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[热点] JMPT 期刊投稿流程 JOJO路 2025-12-15 刚刚
[Gaussian] 【讨论】Aug-cc-pVTZ-PP基组的用法 (4/3415) dukelr 2010-06-17 2010-06-18 10:05:22 by qzhaosdu
[Gaussian] 【讨论】自由水如何处理? (0/196) agou8888 2010-06-17 2010-06-17 22:02:20 by agou8888
[Gaussian] 【求助】在linux下安装高斯的问题 (8/1819) vallen 2009-10-02 2010-06-17 20:38:54 by zhangmt
[Gaussian] 【求助】求问一下高斯势能面扫描716错误 (0/523) NUPT 2010-06-17 2010-06-17 19:11:23 by NUPT
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的partial charge distribution图?谢谢! (1/654) ZhangXH 2010-06-16 2010-06-17 17:21:07 by libaozhen
[量化新手 ] 【求助】正确的初始结构是如何建立的? (3/619) Hansongtao 2010-06-16 2010-06-17 16:58:16 by yyx19840628
[Gaussian] 【求助】哪位大侠投过 JCC 的期刊啊,帮忙给个主页的链接吧,多谢! (8/5112) 子橙 2010-06-08 2010-06-17 15:16:31 by 子橙
[Molpro/ ] 【求助】关于Molpro的计算结果 (3/1044) hairan 2010-06-15 2010-06-17 14:18:19 by chrinide
[Turbomo ] [关贴]【求助】turbomole并行的问题    ( 1 2 ) (10/1923) sikasun 2010-04-16 2010-06-17 14:17:01 by pwzhou
[量化图形 ] 【求助】Gaussview可以直接导入Chem3D保存的Gauss/Gif文件吗? (7/5608) gucz_xj 2010-06-15 2010-06-17 02:26:26 by gucz_xj
[Gaussian] 【求助】BSSE计算出错 (0/419) S07111072 2010-06-16 2010-06-16 15:35:25 by S07111072
[Gaussian] 【讨论】各位虫子们的高斯都是在windows 还是在linux下运行的 (9/2176) tiechong 2009-09-07 2010-06-16 15:23:13 by 王中学
[Gaussian] 【求助】软件问题 (4/458) hedan1215 2010-06-15 2010-06-16 14:38:28 by yyx19840628
[Gaussian] 【求助】L9999报错 (7/1875) Hansongtao 2010-06-15 2010-06-16 14:22:24 by yjcmwgk
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的局部电荷分布图? (0/975) ZhangXH 2010-06-16 2010-06-16 13:34:27 by libaozhen
[Gaussian] 【求助】Gaussian计算求助,价值帖赠送金币    ( 1 2 ) (12/1845) lyy880530 2010-06-09 2010-06-16 09:17:08 by yufengjiayou
[Gaussian] 【求助】L1报错 (4/866) Hansongtao 2010-06-15 2010-06-16 08:49:55 by Hansongtao
[Gaussian] 【求助】单点能计算结果中的SCF的单位是Hartree吗? (3/697) Hansongtao 2010-06-14 2010-06-15 23:03:07 by 奔鲨
[Gaussian] 【求助】FRE 和OPT FRE计算结果 (5/706) jhliyi 2010-06-15 2010-06-15 15:50:42 by jhliyi
[Gaussian] 【求助】BSSE计算时出现这样的提示该如何解决? (2/404) gnli 2010-06-14 2010-06-15 14:05:56 by hzfish
[Gaussian] 【求助】HOMU-LUMO 能隙的问题 (1/1064) zhaideming 2010-06-15 2010-06-15 13:06:11 by yjcmwgk
[量化图形 ] 【求助】怎么用GV建晶体结构算它的声子谱 (0/261) 哥是传说 2010-06-15 2010-06-15 11:05:48 by 哥是传说
[Gaussian] 【求助】求计算葡萄糖OH、CH键能的方法 (0/709) Hansongtao 2010-06-15 2010-06-15 10:41:41 by Hansongtao
[Gaussian] 【求助】关于Ground electronic state的SG的正负判断 (2/585) csfn 2010-06-14 2010-06-14 23:18:23 by beefly
