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[热点] 302材料工程求调剂 Doleres 2026-03-02 刚刚
[HyperCh ] 【求助】hyperchem输出能被MOPAC读取的格式(20金币求助！) (2/692) caoyuwu2046 2010-03-09 2010-08-10 15:36:05 by heyo_123
[Gaussian] 【讨论】AIM, NMR, NBO与溶剂效应 (0/242) sophia_999 2010-08-10 2010-08-10 15:25:44 by sophia_999
[Gaussian] 【求助】请教gaussian频率计算    ( 1 2 ) (14/2142) chemstar8502 2010-05-13 2010-08-10 14:55:46 by yzw525838362
[Gaussian] 【求助】红外图谱 (2/299) caozf 2010-08-07 2010-08-10 14:44:35 by csfn
[Gaussian] 【求助】IRC出错 (3/771) renxingye 2010-08-03 2010-08-10 08:53:28 by LuPeng5366
[其他] 【求助】急-sybyl基于receptor的重叠怎么做？ (0/456) sijifengsd 2010-08-09 2010-08-09 18:32:17 by sijifengsd
[HyperCh ] 【求助】求助conformational search模块 (0/271) lsq_phi 2010-08-08 2010-08-08 10:11:04 by lsq_phi
[量化图形 ] 【求助】关于用gaussianview 画静电势能表面分布图 (2/1803) zerozyz 2010-07-31 2010-08-07 19:57:55 by easygeton
[NBO/AIM] 【求助】求助:NBO3.0的参考文献 (0/362) sunning781 2010-08-07 2010-08-07 11:42:54 by sunning781
[其他] [关贴]【求助】电子跃迁问题 (0/310) 望天 2010-08-07 2010-08-07 11:32:41 by 望天
[Gaussian] 【讨论】限制对称性优化 (0/325) xiuhui 2010-08-07 2010-08-07 07:11:50 by xiuhui
[Gaussian] 【求助】开壳层优化时能否不区分alpha和beta电子？ (6/1136) mplanck 2010-08-05 2010-08-06 22:19:34 by mplanck
[NBO/AIM] 【讨论】AIM2000有免费的版本吗 (5/977) sophia_999 2010-08-04 2010-08-06 20:17:38 by snoopyzhao
[Gaussian] 【求助】关于金属的计算 (1/417) zrcrong 2010-08-06 2010-08-06 15:16:05 by xiaowandouer
[Gaussian] 【求助】Vertical electron affinity(VEA)的物理意义是什么？ (1/716) LuPeng5366 2010-08-06 2010-08-06 13:40:34 by jiewei
[Gaussian] 【求助】垂直拆分能（VDE）和绝热拆分能（ADE）的物理意义是什么？ (1/1562) LuPeng5366 2010-08-05 2010-08-06 08:17:49 by quantumor
[Gaussian] 【求助】在Windows下的高斯5.0.8版本checkpoint时，点了保存，但一直不能生成chk文件 (8/2005) 星云4 2010-08-04 2010-08-05 17:35:31 by 星云4
[Gaussian] 【求助】ONIOM计算中遇到的一些问题 (0/243) huying15 2010-08-04 2010-08-05 17:26:51 by huying15
[Gaussian] 【求助】ONIOM计算求助的初级问题 (0/284) huying15 2010-08-03 2010-08-05 17:26:29 by huying15
[ADF/Dal ] [关贴]【讨论】adf能算B3LYP方法吗？ (3/616) xiuhui 2010-08-04 2010-08-05 09:13:10 by lxmn
[Gaussian] 【已完结】【求助】Gaussian 09中有没有增加溶剂？ (1/299) zhjie717 2010-08-04 2010-08-04 21:46:54 by zhjie717
[Gaussian] 【求助】MLCT的查看 (7/1583) zhulijuan001 2010-07-31 2010-08-04 12:12:12 by wuy069
[量化图形 ] 【求助】GV打开高斯out文件的小问题 (6/1357) liuxianlv 2010-07-22 2010-08-04 08:19:17 by sophia_999
[Gaussian] 【求助】谁知道怎么用coupled cluster 方法计算吸收谱？ (5/884) gnli 2010-07-28 2010-08-04 00:36:40 by beefly
