中遇到的问题 (6/2341) 20928140 2010-11-16 2012-01-07 08:35:50 by carlwang8866
[Gaussian] [已完结]请教一个分子优化的问题 四个判据 (7/2505) luojin7653 2012-01-06 2012-01-06 23:55:59 by onlyyou2002
[Gaussian] [已完结]求gaussian03中example和exercise里例子的说明文件，在线等。 (1/518) luckyyjjun 2012-01-06 2012-01-06 22:50:28 by chuanan027
[NBO/AIM] [已完结]如何判断NBO分析结构的准确性 (0/553) vigaryang 2012-01-06 2012-01-06 15:52:30 by vigaryang
[其他] 大家看这两片文章 (6/1144) nyzhaoyin 2012-01-04 2012-01-06 10:04:53 by fangyongxinxi
[Linux应 ] OpenSUSE 11.4总提示kdeinit无法 (2/599) yoghurt117 2012-01-04 2012-01-06 09:49:32 by yoghurt117
[Gaussian] 【求助】关于第一激发态跃迁能？？    ( 1 2 ) (10/2683) suosuosky 2010-11-22 2012-01-06 08:49:52 by suosuosky
[Gaussian] 挖个homo－lumo的老坑 (2/747) ryxiao 2012-01-06 2012-01-06 04:28:31 by ryxiao
[量化新手 ] [已完结]量子化学和量子力学有什么区别？ (4/3470) kdcandy 2011-11-03 2012-01-06 03:46:17 by agent99
[量化新手 ] [已完结]自由的复杂原子 (3/862) 漫步樱花丛 2011-12-29 2012-01-06 00:39:45 by 漫步樱花丛
[NBO/AIM] [已完结]NBO分析求助 (1/1059) dxjdmy 2012-01-04 2012-01-06 00:17:22 by tiechong
[其他] [已完结]跃迁概率的群论讨论 (2/949) rosering 2012-01-05 2012-01-05 21:11:11 by rosering
[量化新手 ] 精华III:  【资源】《计算与模拟研究》第二期正式发布    ( 1 2 3 ) (112/10769) yjcmwgk 2010-04-24 2012-01-05 16:44:00 by czbee
[其他] 这才是猛人啊:理论化学改行人工智能    ( 1 2 3 ) (21/4972) coolrainbow 2012-01-03 2012-01-05 14:28:14 by lette2001
[Gaussian] 【求助】谁能帮忙介绍几种画molecular orbitals的软件及其使用方法？ (10/1414) zky322003 2010-11-28 2012-01-05 14:12:30 by israelxi
[Gaussian] [已完结]【求助】自由基耦合反应过渡态有过渡态吗？怎样计算其过渡态？ (4/2409) loovfnd 2012-01-04 2012-01-05 11:05:13 by quantumor
[Gaussian] 【求助】帮忙算一个有机小分子的长度和宽度 (3/923) cwanwan 2011-04-13 2012-01-05 10:33:54 by emmaxue
[Gaussian] [已完结]有关opt+freq+bsse校正输出文件的意思 (评阅+15) (3/1907) hlq3175 2011-12-28 2012-01-05 10:29:15 by chaowen1314
[Gaussian] [已完结]求助频率校正因子 (1/321) liudiwen 2012-01-04 2012-01-05 09:34:35 by zln1987
[Gaussian] [已完结][关贴]如何做溶剂里溶质的吸收和发射光谱图（gaussian 09例子的7个步骤都算完了） (3/2685) Illusionist 2012-01-04 2012-01-05 08:30:21 by Illusionist
[其他] 看看小卒我能不能化腐朽为神奇，Fighting！！！！！！    ( 1 2 ) (评阅+2) (58/3609) yjcmwgk 2012-01-03 2012-01-04 22:35:51 by tiechong
[Gaussian] [已完结]dimer 过渡态求助 (1/672) tomhy 2011-12-28 2012-01-04 22:29:51 by tomhy