[Gaussian] 【求助】优化后将断开的键连上,是否影响优化结果(在Gaussian view中) (4/1049) Hansongtao 2010-06-14 2010-06-14 22:22:38 by hlma_ustc
[Gaussian] [关贴]【求助】寻找过渡态的问题 (8/1269) lucky560 2010-06-10 2010-06-14 14:59:25 by piaoxue001
[量化新手 ] 【求助】反应物优化出错 (4/686) hedan1215 2010-06-13 2010-06-14 13:14:16 by viger87
[量化新手 ] 【求助】程序停在L103 (1/484) hedan1215 2010-06-14 2010-06-14 11:28:20 by yjcmwgk
[Gaussian] 【求助】CI coefficient expansion (1/365) xiaogang06 2010-06-13 2010-06-13 22:29:18 by lihb734
[Gaussian] 【求助】IRC计算问题 (1/472) liujodan 2010-06-12 2010-06-12 22:49:24 by erylingjet
[Gaussian] 【求助】mulliken轨道分析和nbo轨道分析有什么区别? (0/778) domilar 2010-06-12 2010-06-12 17:52:12 by domilar
[Gaussian] 【求助】请问如何用高斯计算原子A上的homo lumo分量大小和电子云密度分量 (2/1372) wdali 2010-06-07 2010-06-12 15:44:14 by domilar
[Gaussian] 【求助】分子A和B的opt+freq结果不同 (2/906) liuxianlv 2010-06-11 2010-06-12 13:17:52 by qzhaosdu
[Gaussian] 【求助】基态和激发态的 MILLIKEN 原子电荷 (0/269) sunhaitao 2010-06-12 2010-06-12 11:20:04 by sunhaitao
[Gaussian] 【求助】HOMO -LUMO 基态-激发态 (4/3617) sunhaitao 2010-06-11 2010-06-12 11:19:07 by sunhaitao
[Gaussian] 【讨论】IRC计算 (2/339) 270948882 2010-06-11 2010-06-12 10:51:26 by 250260882
[Gaussian] 【讨论】IRC (3/676) hedan1215 2010-06-11 2010-06-11 21:20:32 by 20902006
[Gaussian] 【求助】分子中各原子的电负性模拟 (3/634) 我思固我在 2010-06-10 2010-06-11 20:19:18 by coolrainbow
[量化新手 ] 【求助】过渡态能量 (4/585) wdsy158 2010-05-24 2010-06-11 19:56:24 by jghe
[Gaussian] 【求助】请问MP2方法是不是属于有限场方法的一种呢 (1/815) lmxue 2010-06-11 2010-06-11 19:54:52 by jghe
[Gaussian] 【求助】对称分子如何完美构建    ( 1 2 ) (13/1891) penta8165 2010-06-10 2010-06-11 18:44:56 by penta8165
[量化新手 ] 【求助】求图解量子化学书 (1/376) zongwww 2010-06-11 2010-06-11 15:02:23 by 467266420
[Gaussian] 【求助】高斯计算高对称性分子轨道有问号    ( 1 2 ) (11/1982) dreamyeye 2010-06-08 2010-06-11 13:17:01 by ggq0216
[Gaussian] 【求助】优化基本问题 (6/555) hedan1215 2010-06-08 2010-06-11 11:45:57 by xiafuting
[Gaussian] 【求助】频率计算输出文件中何处是零点振动能? (1/828) Hansongtao 2010-06-11 2010-06-11 11:39:17 by xiafuting
[SAPT/AO ] 【其他】关于sapt2008安装的问题 (4/896) piaoma 2009-12-18 2010-06-11 09:27:29 by coolrainbow
[Gaussian] 【求助】linux系统下的操作 (4/732) sunlong650 2010-06-10 2010-06-10 23:29:51 by zhangmt
[量化新手 ] 【求助】伽马射线源 (1/577) xiaojack 2010-06-10 2010-06-10 22:12:05 by sigmax
[Gaussian] 【求助】请教:三线态卡宾计算用什么方法比较好? (2/1041) qzhaosdu 2010-06-09 2010-06-10 21:11:35 by 467266420
