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[热点] 为什么中国大学工科教授们水了那么多所谓的顶会顶刊，但还是做不出宇树机器人？ 欢乐颂叶蓁 2026-02-25 刚刚
[其他] 高端的量子化学暑期学校 (3/1197) jiangning198511 2014-02-28 2014-05-15 19:21:22 by 彩虹的约定
[Gaussian] [已完结]g09- B3LYP-gCD-D3泛函 (1/1129) yoyo103108 2014-05-15 2014-05-15 17:07:50 by sobereva
[Gaussian] [已完结]关于dispersion interactions or for pi-stacking interactions 方面的算法 (1/421) yoyo103108 2014-05-14 2014-05-15 16:09:05 by yongma2008
[Gaussian] [已完结][关贴]Gaussian算完频率后如何看每个振动模式下对应的能量？ (0/1245) 孟广昊 2014-05-15 2014-05-15 15:48:30 by 孟广昊
[Gaussian] [已完结]高斯09 计算中，有个任务显示没有算完，但是输出文件却好几天都不动了， (3/1513) gaomingli5 2014-05-15 2014-05-15 14:52:23 by 枪下游魂
[Gaussian] [已完结]小分子结构优化时出现虚频，该怎么消除 (3/1447) yu947937636 2014-05-07 2014-05-15 14:42:01 by 太妃糖么么
[Gaussian] [已完结]基组更改对高斯输出结果的疑问 (1/358) C_X_L 2014-05-15 2014-05-15 14:37:51 by 枪下游魂
[Gaussian] [已完结]如何计算氢键键能 (7/4516) 铁甲威虫 2012-10-22 2014-05-15 13:58:56 by happyjxd1990
[Gaussian] [已完结]将IRC产物方向的末点拿出来opt，最后opt为目标产物，一定能说明这个IRC是正确的么 (2/546) skywyy2011 2013-08-27 2014-05-15 11:39:29 by 太妃糖么么
[其他] [已完结]阵子强度和吸收光谱的关系 (0/779) yanhong0509 2014-05-15 2014-05-15 10:30:40 by yanhong0509
[量化新手 ] 求前线轨道理论的专著 (35/2069) zhuhuaxue 2014-05-14 2014-05-15 07:53:52 by lujun2910
[Gaussian] test (4/497) 绍敏郡主 2014-05-13 2014-05-15 07:51:44 by lujun2910
[Gaussian] [已完结]使用高斯里的PCM 算去溶剂化自由能 的输入文件如何编写，求前辈指导，不胜感激！ (0/975) missducksong 2014-05-14 2014-05-14 21:01:35 by missducksong
[Gaussian] [已完结]过渡金属优化 (2/917) astringent 2014-05-08 2014-05-14 20:28:43 by astringent
[Gaussian] [已完结]关于1-octanol desolvation free energy的计算，高斯是否可以呢？ (2/443) missducksong 2014-05-14 2014-05-14 19:57:44 by missducksong
[量化新手 ] [已完结]自己弄个二手64核服务器做计算靠谱不？    ( 1 2 ) (19/3074) flyingfish00 2013-11-07 2014-05-14 19:29:59 by lao7
[Linux应 ] [已完结]Linux命令总结 (2/847) 白发魔女 2013-08-30 2014-05-14 18:10:43 by 静静江
[其他] [已完结]ansys (1/258) zpy1989 2014-05-13 2014-05-14 17:23:11 by 小左儿
[其他] 【求助】怎样用Gaussian软件求算吸附能？ (8/3135) konglingqian 2010-09-04 2014-05-14 16:54:12 by dead_king
[Gaussian] [已完结][关贴]L102 (4/1235) 赵文华110 2014-05-14 2014-05-14 16:38:53 by 赵文华110
[Gaussian] [已完结]知道赝势基组Hay-Wadt VDZ (n+1) ECP和原子坐标，怎样写高斯的几何优化输入文件    ( 1 2 ) (13/1713) 夏虫语冰8 2014-05-13 2014-05-14 15:07:03 by 夏虫语冰8
[Gaussian] 【调查】高斯计算，你算过的最大体系有多少个基函数？    ( 1 2 ) (评阅+3) (10/2043) xiaowandouer 2010-10-14 2014-05-14 15:03:47 by 留住过往