[Gaussian] 【求助】求助高斯输入文件写法 (3/1360) z5476t4508 2010-08-01 2010-08-03 09:25:12 by zhjie717
[Gaussian] 【求助】八核服务器，高斯的运行时间比较奇怪 (3/1273) xiaowandouer 2010-08-02 2010-08-02 21:46:54 by recoli
[其他] 【其他】思想有多远，人就能走多远----缅怀钱伟长校长 (评阅+10) (1/315) fish_tank 2010-08-01 2010-08-02 11:02:42 by zhangmt
[Gaussian] 【求助】使用TDDFT优化几何出错 (6/1229) lixiaona158 2010-07-29 2010-08-02 10:33:06 by lixiaona158
[NBO/AIM] 【求助】NBO分析如何得到一个化合键中的离子键和共价键各占百分之几 (7/2109) chemniu 2010-07-30 2010-07-31 14:52:17 by chemniu
[Gaussian] 【求助】请问delta G与ee%的关系 (1/557) thegrimreaper 2010-07-30 2010-07-31 09:24:46 by bay__gulf
[Gaussian] 【求助】优化完成后发现，最后得到的结构不是能量最低 (2/485) crystalzjy 2010-07-29 2010-07-30 21:27:41 by ope123456789
[Gaussian] 【求助】问如何选择基组精确计算有机小分子结构和能量的问题 (5/1788) chemzhh 2010-07-30 2010-07-30 18:40:48 by jiewei
[Gaussian] 【求助】MO能量计算结果的解释 (1/331) tsihu 2010-07-29 2010-07-30 14:01:38 by tsihu
[量化新手 ] 【求助】castep掺杂 (1/398) luobenhua 2010-07-30 2010-07-30 13:10:47 by csfn
[Gaussian] 【求助】计算时分子结构被破坏 (5/628) henuhaog 2010-07-27 2010-07-30 12:07:18 by jiewei
[Gaussian] 【求助】这两个基组的区别 (5/897) chemzhh 2010-07-26 2010-07-30 09:54:41 by chemzhh
[Multiwfn] 【调查】有没有人用GsGrid和MultiWFN发过文章 (4/734) tiechong 2010-06-25 2010-07-30 08:56:24 by spring965
[Gaussian] 【求助】为什么计算时总出现指令引用的“ ”内存，该内存不能为“read"    ( 1 2 3 ) (26/2019) zongwww 2010-07-19 2010-07-29 22:53:50 by wangyoucaom
[Gaussian] 【求助】G03 ADM64版本，纳米盘链接基本全部失效 (0/301) ChemiAndy 2010-07-29 2010-07-29 12:07:42 by ChemiAndy
[Gaussian] 【求助】分子内两个部分作用是否要加BSSE (1/309) tiechong 2010-07-28 2010-07-29 11:01:57 by 半支烟5591
[Gaussian] 【求助】Software of calculation using time-dependent perturbation theory (0/176) seainthesky 2010-07-29 2010-07-29 00:30:45 by seainthesky
[Gaussian] 【求助】NMR 分析 (0/341) zhaoxia2501 2010-07-28 2010-07-28 22:41:50 by zhaoxia2501
[Gaussian] 【求助】B3LYP B3PW91 PBE0 BHLYP 泛函的具体差别是什么？ (4/3447) gnli 2010-07-28 2010-07-28 21:15:50 by awmc2008
[量化图形 ] 【求助】帮我看看 (1/343) ww1987 2010-07-26 2010-07-28 20:26:32 by ww1987
[Gaussian] 【求助】有没有同学使用高斯的PBC模型给纳米管建过模？ (1/700) topten-gg 2010-07-27 2010-07-28 11:27:05 by 九仙居士
[量化新手 ] [关贴]【求助】castep使用求助 (0/258) luobenhua 2010-07-28 2010-07-28 09:49:42 by luobenhua
[Gaussian] 【求助】红外吸收光强 与吸收系数 怎么转换？ (0/454) shuo2008 2010-07-25 2010-07-27 12:34:23 by shuo2008
[Gaussian] [关贴]【求助】转帖，算荧光遇到类似问题，请教 (2/413) loovfnd 2010-07-23 2010-07-27 12:33:45 by gyli
[Gaussian] 【求助】CAS计算 (0/395) tuzi198711 2010-07-27 2010-07-27 10:27:22 by tuzi198711