[Gaussian] 【经验】QM/MM的一个源码,有兴趣的可以研究一下 (1/381) hakuna 2010-06-10 2010-06-10 19:21:06 by Roseshu
[Gaussian] 【求助】LUMO上有一个成键轨道说明什么? (0/365) vallen 2010-06-10 2010-06-10 18:59:05 by vallen
[NBO/AIM] 【求助】大家帮忙看看这个分子,NBO分析出来的有点问题。 (0/296) qzhaosdu 2010-06-10 2010-06-10 15:53:28 by qzhaosdu
[ChemOff ] 【求助】求助,以下物质的结合能是多少? (1/756) eclab-sxx 2010-06-08 2010-06-10 08:49:14 by eclab-sxx
[Gaussian] 【求助】关于IRC的能量问题    ( 1 2 ) (13/1730) qufushifan 2010-05-18 2010-06-10 07:14:25 by zhangmt
[Gaussian] 【求助】gaussion怎么写卡宾的能量运算程序? (8/1174) holysong 2009-12-07 2010-06-09 19:41:23 by qzhaosdu
[量化图形 ] 【求助】谁有关于分子振动模式描述课件啊 (0/308) haibo66878779 2010-06-09 2010-06-09 18:04:02 by haibo66878779
[Gaussian] 【求助】如何计算还原电势 (0/987) qwerasdf2783 2010-06-09 2010-06-09 16:40:20 by qwerasdf2783
[其他] 【求助】有人用过AOmix软件没有 (0/466) Roseshu 2009-03-18 2010-06-09 16:07:36 by Roseshu
[关贴]【求助】急寻SAPT2006安装使用说明书 (1/335) tsqlin 2008-11-15 2010-06-09 16:01:36 by hzw2008
[Gaussian] 【求助】推荐几个用高斯做电池方面的牛人 (0/214) 3867826 2010-06-09 2010-06-09 15:55:33 by 3867826
[Gaussian] 【讨论】【讨论】理论对实际体系的反映?? (评阅+1) (1/261) coolrainbow 2010-06-09 2010-06-09 14:56:22 by 467266420
[其他] 【牛人写牛文】一篇措辞异常强硬的JPCB    ( 1 2 ) (19/2135) yjcmwgk 2010-06-05 2010-06-09 14:25:42 by cathy-zhang7777
[HyperCh ] 【讨论】如何提高计算速度 (0/483) zmshen 2010-06-09 2010-06-09 14:21:55 by zmshen
[Gaussian] 【求助】生成三线态卡宾的过渡态的自旋多重度的设置 (3/1378) auybv 2010-06-06 2010-06-09 13:36:56 by qzhaosdu
[Gaussian] 【求助】怎样评价相互作用能 (2/258) 焱烈8128 2010-06-08 2010-06-09 12:41:46 by cathy-zhang7777
[量化新手 ] 【求助】请问想计算分子间作用力用那个软件 (4/1834) llong 2010-06-08 2010-06-09 12:20:13 by llong
[Gaussian] 【求助】【求助】高斯问题 (7/1287) jujiao201060 2010-06-04 2010-06-09 11:16:12 by jujiao201060
[Gaussian] 【求助】b3lyp/6-31g*优化时无错误提示中断    ( 1 2 ) (10/1669) 越走越远 2010-06-08 2010-06-09 10:04:39 by 越走越远
[Gaussian] 【求助】结合能的计算问题 (0/995) eclab-sxx 2010-06-08 2010-06-08 22:34:24 by eclab-sxx
[量化新手 ] 【分享】【书籍】量子化学 唐敖庆    ( 1 2 3 ) (+6) (评阅+2) (29/2566) 30599910 2009-11-25 2010-06-08 22:23:24 by 盈盈一水间
[Gaussian] 【求助】有关TaNb的文献两篇 (0/162) 长乐未央 2010-06-08 2010-06-08 21:31:37 by 长乐未央
[Gaussian] 【绘图】有关TaNb的文献两篇 (0/100) 长乐未央 2010-06-08 2010-06-08 21:29:43 by 长乐未央
[量化新手 ] [关贴]【求助】CASINO计算过程中如何暂停 (1/392) jxx0108 2010-06-02 2010-06-08 15:15:28 by zhangjuan84
[Gaussian] 【求助】关于金属卟啉的结构优化 (7/2009) caozf 2010-06-08 2010-06-08 14:48:50 by yjcmwgk
[Gaussian] 【求助】关于键能查找问题 (1/219) tangbaowei 2010-06-05 2010-06-08 12:19:22 by 250260882