[Gaussian] [已完结]如何在高斯优化的构型中看出离子自由基的半径，及Rcc? (1/575) lxss 2014-05-13 2014-05-14 10:48:15 by lxss
[其他] [已完结]计算共振拉曼峰作图的问题，求大神指点！ (3/764) 我的小名 2014-05-12 2014-05-14 10:27:42 by ggdh
[Gaussian] [已完结]算高斯时总是出现这样的错误，Defaulting to unpruned grid for atomic number 53. (3/2953) hustreally 2014-05-12 2014-05-14 09:54:58 by hustreally
[量化图形 ] [已完结]Basin Hopping Monte Carlo 软件 (0/560) れいこ 2014-05-14 2014-05-14 08:30:55 by れいこ
[Gaussian] [已完结]用较大的基组进行溶剂优化和频率分析后还用再计算单点能吗？ (5/819) hongsemenghuan 2014-05-13 2014-05-14 08:28:40 by 枪下游魂
[Gaussian] [已完结]【求助】溶剂化效应自由能的输出问题    ( 1 2 ) (10/2901) hlq3175 2012-03-12 2014-05-14 08:14:07 by SMILELING
[Gaussian] [已完结]用高斯寻找过渡态的问题 (8/2129) 戴世杰 2014-05-11 2014-05-14 08:00:37 by 枪下游魂
[Gaussian] [已完结][关贴]求能在windows 7 64系统上能安装的 Gaussian (1/554) hankun88 2014-05-13 2014-05-14 07:58:41 by 枪下游魂
[其他] [已完结]请问如果想计算氢的密度，如何用理论的方法计算出来啊！ (0/258) luobenguan 2014-05-13 2014-05-13 22:47:06 by luobenguan
[Gaussian] 为什么在过渡态中，所有的原子的自然电荷之和不为零？ (2/370) liweiyi123456 2014-05-13 2014-05-13 22:22:25 by liweiyi123456
[Gaussian] [已完结]求高手指点下：Gaussian优化分子结构，如何查看优化后的分子的体积和表面积 (6/1991) ericlee99 2013-03-29 2014-05-13 20:42:30 by missducksong
[Gaussian] [已完结]计算分子的轨道，密度和静电势 (4/1169) 戴世杰 2014-05-11 2014-05-13 15:29:43 by 戴世杰
[其他] Molecular orbital calculations for biological systems (4/392) hakuna 2014-02-11 2014-05-13 12:00:24 by zhuhuaxue
[Gaussian] [已完结]请问谁有windows版的Gaussian03 E01？ (0/400) liweiyi123456 2014-05-13 2014-05-13 11:20:39 by liweiyi123456
[Gamess/ ] [已完结][关贴]Gamess计算单点能，AVTZ基组下不收敛 (0/840) jiephoebe 2014-05-13 2014-05-13 10:26:50 by jiephoebe
[Gaussian] [已完结]Pt（NH3）2Cl2配合物的结构优化和频率计算 (2/605) ts63 2014-05-09 2014-05-13 08:46:25 by ts63
[Gamess/ ] [已完结]脚本提交Gamess 作业 (7/1339) luqing6879 2014-04-21 2014-05-13 07:43:11 by snoopyzhao
[其他] Mean spherical approximation（平均近似球模型 ）怎么计算    ( 1 2 3 ) (24/1658) s345538842 2014-05-13 2014-05-13 07:29:12 by mlanqiang
[Molpro/ ] [已完结]用MOLPRO中的基组外推发现结果有跃变？ (9/1559) kent1022 2014-05-09 2014-05-12 22:52:23 by kent1022
[Gaussian] [关贴]Gaussian小白，关于高斯的小问题，请教各位大神 (6/1389) 请国米与 2014-05-12 2014-05-12 21:25:50 by meatball1982
[Gaussian] [已完结]计算Mulliken电荷 (0/287) haoguoyu 2014-05-12 2014-05-12 19:15:56 by haoguoyu
[Gaussian] [已完结]某一电子态上各振动能级的能量如何计算？ (4/1635) zhangyujin 2014-05-05 2014-05-12 17:26:30 by 卡开发发