[Gaussian] 【求助】HOMO LUMO 能量差值过大 (8/1836) zhulijuan001 2010-07-23 2010-07-27 10:03:21 by noeyedragon
[NBO/AIM] 【求助】有没有介绍NBO基础理论的书籍或好的文章。    ( 1 2 ) (10/1606) tephoon78 2010-05-05 2010-07-27 00:07:05 by Miracle922
[ADF/Dal ] 【求助】求助溶剂化计算中的原子半径 (0/381) random789 2010-07-26 2010-07-26 19:57:49 by random789
[量化新手 ] 【求助】概念求助 (0/214) staying 2010-07-26 2010-07-26 18:17:12 by staying
[HyperCh ] 【求助】关于卟啉衍生物的分子结构以及它在Hyperchem中的优化问题 (7/2095) chem虫虫 2009-10-28 2010-07-25 21:54:43 by chongchong11
[HyperCh ] 【讨论】大侠们 hyperchem的强项是啥啊 (7/1575) wjj7506 2010-05-10 2010-07-25 21:51:52 by chongchong11
[Gaussian] 【求助】计算红外光谱 (4/1428) yufeikl 2010-07-24 2010-07-25 21:02:17 by 半支烟5591
[Gaussian] 【求助】如何写命令 (6/1227) zongwww 2010-07-22 2010-07-25 11:27:33 by noeyedragon
[量化图形 ] 【求助】关于GV生成频率振动视频问题 (8/1188) cxlywx 2010-04-26 2010-07-24 21:53:22 by tongling921
[Gaussian] 【求助】势能面出错 (6/1533) tjuZidan 2010-07-22 2010-07-24 18:39:24 by tjuZidan
[Gaussian] 【讨论】请问Gaussian03程序现在是否免费    ( 1 2 3 ) (20/1790) kaluoyi2008 2010-07-22 2010-07-24 15:58:56 by snoopyzhao
[Gaussian] 【求助】关于电子密度 (3/1030) tongling921 2010-07-22 2010-07-23 21:08:18 by tongling921
[Gaussian] [专家] 【求助】我来求问个问题吧 (2/392) jiewei 2010-07-23 2010-07-23 20:47:37 by lihb734
[Gaussian] [专家] 【求助】如何计算低温荧光 (1/534) ggdh 2010-07-23 2010-07-23 12:50:55 by jiewei
[Gaussian] 【讨论】windows 7 和 windows XP下GAUSSIAN哪个更快 (6/1542) tiechong 2010-07-15 2010-07-23 11:06:08 by zhangmt
[Molpro/ ] 【求助】molpro计算中出现错误 (0/358) 66jia66 2010-07-23 2010-07-23 10:06:21 by 66jia66
[量化新手 ] 【求助】bath state 是什么意思呀？ (2/363) z5476t4508 2010-07-21 2010-07-23 09:09:17 by z5476t4508
[Gaussian] 【求助】关于带电体的优化 (8/1166) zrcrong 2010-07-22 2010-07-23 00:23:31 by zhangmt
[Gaussian] 【求助】linux开机GDM无法写入 (1/779) sunlong650 2010-07-22 2010-07-22 20:47:16 by abbott
[量化图形 ] 【求助】怎么将gaussieView中的append extra input 变成黑色？ (0/285) honeypeng 2010-07-22 2010-07-22 19:28:57 by honeypeng
[量化新手 ] lumo humo 问题 (3/1578) 小虫迷 2010-07-21 2010-07-22 12:25:23 by zhou2009
[量化图形 ] 【求助】二茂铁 (8/790) zhaoxia2501 2010-07-01 2010-07-22 11:37:13 by donghua397
[Gaussian] 【求助】关于计算吸收光谱的结果处理 (4/1390) caozf 2010-07-21 2010-07-22 11:00:58 by gyli
[Gamess/ ] 【求助】gamess运行的问题 (2/809) yangmr 2010-07-20 2010-07-22 10:13:07 by snoopyzhao
[Gaussian] 【求助】优化出的过渡态用stable不稳定 (4/455) 左边8399 2010-07-19 2010-07-22 09:03:32 by 左边8399
[Gaussian] 【求助】分子的硬度与分子生物活性正相关，有问题吗 (2/350) 15200505003 2010-07-21 2010-07-21 22:11:35 by Jenny0428
[Gaussian] 【求助】大家帮忙看一下我做的激发态 (8/2064) 越走越远 2010-07-13 2010-07-21 21:43:21 by c111999
