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[热点] 青椒八年已不青，大家都被折磨成啥样了？ 879310504 2026-01-26 刚刚
[其他] 德国应化的一篇社论：Theoretical Chemistry—Quo Vadis？ (23/1014) 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？ (4/1319) 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 (1/439) 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 (3/991) 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 (7/1615) 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 (3/1060) athinpig 2012-01-06 2012-01-10 12:08:18 by lxying
[Gaussian] [已完结]irc计算中断 (7/2229) ldzh0531 2011-12-27 2012-01-10 10:06:02 by ter20
[Gaussian] [已完结]100金币找过渡态 (2/306) 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 (9/1306) 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 (1/279) 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 ) (11/1750) 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 (0/302) 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 (3/718) 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 ) (19/1268) onlyyou2002 2012-01-06 2012-01-08 23:10:17 by onlyyou2002
[Gaussian] [已完结]RB3LYP 和 UB3LYP (2/1895) luojin7653 2012-01-08 2012-01-08 22:44:43 by beefly
[其他] 【求助】结构化学题求助 (5/1160) 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 (1/443) ZJboy 2012-01-07 2012-01-08 13:18:46 by xwy1027
[Gaussian] [已完结]scan 出错 (1/315) G03W 2012-01-07 2012-01-08 09:38:14 by G03W
[Gaussian] Gaussian09 的一个TDDFT的bug (3/791) 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？ (1/349) 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 (6/1815) 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 (7/1746) 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。 (1/462) 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 (0/455) vigaryang 2012-01-06 2012-01-06 15:52:30 by vigaryang
[其他] 大家看这两片文章 (6/932) nyzhaoyin 2012-01-04 2012-01-06 10:04:53 by fangyongxinxi
[Linux应 ] OpenSUSE 11.4总提示kdeinit无法 (2/488) 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 ) (10/1917) suosuosky 2010-11-22 2012-01-06 08:49:52 by suosuosky
[Gaussian] 挖个homo－lumo的老坑 (2/622) 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？ (4/3103) 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 (3/642) 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 (1/877) 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 (2/795) 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 ) (112/7761) 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 ) (21/3994) 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？ (10/1098) 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？ (4/2054) 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 (3/744) 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) (3/1451) hlq3175 2011-12-28 2012-01-05 10:29:15 by chaowen1314
[Gaussian] [已完结]求助频率校正因子 (1/253) 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） (3/2209) 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) (58/2921) yjcmwgk 2012-01-03 2012-01-04 22:35:51 by tiechong
[Gaussian] [已完结]dimer 过渡态求助 (1/577) 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 ) (19/1606) 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 (5/880) 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 (8/2314) 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 (5/1430) 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) (2/803) 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 (1/383) 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 (3/474) x7511413 2012-01-03 2012-01-04 13:06:21 by 雨晨田木
[Gaussian] [已完结]Restart出现错误 (3/1169) 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 (5/833) 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 (12/909) 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 (0/426) 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 (0/205) 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， (2/239) 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？ (2/428) 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！ (0/1321) zgykdxzy2006 2012-01-03 2012-01-03 15:56:02 by zgykdxzy2006
[Gaussian] [已完结]关于过渡态问题 (0/225) wyhzj1987 2012-01-03 2012-01-03 14:11:51 by wyhzj1987
[Gaussian] [已完结]关于高斯关键词freqmem (0/553) 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？ (5/3125) LinaInverse 2012-01-02 2012-01-03 12:02:23 by LinaInverse
[Gaussian] [已完结]求问这个赝势！！！ (0/164) 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 (22/3647) 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 ) (12/2560) 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 (2/373) 云罗 2012-01-01 2012-01-03 09:57:00 by lee-town
[Gaussian] [已完结]吸收光谱模拟 (0/364) 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 (0/558) 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 (0/405) 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？ (0/414) 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 (0/260) 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) (27/2051) 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 (3/1103) 172304 2012-01-01 2012-01-02 00:33:55 by sobereva
[Gaussian] [已完结]LDA+U 电子态密度 (1/475) 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 (0/601) 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 (5/925) 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？？？ (5/993) beyondjun 2011-10-13 2012-01-01 13:27:24 by coolrainbow
[Gaussian] [已完结]cooks kinetic method (0/93) 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 (2/418) 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) (3/1712) sureserver 2011-12-31 2012-01-01 11:41:30 by sureserver
[Gaussian] 这算东西还是linux好阿 (7/667) 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 ) (10/2895) 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 (8/4739) 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 ) (14/2949) yxk8712 2011-07-17 2011-12-31 19:54:55 by rainywrn
[Linux应 ] torque的几点疑问 (3/972) suntao1982 2011-10-21 2011-12-31 11:29:23 by sureserver
[Gaussian] [已完结]电荷分布怎么算啊？ (2/3673) 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 (7/2123) gemma84 2011-11-15 2011-12-31 01:41:47 by nyzhaoyin
[Gaussian] [已完结]PBC计算 (3/1707) Roseshu 2011-12-29 2011-12-30 22:38:34 by beefly
[量化图形 ] molekel4.3的使用 (1/945) 李东奇 2011-12-28 2011-12-30 22:17:15 by lsc84
[量化新手 ] [已完结][关贴]求关于核与电子自旋耦合及SER相关的文章，谢谢！ (0/202) bchen 2011-12-26 2011-12-30 21:56:54 by bchen
[Gaussian] [已完结]link701 怎么解决 (2/340) Lau_Yuen 2011-12-30 2011-12-30 20:40:19 by Lau_Yuen
[Gaussian] [已完结]高斯求助 (0/166) jwell 2011-12-30 2011-12-30 16:03:18 by jwell
[Gaussian] [已完结]thermochemistry数据 (6/738) ryxiao 2011-12-30 2011-12-30 13:08:44 by zhangmt
[量化新手 ] [已完结]量子化学的发展 (3/366) cuilan 2011-12-29 2011-12-30 11:52:48 by zhangmt
[其他] 我们离造假只有一步之遥 (15/1549) 雨晨田木 2011-12-28 2011-12-30 11:16:42 by gmy1990
[Molpro/ ] [已完结]molpro 结构优化CCSD不收敛，求指教 (4/2395) young1216 2011-12-28 2011-12-30 11:11:25 by young1216
[其他] 小女子求大家帮我查查2个杂志是不是收录在SCI (6/1090) yatasoft 2011-10-13 2011-12-30 09:47:36 by hxb0917
[其他] 【求助】求答案 (5/1110) babylee0906 2011-01-04 2011-12-29 20:50:35 by lbing9002
[Gaussian] [已完结]求助g03e01-em64t.tar.gz软件一个。 (4/834) lyc2007 2011-12-29 2011-12-29 19:54:30 by lyc2007
[Gaussian] [已完结]频率与结构能量最低点的关系 (5/1209) 可米kemi 2011-12-25 2011-12-29 16:18:51 by 可米kemi
[量化图形 ] HOMO轨道图 (1/718) 568268772 2011-12-29 2011-12-29 14:38:26 by zhou2009
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