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[热点] 为什么nbs上溴 没有产物点出现呢 棉花糖骆驼 2026-01-29 刚刚
[Gaussian] 【求助】求助 (0/364) hellogod 2010-05-17 2010-05-17 10:18:35 by hellogod
[Gaussian] 【求助】Gaussian计算报错 (6/1056) zhoujinwen 2010-05-15 2010-05-17 08:53:11 by 王中学
[Gaussian] 【求助】gaussian中的能量问题 (3/509) 314202528 2010-05-15 2010-05-17 07:19:26 by yyx19840628
[HyperCh ] 【讨论】hyperchem 如何计算催化过程？ (3/491) zmshen 2010-05-14 2010-05-16 22:46:36 by kingwellnj
[Gaussian] 【求助】在gaussian中关于Gen的使用 (1/393) lb1586551 2010-05-16 2010-05-16 18:33:43 by lb1586551
[Gaussian] 【求助】势能面扫描 (6/651) kekexiliwolf 2010-05-14 2010-05-16 17:58:51 by qzhaosdu
[Gaussian] 【求助】G09能否用dft计算旋轨耦合 (5/1230) zsy-dlut 2010-05-13 2010-05-16 09:57:06 by forestwolf9291
[Gaussian] 【求助】如何用GaussianView图示稳定构象的振动频率 (2/358) yeziwon 2010-05-15 2010-05-16 08:57:07 by yeziwon
[Gaussian] 【求助】红外光谱会随温度、压强的变化而变化吗 (1/307) bingyu8011 2010-05-14 2010-05-15 21:48:50 by yytsnake
[HyperCh ] 【求助】hyperchem 中怎么把分子结构优化以及变成PDB格式 (1/702) ln_026 2010-05-14 2010-05-15 21:45:46 by yytsnake
[Gaussian] 【求助】找过渡态出错 (0/122) 314202528 2010-05-15 2010-05-15 21:34:17 by 314202528
[量化新手 ] 【求助】量子力学计算方法和从头算计算方法区别和联系？ (1/844) yangheng8052 2010-05-15 2010-05-15 10:33:11 by bay__gulf
[量化图形 ] 【求助】软件构模问题 (3/743) lmzhao 2010-05-12 2010-05-15 10:14:49 by lmzhao
[Gaussian] 【讨论】大家计算重元素的性质时有没有考虑相对论效应呢？ (7/2322) 时光匆匆 2009-07-22 2010-05-15 10:00:02 by 天空空
[Gaussian] 【求助】【求助】优化701错误，请求大家帮忙 (8/1755) YYTDD1124 2009-05-22 2010-05-15 09:09:15 by 小鱼儿1703
[Gaussian] 【求助】请教大家优化结构时双Zeta基组和三Zeta基组会产生质的差别吗？ (2/690) qzhaosdu 2010-05-14 2010-05-15 08:54:21 by 3867826
[量化新手 ] 【求助】自旋量子数 (1/686) chemfox08 2010-05-14 2010-05-15 08:40:17 by gaoxiaoli
[其他] 【紧急求助】那位兄弟姐妹有投过 J. Chem. Phys. 的    ( 1 2 3 ) (21/1420) 天空空 2010-05-14 2010-05-14 21:52:54 by dewpoint
[其他] 【其他】程序软件版活动“你帮我助，共同提高”，欢迎大家参与    ( 1 2 ) (12/807) wangen994 2010-04-01 2010-05-14 17:58:42 by fxchao
[Gaussian] 【求助】请问Dyson轨道是什么，用高斯计算在哪儿可以读出来 (7/1117) kekemi_1127 2010-05-12 2010-05-14 15:21:57 by kekemi_1127
[量化新手 ] 【求助】quasispherical structure这在中文中式什么意思？ (2/595) liuxy861120 2010-03-28 2010-05-14 13:19:57 by liuxy861120
[NBO/AIM] 【求助】有人在高斯上算过核磁位移吗？NBO算法算电荷用HF/6-311++g** 会不会过时了？ (1/662) happyly3882 2010-05-13 2010-05-14 10:13:44 by Jasminer
[Gaussian] 【求助】优化结果的精度问题 (4/364) 569480531 2010-05-13 2010-05-14 09:13:49 by 569480531