[Gaussian] 【求助】高斯能模拟不同PH值吗    ( 1 2 ) (10/1611) snowliu2007 2010-07-17 2010-07-21 16:14:49 by 冬天里的骄阳
[Gaussian] 【求助】大热天，linux-gaussian 09安装失败,解压提示：error,data integrity, (4/1514) 去伪存真 2010-07-20 2010-07-21 13:22:25 by 奔鲨
[其他] 【求助】同样的软件，PBS文件在一个系统下行，一个系统下不行 (1/401) tiechong 2010-07-20 2010-07-21 09:48:59 by abbott
[其他] 【讨论】求助关于金属离子在磁场中行为的几个问题 (0/308) 汪汪1014 2010-07-21 2010-07-21 09:33:25 by 汪汪1014
[Gaussian] 【求助】相对论 (6/1087) sdjgdu 2010-07-19 2010-07-21 07:26:17 by liu_fl
[其他] 【有奖活动】大家晒晒自己的搞笑审稿意见 (评阅+5) (2/661) yjcmwgk 2010-07-20 2010-07-20 21:46:40 by 250260882
[Gaussian] 【求助】求助Cu(I)和Cu(II)催化有机反应的相关文献 (0/313) stewart1922 2010-07-20 2010-07-20 15:23:53 by stewart1922
[ADF/Dal ] 【求助】深腾上adf的交作业脚本 (0/323) xiaoxiao136 2010-07-20 2010-07-20 15:11:45 by xiaoxiao136
[量化图形 ] 【求助】gaussview的caculation问题 (5/1016) fankaiqi 2010-07-17 2010-07-20 13:51:46 by fankaiqi
[ADF/Dal ] 【求助】手册里说不能用ZORA计算总能，要考虑相对论怎么办 (0/337) xiaoxiao136 2010-07-20 2010-07-20 11:08:54 by xiaoxiao136
[Gaussian] 【求助】请问高斯09计算频率时是并行的吗？ (0/587) ter20 2010-07-20 2010-07-20 10:45:18 by ter20
[Gaussian] 【求助】关于gview的设置 (1/277) sunlong650 2010-07-20 2010-07-20 10:43:16 by heyo_123
[量化图形 ] 【求助】还是作图问题 Electrostatic charge density maps (2/550) 3867826 2010-07-19 2010-07-20 08:10:19 by zhou2009
[Turbomo ] 【求助】请教在orca中双占据轨道的判定是什么？ (0/500) tanghao86 2010-07-19 2010-07-19 15:16:42 by tanghao86
[Gaussian] 【求助】请教500k的热力学参数的输入文件如何编写 (1/235) fu103 2010-07-19 2010-07-19 15:15:16 by S07111072
[Multiwfn] 【求助】怎么显示一个计算的分子Electrostatic charge density maps (4/900) 3867826 2010-07-19 2010-07-19 11:35:29 by sobereva
[Gaussian] 【求助】casscf优化收敛失败--急求助 (3/1605) shinee 2010-07-17 2010-07-19 10:58:54 by shinee
[Multiwfn] 【其他】哪里可以查找某种元素原子的波函数？    ( 1 2 ) (14/1505) styrenes 2010-07-13 2010-07-19 08:32:42 by styrenes
[Gaussian] 【求助】对称破缺态怎么设置 (0/255) jghe 2010-07-18 2010-07-18 21:30:55 by jghe
[Gamess/ ] 【求助】预测氢谱、碳谱的方法 (2/830) happy20086928 2010-07-18 2010-07-18 20:24:28 by happy20086928
[版务] 【其他】量化版人事调动[200金币发放中]    ( 1 2 3 4 5 6 .. 8 ) (77/3516) yjcmwgk 2010-03-29 2010-07-18 20:12:38 by pp20488
[Gaussian] 【已解决】【求助】运行Gaussian 09，出现段错误，求救！ (8/2006) Azhao2000 2010-07-15 2010-07-18 16:54:44 by Azhao2000
[Gaussian] 【求助】二茂铁的自旋多重度怎么算 (3/859) yinlixian 2010-07-16 2010-07-18 11:18:08 by donghua397
[其他] 【调查】大家都来巴一巴比较好的编辑和审稿人 (0/218) tiechong 2010-07-18 2010-07-18 09:11:20 by tiechong
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