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[热点] 推荐一本书 zxl1021 2026-01-19 刚刚
[Gaussian] [已完结]opt时能量震荡怎么解决 (7/1275) nyzhaoyin 2012-01-19 2012-01-20 11:21:32 by nyzhaoyin
[Gaussian] [已完结]PCM计算，得不到与文献类似的值 (3/911) Roseshu 2012-01-13 2012-01-18 22:00:05 by Illusionist
[Gaussian] [已完结]5S4P3D基组输入求教 (2/283) 172304 2012-01-15 2012-01-18 20:25:33 by nyzhaoyin
[Gaussian] [已完结]H-H距离多近算是排斥，各位请教一下啊 (6/921) zhangji3013 2012-01-16 2012-01-18 16:49:05 by zhangji3013
[Gaussian] [已完结]气态结构的溶剂化，还是溶剂模型中优化？ (3/1688) zhangji3013 2012-01-17 2012-01-18 11:56:45 by jyzhao1981
[Gaussian] [已完结]催化剂是否一定能降低反应的活化能？ (9/2031) xiaowandouer 2012-01-15 2012-01-17 17:06:33 by xiaowandouer
[Gaussian] [已完结]求助含Cu体系过渡态能量比较-急 (0/300) zhuangshl 2012-01-10 2012-01-16 21:47:38 by zhuangshl
[Gaussian] [已完结]如何判断分子Electron-Deficient or Electron-rich? (6/1542) tandz 2012-01-12 2012-01-16 20:09:54 by tandz
[Gaussian] [已完结]结构优化过程中的一个小问题 (7/1648) 泽润东方 2011-12-30 2012-01-16 18:54:53 by 泽润东方
[Gaussian] [已完结]求助guassian结果分析---计算出错 (5/1345) a051314106 2012-01-15 2012-01-16 10:40:26 by a051314106
[Gaussian] [已完结]DFT Scan之后使用MP2计算能量，如何建立批量输入文件？ (6/1991) ChemiAndy 2011-12-29 2012-01-16 10:30:20 by ChemiAndy
[其他] [已完结]DFT-D3 (3/1353) lion0528 2012-01-15 2012-01-15 21:59:11 by lion0528
[NBO/AIM] [已完结]求助NBO计算时出错 (3/1445) chaowen1314 2012-01-14 2012-01-15 17:14:36 by chshengyao
[Gaussian] [已完结]计算出错 guassian 优化 (1/781) a051314106 2012-01-15 2012-01-15 11:04:42 by 小白如水
[Linux应 ] [已完结]模糊的重定向 problems (3/2146) 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 ) (17/2123) 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？ (1/630) 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？ (1/1743) alixy2 2012-01-12 2012-01-12 11:13:40 by jyzhao1981
[Gaussian] [已完结]构型优化求助 (2/488) 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 (3/928) nwwolfchj 2012-01-09 2012-01-12 02:59:39 by nwwolfchj
[Gaussian] [已完结]自旋多重度的选择 (7/1913) 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 (3/779) 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． (2/462) 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 (3/1638) 可米kemi 2011-12-31 2012-01-11 22:33:52 by 可米kemi
[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 ) (12/2105) 牧风888 2012-01-10 2012-01-11 09:59:30 by kjsun
[Gaussian] [已完结]坐标被优化没了。。。l202错误 (1/436) 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 (3/982) 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 (7/1605) 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 (3/1041) athinpig 2012-01-06 2012-01-10 12:08:18 by lxying
[Gaussian] [已完结]irc计算中断 (7/2207) ldzh0531 2011-12-27 2012-01-10 10:06:02 by ter20
[Gaussian] [已完结]100金币找过渡态 (2/302) 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 (9/1285) 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 (1/276) 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 ) (11/1699) 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 (0/299) 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 (3/713) 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 ) (19/1243) onlyyou2002 2012-01-06 2012-01-08 23:10:17 by onlyyou2002
[Gaussian] [已完结]RB3LYP 和 UB3LYP (2/1890) luojin7653 2012-01-08 2012-01-08 22:44:43 by beefly
[Gaussian] [已完结]scan 出错 (1/312) G03W 2012-01-07 2012-01-08 09:38:14 by G03W
[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？ (1/346) carlwang8866 2012-01-06 2012-01-07 15:04:14 by carlwang8866
[Gaussian] [已完结]请教一个分子优化的问题 四个判据 (7/1738) 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。 (1/459) 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
[量化新手 ] [已完结]量子化学和量子力学有什么区别？ (4/3084) 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 (3/636) 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 (2/789) rosering 2012-01-05 2012-01-05 21:11:11 by rosering