[Gaussian] 【求助】优化激发态多重度的设置 (5/930) cjhztt 2010-06-07 2010-06-08 10:54:14 by qwerasdf2783
[Gaussian] 【讨论】深问:原子轨道对分子轨道的贡献,函数如何如何归属到原子轨道里? (+1) (3/2017) Miracle922 2010-06-07 2010-06-08 10:36:08 by Miracle922
[Gaussian] 【求助】frontier molecular orbital (1/722) huixia2010 2010-06-08 2010-06-08 10:07:48 by lihb734
[Gaussian] [关贴]【求助】cygwin中安装了G03 (4/533) lj2425lj 2010-06-07 2010-06-08 07:59:49 by heyo_123
[Gaussian] 【求助】LANL2TZ(f),def2-QZVP (3/1394) 焱烈8128 2010-06-05 2010-06-08 04:13:04 by recoli
[Gaussian] 【求助】小分子用DFT能算,大分子用AM1也能算,但换DFT就会出错    ( 1 2 ) (12/1607) liuxianlv 2010-06-04 2010-06-08 00:17:16 by liuxianlv
[其他] 【求助】如何使用计算机模拟有机化学反应机理 (5/1772) lyr870608 2010-06-06 2010-06-07 23:46:49 by zhengpc3505
[Gaussian] 【求助】请教一个关于相对论的问题 (5/1000) exabyss916 2010-06-07 2010-06-07 22:58:56 by 043114076
[Gaussian] 【求助】优化频率计算时的频率开始是负的怎么解释 (6/1574) 15200505003 2010-06-04 2010-06-07 20:04:40 by 鱼妃
[Gaussian] 【求助】BSSE请教 (4/859) mengfc 2010-06-07 2010-06-07 17:36:08 by sobereva
[其他] 【求助】几个小问题! (0/223) 3867826 2010-06-07 2010-06-07 16:38:23 by 3867826
[Gaussian] 【求助】怎样读gaussian输出文件 (5/1149) 314202528 2010-06-05 2010-06-07 09:35:04 by zhangmt
[ADF/Dal ] 【求助】ADF for windows 版 (5/1011) dongdong3881 2009-06-18 2010-06-07 09:34:46 by fzx2008
[Gaussian] [关贴]【求助完毕】Gaussian在做过渡态优化和频率分析的时候,可以设置温度和压力吗? (3/614) lxmn 2010-06-04 2010-06-07 09:30:13 by zhangmt
[Gaussian] 【讨论】有何不同? (3/456) abbott 2010-03-20 2010-06-07 09:09:00 by 250260882
[NBO/AIM] 【求助】关于用NBO分析 (5/940) caozf 2010-05-28 2010-06-07 08:59:26 by 250260882
[Gaussian] 【求助】UNIX下上交作业的问题    ( 1 2 ) (10/971) mengxiang9251 2009-12-17 2010-06-07 08:56:16 by 250260882
[Gaussian] 【求助】求助! (7/656) henuhaog 2010-06-03 2010-06-06 22:11:17 by liuxianlv
[NBO/AIM] 【求助】AIM2000 Hbcp (2/462) zhangnina626 2010-06-06 2010-06-06 22:04:40 by zhangnina626
[其他] 【求助】有关服务器租用或者借用的事情    ( 1 2 ) (15/1727) shuo2008 2010-06-04 2010-06-06 21:58:31 by shuo2008
[Gaussian] 【求助】请教大家一个对称性的问题 (1/244) qzhaosdu 2010-06-06 2010-06-06 14:59:37 by hairan
[量化新手 ] 【求助】轨道组成 (7/1349) 15200505003 2010-04-16 2010-06-06 11:00:05 by 15200505003
[Gaussian] 【讨论】(吉布斯自由能求取)pKa预测 (1/1193) 我思固我在 2010-06-05 2010-06-05 21:49:22 by 我思固我在
[其他] 【讨论】穿越时空 (6/770) lil33931687 2010-06-05 2010-06-05 19:44:10 by axiu3961
[Gaussian] 【求助】高斯计算的分子轨道怎么看啊 (3/607) haibo66878779 2010-06-03 2010-06-05 19:21:16 by sunlong650
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