[Gaussian] 2012了，送一个华丽的震荡    ( 1 2 ) (19/1967) coolrainbow 2012-01-01 2012-01-04 22:22:17 by tomhy
[Gaussian] [已完结]高斯如何验证质谱裂解是否正确 (5/1179) takeeasy123 2012-01-03 2012-01-04 22:15:37 by takeeasy123
[Gaussian] [已完结]如何计算溶剂的介电常数 (8/2785) boylc789 2011-11-07 2012-01-04 21:46:43 by boylc789
[Gaussian] [已完结]opt出来的键长和opt+freq算出来的键长不一样 (5/1789) nyzhaoyin 2012-01-04 2012-01-04 16:37:26 by nyzhaoyin
[Linux应 ] [专家] 解决了一个困扰一年多的疑难杂症 (评阅+5) (2/938) beefly 2011-07-20 2012-01-04 16:16:59 by yoghurt117
[Gaussian] [已完结]电子亲和能计算的相关问题 (1/430) luojin7653 2012-01-04 2012-01-04 13:18:58 by 雨晨田木
[Gaussian] [已完结]校稿求助，高斯的开发者等 (3/616) x7511413 2012-01-03 2012-01-04 13:06:21 by 雨晨田木
[Gaussian] [已完结]Restart出现错误 (3/1401) greenbest 2012-01-01 2012-01-04 11:35:11 by greenbest
[其他] [已完结]化学物理期刊投稿 (5/1067) janet466158 2012-01-02 2012-01-04 10:53:06 by janet466158
[其他] 你直接写b3lyp不就得了，非要把人名点出来 (12/1092) 雨晨田木 2011-12-31 2012-01-04 09:08:26 by 雨晨田木
[Gaussian] [已完结][关贴]掺杂原子优化后报错 (0/466) kathy2008 2012-01-04 2012-01-04 08:43:38 by kathy2008
[Gaussian] [已完结]求高人介绍MPn计算中window（m，n）的意义 (0/262) nyzhaoyin 2012-01-03 2012-01-03 23:25:35 by nyzhaoyin
[Gaussian] [已完结]哪位可以帮忙算下反应啊，一直搞实验，对理论计算这块不懂， (2/309) 赵小林 2012-01-03 2012-01-03 21:27:44 by 赵小林
[Gaussian] [已完结]MP2计算 硬盘空间不够 如何解决？ (2/505) nyzhaoyin 2012-01-03 2012-01-03 17:20:16 by ganlh
[ChemOff ] [已完结]为什么我的chembiodraw ultra里的文本工具默认字体总是symbol，用起来好不方便啊！ (0/1410) zgykdxzy2006 2012-01-03 2012-01-03 15:56:02 by zgykdxzy2006
[Gaussian] [已完结]关于过渡态问题 (0/276) wyhzj1987 2012-01-03 2012-01-03 14:11:51 by wyhzj1987
[Gaussian] [已完结]关于高斯关键词freqmem (0/604) polaris2 2012-01-03 2012-01-03 13:53:15 by polaris2
[Gaussian] [已完结]计算时候总是不能收敛如何解决？ (5/3887) LinaInverse 2012-01-02 2012-01-03 12:02:23 by LinaInverse
[Gaussian] [已完结]求问这个赝势！！！ (0/203) nyzhaoyin 2012-01-03 2012-01-03 11:33:28 by nyzhaoyin
[量化新手 ] 【求助】老师让我投日本化学会志，大家知道这个杂志怎么样吗？我想出国，希望有篇英文 (22/4738) green1986 2011-02-25 2012-01-03 10:51:18 by green1986
[Gaussian] 【求助】哪里能搞到Gaussian09的源代码 source code?    ( 1 2 ) (12/3030) abbott 2009-09-12 2012-01-03 10:19:06 by yalefield
[量化新手 ] [已完结]多原子分子电子光谱 (2/484) 云罗 2012-01-01 2012-01-03 09:57:00 by lee-town