[量化新手 ] 【求助】吸收光谱振子强度 (2/746) zzl7337 2010-05-13 2010-05-13 21:37:32 by ggdh
[Gaussian] 【求助】反应物和产物颠倒了 (8/857) 569480531 2010-05-11 2010-05-13 16:05:31 by 569480531
[Gaussian] 【求助】如何用guess=read调出以前算过的chk文件 (2/2780) waterlily1715 2010-05-13 2010-05-13 15:58:25 by 569480531
[Gaussian] 【求助】gaussian 错误求助(完结) (3/607) 11shishui 2010-05-11 2010-05-13 11:53:29 by sunhaitao
[Gaussian] 【求助】l601 (1/333) 小鱼儿1703 2010-05-13 2010-05-13 11:21:12 by shankemylove
[Gaussian] 【求助】L502 错误…… (4/1826) 小鱼儿1703 2010-05-12 2010-05-13 09:43:37 by 小鱼儿1703
[Gaussian] 【求助】ADF2008的COSMO-RS能利用Gaussian03 计算的cosmo文件吗？ (0/449) googo66 2010-05-13 2010-05-13 09:21:22 by googo66
[Gaussian] 【求助】大家帮我看一下，这个图纵坐标bending-energy 怎么得来的？ (0/457) LuPeng5366 2010-05-12 2010-05-12 23:41:18 by LuPeng5366
[Gaussian] 【求助】用高斯03计算的结构中包含碘负离子，用什么基组计算得到的结果最准确呢？ (9/3400) happyly3882 2010-04-29 2010-05-12 22:56:56 by yongleli
[Gaussian] 【求助】质子化环丙烷酮结构优化结果总是开环了，该怎么办 (3/811) platinhom 2010-05-06 2010-05-12 21:26:17 by alexander8108
[Gaussian] 【求助】关于势能扫描错误 (4/663) shinee 2010-05-12 2010-05-12 20:47:00 by shinee
[Gaussian] 【求助】应用 (1/227) 1983liuhb 2010-05-12 2010-05-12 19:03:00 by sunhaitao
[Gaussian] 【求助】关于gaussianzho中的SMD模式? (1/668) hngs 2010-05-12 2010-05-12 18:12:11 by lihb734
[Gaussian] 【求助】请教gaussian计算光谱问题 (1/380) bingyu8011 2010-05-12 2010-05-12 17:29:49 by kekexiliwolf
[Gaussian] 【求助】为什么改变温度和压强后红外光谱无变化 (2/262) bingyu8011 2010-05-12 2010-05-12 17:04:33 by qzhaosdu
[量化新手 ] 【求助】求高斯PCM 可用的pyridine的介电常数 (6/671) CKX 2010-03-25 2010-05-12 16:27:44 by CKX
[Gaussian] 【求助】【求助】UFF方法计算吡啶咋分子筛上吸附时遇到的问题 (5/1345) pottery1314 2010-05-10 2010-05-12 16:12:55 by pottery1314
[量化新手 ] 【求助】文件转换 (7/613) caozf 2010-05-07 2010-05-12 15:52:16 by 小小知了
[Gaussian] 【求助】溶剂化输出 (0/370) nanjinger 2010-05-12 2010-05-12 15:24:34 by nanjinger
[版务] 【其他】有点乱呢 (金币≥65535)(3/21) yjcmwgk 2010-05-11 2010-05-12 14:22:24 by zhou2009
[Gaussian] 【求助】关于Linux下输出文件的问题！ (3/869) shuo2008 2010-05-09 2010-05-12 13:37:37 by ybyygu
[Gaussian] 【求助】重金求稀土基组表示方法 (8/1136) agou8888 2010-05-06 2010-05-12 12:31:11 by forestwolf9291
[量化新手 ] 【求助】关于一个配合物的自旋多重度和P原子的警告 (9/2576) faqianliu 2010-05-11 2010-05-12 11:52:35 by faqianliu
[Gaussian] 【求助】求大家给我，ONIOM方法，低层采用UFF计算的例子的输入文件一个 (1/684) pottery1314 2010-04-27 2010-05-12 11:16:54 by pottery1314
[量化图形 ] 【经验】windows Seven和高版本下GaussView的设置 (1/625) pdce218 2010-05-11 2010-05-12 10:03:15 by 狼外婆