[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？ (4/2046) loovfnd 2012-01-04 2012-01-05 11:05:13 by quantumor
[Gaussian] [已完结]有关opt+freq+bsse校正输出文件的意思 (评阅+15) (3/1449) hlq3175 2011-12-28 2012-01-05 10:29:15 by chaowen1314
[Gaussian] [已完结]求助频率校正因子 (1/249) 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） (3/2195) Illusionist 2012-01-04 2012-01-05 08:30:21 by Illusionist
[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] [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 (8/2310) 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 (5/1404) nyzhaoyin 2012-01-04 2012-01-04 16:37:26 by nyzhaoyin
[Gaussian] [已完结]电子亲和能计算的相关问题 (1/380) 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 (3/468) x7511413 2012-01-03 2012-01-04 13:06:21 by 雨晨田木
[Gaussian] [已完结]Restart出现错误 (3/1165) 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 (5/825) janet466158 2012-01-02 2012-01-04 10:53:06 by janet466158
[Gaussian] [已完结][关贴]掺杂原子优化后报错 (0/424) 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 (0/202) 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， (2/235) 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？ (2/424) 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 (0/222) wyhzj1987 2012-01-03 2012-01-03 14:11:51 by wyhzj1987
[Gaussian] [已完结]关于高斯关键词freqmem (0/550) 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？ (5/3105) LinaInverse 2012-01-02 2012-01-03 12:02:23 by LinaInverse
[Gaussian] [已完结]求问这个赝势！！！ (0/162) nyzhaoyin 2012-01-03 2012-01-03 11:33:28 by nyzhaoyin
[量化新手 ] [已完结]多原子分子电子光谱 (2/371) 云罗 2012-01-01 2012-01-03 09:57:00 by lee-town
[Gaussian] [已完结]吸收光谱模拟 (0/361) 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 (0/556) 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 (0/404) 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？ (0/412) 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 (0/255) wzc2007.co 2012-01-02 2012-01-02 09:42:35 by wzc2007.co
[Multiwfn] [已完结]关于差分密度研究电荷转移中的坐标问题 (3/1101) 172304 2012-01-01 2012-01-02 00:33:55 by sobereva
[Gaussian] [已完结]LDA+U 电子态密度 (1/473) 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] [已完结]计算集群里什么命令查看所有计算机呢？？？ (5/976) beyondjun 2011-10-13 2012-01-01 13:27:24 by coolrainbow
[Gaussian] [已完结]cooks kinetic method (0/91) takeeasy123 2012-01-01 2012-01-01 12:50:10 by takeeasy123
[Gaussian] [已完结]QST3过渡态计算报错2070，请大家帮忙分析    ( 1 2 ) (10/2871) 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 ] [已完结]打开cif格式的软件    ( 1 2 ) (14/2924) yxk8712 2011-07-17 2011-12-31 19:54:55 by rainywrn
[Gaussian] [已完结]电荷分布怎么算啊？ (2/3667) 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 (7/2107) gemma84 2011-11-15 2011-12-31 01:41:47 by nyzhaoyin
[Gaussian] [已完结]PBC计算 (3/1696) Roseshu 2011-12-29 2011-12-30 22:38:34 by beefly
[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 (2/335) Lau_Yuen 2011-12-30 2011-12-30 20:40:19 by Lau_Yuen
[Gaussian] [已完结]高斯求助 (0/164) jwell 2011-12-30 2011-12-30 16:03:18 by jwell
[Gaussian] [已完结]thermochemistry数据 (6/714) 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 (3/365) cuilan 2011-12-29 2011-12-30 11:52:48 by zhangmt
[Molpro/ ] [已完结]molpro 结构优化CCSD不收敛，求指教 (4/2386) young1216 2011-12-28 2011-12-30 11:11:25 by young1216
[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 (5/1203) 可米kemi 2011-12-25 2011-12-29 16:18:51 by 可米kemi
[Gaussian] [已完结]带电体系优化请教 (3/1291) wyhzj1987 2011-12-27 2011-12-29 10:42:26 by wyhzj1987
[Gaussian] [已完结]QST2找到的过渡态，做出的IRC却不指向反应物，请问该怎么调节 (4/1331) takeeasy123 2011-12-27 2011-12-29 09:39:12 by takeeasy123
[量化图形 ] [已完结]GaussSum出错 (2/440) ter20 2011-12-28 2011-12-29 09:32:32 by ter20
[Gaussian] [已完结]请问gjf文档中设置运算核数的命令是什么？ (5/793) bbc123321 2011-12-28 2011-12-29 09:23:53 by zhou2009
[Gaussian] [已完结]对于高斯运算。频率和核心数一样的情况下，6核心cpu好还是8核心的？还是都一样。 (4/1529) Illusionist 2011-12-08 2011-12-29 09:12:22 by 风间的记忆
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