[Gaussian] [已完结]吸收光谱模拟 (0/409) oldelf 2011-12-29 2012-01-03 08:43:15 by oldelf
[Gaussian] [已完结][关贴]Gaussian中磁矩的计算 (0/610) wcz2008 2011-12-26 2012-01-03 08:41:34 by wcz2008
[Gaussian] [已完结]怎样构建离子-分子络合物 (0/452) helitrope 2012-01-01 2012-01-03 08:38:48 by helitrope
[Gaussian] [已完结]这种情况怎么重新开始频率计算？ (0/473) nyzhaoyin 2012-01-02 2012-01-02 20:43:34 by nyzhaoyin
[其他] [已完结]想找一些关于质子化的简介 (0/325) wzc2007.co 2012-01-02 2012-01-02 09:42:35 by wzc2007.co
[其他] 刚才看到网友雨晨给大家看的一个乌龙，我也给大家看看我自己的几个乌龙吧    ( 1 2 3 ) (评阅+1) (27/2474) yjcmwgk 2011-12-31 2012-01-02 07:01:52 by 大块44
[Multiwfn] [已完结]关于差分密度研究电荷转移中的坐标问题 (3/1422) 172304 2012-01-01 2012-01-02 00:33:55 by sobereva
[Gaussian] [已完结]LDA+U 电子态密度 (1/545) guoshukuan 2012-01-01 2012-01-01 21:16:45 by zhaoyanfei
[HyperCh ] [已完结]计算下己二腈ADN ,葵二腈的分子的LUMO轨道能和HOMO 轨道能 (0/665) liulimin_ly 2012-01-01 2012-01-01 16:45:49 by liulimin_ly
[Gaussian] 【求助】GV打开chk文件有问题 (5/1183) liuxianlv 2010-07-02 2012-01-01 13:46:08 by zhangdaishan
[Gaussian] [已完结]计算集群里什么命令查看所有计算机呢？？？ (5/1329) beyondjun 2011-10-13 2012-01-01 13:27:24 by coolrainbow
[Gaussian] [已完结]cooks kinetic method (0/124) takeeasy123 2012-01-01 2012-01-01 12:50:10 by takeeasy123
[其他] 解析频率和数值频率哪个好点 (2/556) kerro 2012-01-01 2012-01-01 12:17:13 by beefly
[个人文集] 集群中几个常用的命令（跟用户培训时用的文档） (评阅+20) (3/2234) sureserver 2011-12-31 2012-01-01 11:41:30 by sureserver
[Gaussian] 这算东西还是linux好阿 (7/847) nyzhaoyin 2011-12-30 2012-01-01 04:51:47 by yongma2008
[Gaussian] [已完结]QST3过渡态计算报错2070，请大家帮忙分析    ( 1 2 ) (10/3757) ssy_4222 2011-12-20 2012-01-01 01:29:55 by ryxiao
[量化图形 ] [已完结]Gaussview3如何改变原子颜色？ (金币≥200)(2/44) yhxue 2011-08-06 2011-12-31 21:21:25 by yhxue
[量化图形 ] 如何由CIF得到单个分子的结构坐标，并导入Gaussian view (8/5314) zhficcas 2011-06-01 2011-12-31 19:58:10 by rainywrn
[量化图形 ] [已完结]打开cif格式的软件    ( 1 2 ) (14/3416) yxk8712 2011-07-17 2011-12-31 19:54:55 by rainywrn
[Linux应 ] torque的几点疑问 (3/1490) suntao1982 2011-10-21 2011-12-31 11:29:23 by sureserver
[Gaussian] [已完结]电荷分布怎么算啊？ (2/3834) 追风de老头子 2011-12-31 2011-12-31 10:30:12 by 小白如水
[Linux应 ] [已完结]win7 专业版 64位 装linux双系统 (7/2540) gemma84 2011-11-15 2011-12-31 01:41:47 by nyzhaoyin
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