[Gaussian] 【讨论】Gaussian 09调用内存的问题 (3/797) majun04 2010-05-10 2010-05-12 09:13:45 by Jasminer
[Gaussian] 【求助】用cube文件画HOMO和LUMO轨道 (7/1156) zzl7337 2010-05-11 2010-05-11 17:33:11 by zzl7337
[Gaussian] 【求助】溶剂计算光谱急求帮助 (7/597) lixiaona158 2010-05-06 2010-05-11 17:06:25 by lixiaona158
[Gaussian] 【求助】扫描势能面时，键长的增量能定义负值吗？ (3/685) gnli 2010-05-11 2010-05-11 15:59:54 by gnli
[Gaussian] 【求助】中断 继续…… (0/345) 小鱼儿1703 2010-05-11 2010-05-11 12:07:55 by 小鱼儿1703
[Gaussian] 【求助】优化后……    ( 1 2 ) (16/828) 小鱼儿1703 2010-05-09 2010-05-11 12:02:14 by 小鱼儿1703
[量化新手 ] 【求助】投稿数据 (1/363) sunhaitao 2010-05-11 2010-05-11 11:17:31 by cxc521
[Gaussian] 【求助】溶剂化出现虚频 (2/562) nanjinger 2010-05-11 2010-05-11 10:43:39 by nanjinger
[Gaussian] 【求助】windows下计算怎么重新开始一个失败的计算 (2/484) kekexiliwolf 2010-05-10 2010-05-11 10:24:45 by yyx19840628
[Gaussian] 【讨论】第一超极化率 （first hyperpolarizability） (3/707) zyr3365754 2010-05-01 2010-05-11 08:23:48 by nanasj
[Gaussian] 【求助】【紧急求助】关于开壳层的轨道互换 (9/1391) xiguatailan 2010-04-01 2010-05-11 00:24:25 by xiguatailan
[量化新手 ] 【求助】license过期已经运算的任务会停吗? (1/496) wuy069 2010-05-10 2010-05-10 20:40:39 by springxa
[Gaussian] 【求助】Fukui函数的计算 (4/1202) riodiego 2010-05-09 2010-05-10 17:56:14 by caohuiming
[Gaussian] 【求助】溶剂中计算光谱出现问题    ( 1 2 ) (14/1281) lixiaona158 2010-05-06 2010-05-10 17:39:29 by lihb734
[量化图形 ] 【讨论】GaussView 显示图形的问题 (1/509) majun04 2010-05-10 2010-05-10 16:54:57 by bylin
[Gaussian] 【求助】计算不收敛怎么办？ (4/1844) waterlily1715 2010-05-10 2010-05-10 15:08:00 by waterlily1715
[其他] 【求助】化学反应性对温度的依赖性请教 (7/1467) 0112358 2010-05-09 2010-05-10 14:00:05 by zhangmt
[Gaussian] 【求助】烷烃优化出现l202错误 (2/411) fcfifa2002 2010-05-07 2010-05-10 12:34:45 by cxc521
[Gaussian] [专家] 【求助】二阶超极化率的问题。 (1/491) ggdh 2010-04-28 2010-05-10 10:56:08 by xtdut
[量化新手 ] 【其他】看到一句话，感觉非常好    ( 1 2 ) (评阅+3) (17/1353) coolrainbow 2009-12-25 2010-05-10 10:01:05 by cxc521
[Gaussian] 【求助】如何用oniom方法做单点 (0/346) chemlilyzhao 2010-05-10 2010-05-10 09:13:35 by chemlilyzhao
[Gaussian] 【求助】请哪位大侠帮忙算下这几个程序 (8/1352) zhaoyuanting 2010-04-15 2010-05-10 09:05:45 by zhaoyuanting
[Gaussian] 【求助】计算 中断 (1/239) 小鱼儿1703 2010-05-09 2010-05-09 22:30:07 by 小鱼儿1703
[NBO/AIM] 【求助】如果对P character进行相关的分析 (1/361) lorna639 2010-05-08 2010-05-09 20:53:26 by lorna639
[Gaussian] 【求助】+1阳离子优化，出错信息看不懂啊，Leave Link 701 (6/1362) zlf412 2010-05-07 2010-05-09 19:29:11 by nanasj
[量化新手 ] 【求助】有关量子化学的几个小常识 (3/933) haode22 2010-05-09 2010-05-09 16:53:56 by coolrainbow
[Gaussian] 【求助】求助关于催化反应中两个反应物之间的电子转移的计算 (4/1358) hjsjs 2010-05-08 2010-05-09 16:30:42 by hjsjs
[ChemOff ] 【求助】chem3d中MOPAC有界面点击无反应怎么回事 (1/527) zhouxiaodi 2010-05-04 2010-05-09 14:51:48 by sunhaitao
[ADF/Dal ] 【求助】关于 ADF中的OCCUPATIONS (1/491) paopao1122 2010-05-04 2010-05-09 14:08:00 by wuy069
[Gaussian] 【求助】大家用gaussian算graphene吗 (4/475) 贾贾 2010-05-07 2010-05-09 13:36:08 by 贾贾
[Gaussian] 【求助】大家帮忙看看用gaussian算的DOS图 (1/280) 贾贾 2010-05-08 2010-05-09 13:34:37 by 贾贾
[其他] 【调查】量化研究领域 (0/182) luobenhua 2010-05-09 2010-05-09 12:28:03 by luobenhua
[Gaussian] 【求助】error：SCF is confused    ( 1 2 ) (14/1707) gnli 2009-12-30 2010-05-09 11:20:44 by yflchx
[Gaussian] 【求助】gassian计算中出现的错误    ( 1 2 ) (10/1518) waterlily1715 2010-05-07 2010-05-09 10:51:50 by waterlily1715
[Gaussian] 【求助】阳离子化合物（+1）优化需要用开壳层吗？ (4/886) sunhaitao 2010-05-08 2010-05-09 10:22:24 by sunhaitao
[Gaussian] 【求助】+1阳离子化合物（共轭结构），做HOMO-LUMO能量 (8/956) sunhaitao 2010-05-07 2010-05-08 23:02:31 by sunhaitao
[Multiwfn] 【资源】GsGrid已经发表了1.6.4版了 (13/1596) zhou2009 2009-12-12 2010-05-08 21:46:50 by qzhaosdu
[量化新手 ] 【求助】gaussion安装 (4/893) shinee 2010-03-17 2010-05-08 21:29:47 by dou448708915
[Gaussian] 【求助】关于优化 (9/990) caozf 2010-05-04 2010-05-08 17:34:16 by 雪狼乖乖
[量化新手 ] 【求助】建立吡啶与银的chem3d模型 (1/322) dahuchang 2010-05-04 2010-05-08 16:30:09 by dahuchang
[其他] 【求助】求助MOLvib程序 (3/1026) ljx410504 2009-09-21 2010-05-08 16:23:04 by dahuchang
[Gaussian] 【求助】菜鸟求助！！！ (6/835) 学员UKbkc5 2010-04-25 2010-05-08 16:20:22 by xiaochi10
[Gaussian] 【求助】请教 (2/264) ww1987 2010-05-07 2010-05-08 16:14:48 by xiaochi10
[Gaussian] 【求助】Gaussian激发态关键词Nroot和Nstates (0/413) exabyss916 2010-05-08 2010-05-08 09:32:57 by exabyss916
[Gaussian] 【求助】用Gaussian能不能计算碰撞反应的Cross sections.能的话，怎么算啊？（急） (0/190) LuPeng5366 2010-05-08 2010-05-08 08:43:44 by LuPeng5366
[Gaussian] 【求助】基组输入 (4/717) dahuchang 2010-05-04 2010-05-07 23:53:42 by ZJboy
[量化新手 ] 【求助】群论中的“反映” (1/329) wst129 2010-05-05 2010-05-07 23:46:00 by ZJboy
[量化图形 ] 【求助】关于控制分子偶极距与晶轴夹角的操作问题 (0/296) ZCY2009 2010-05-07 2010-05-07 19:44:18 by ZCY2009
[NBO/AIM] [专家] 【分享】支持ECP的AIM程序 (0/325) beefly 2010-05-07 2010-05-07 14:45:20 by beefly
[Gaussian] [关贴]【求助】有限场法计算二阶超极化率，输出文件怎么看？ (7/980) minisun 2010-04-09 2010-05-07 13:32:50 by xtdut
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