[其他] [已完结]求助Co-O,Co-F的键能大小 (2/1332) wuyujuan1027 2011-11-01 2014-05-12 17:14:09 by Little-优优
[ADF/Dal ] [已完结]在linux下运行ADF出错    ( 1 2 ) (18/2262) 千字文 2013-11-18 2014-05-12 14:07:14 by 千字文
[Gaussian] [已完结]想用高斯计算Gd的发射和吸收光谱 (评阅-10) (6/1968) 科苑 2011-11-18 2014-05-12 13:48:42 by zhailuilu1
[Gamess/ ] [已完结]求公式计算 (2/593) zhuzunwei 2014-05-11 2014-05-12 11:56:46 by zhuzunwei
[Gaussian] [已完结]艾林方程中各量的求法 (0/1485) tengxin7588 2014-05-12 2014-05-12 09:44:09 by tengxin7588
[Gaussian] [已完结]已经结构优化好，加了一个电子，算单点能，为啥就算不下来了？    ( 1 2 ) (11/1942) brafid 2014-04-11 2014-05-12 09:26:22 by yypcnbe
[Gaussian] [已完结]关于分子对接问题 (7/2136) 饭饭316 2011-07-02 2014-05-12 08:44:12 by 蓝若叶
[Gaussian] [已完结]求助关于tpss、m06-l、m05-2x、m06-2x关键字的写法 (3/2328) yn1107 2014-05-10 2014-05-12 07:47:08 by 枪下游魂
[其他] [已完结]MS (0/366) 王梦ariel 2014-05-11 2014-05-11 22:28:55 by 王梦ariel
[Gaussian] 为啥这个老出错呀？ (4/594) jzl2009111 2014-05-10 2014-05-11 20:00:37 by jzl2009111
[其他] [已完结]共振对体系稳定的贡献，用什么软件可以实现？ (2/413) 小窗夜梦 2014-05-04 2014-05-11 10:59:31 by 小窗夜梦
[Gaussian] [已完结]不同温度和压力下的生成焓可以用gaussian计算么？ (1/2011) yurivivi 2014-05-09 2014-05-10 20:22:25 by nwwolfchj
[其他] [已完结]请问Equilibrium isotope effects如何计算？ (9/1651) 游子8921 2014-02-17 2014-05-10 16:12:36 by gdzhzeh
[Molpro/ ] [已完结]求大神们帮忙看看这个程序哪儿需要改啊 (7/1719) kdswx 2014-05-06 2014-05-09 22:34:06 by kdswx
[Gaussian] [已完结]高斯计算ECD时是否需要考虑所使用的溶剂 (1/866) yokan 2014-05-05 2014-05-09 20:12:43 by yokan
[Gaussian] [已完结]求助trimesic acid electron affinity (0/250) rootflying 2014-05-09 2014-05-09 19:52:34 by rootflying
[Gaussian] [已完结]GV画图格式转化问题 (1/315) C_X_L 2014-05-08 2014-05-09 15:55:08 by ggdh
[其他] [已完结]关于双分子反应速率常数问题 (3/1497) tengxin7588 2014-04-27 2014-05-09 15:28:34 by gmy1990
[Gaussian] [已完结]SMD (0/331) ivylxjlove 2014-05-09 2014-05-09 12:09:13 by ivylxjlove
[Gaussian] [已完结]请问结构中含有N和O形成的配位键，基组如何选合适？ (5/910) 茯苓当归心 2014-05-07 2014-05-09 10:29:52 by 冬土大糖糕
[其他] [已完结][关贴]大家都用什么软件算反应速率常数啊？ (2/907) 曼宁不言 2014-05-08 2014-05-08 23:12:09 by gmy1990
[其他] 关于一维势阱波函数推导的疑惑    ( 1 2 ) (14/2257) 枫寒 2014-05-05 2014-05-08 22:16:02 by physics.song
[量化新手 ] [已完结]VO3- 、VO3在催化甲醇反应是能用SDD基组么？ (1/616) 量化游击队 2014-05-08 2014-05-08 21:28:33 by youyno
[Gaussian] 【心得体会】forrtl: severe (174): SIGSEGV, segmentation fault occurred问题的解决 (评阅+3) (0/7276) Tonny_wang 2014-05-08 2014-05-08 18:19:02 by Tonny_wang
[文章故事] 这样的文章算一稿多投吗 (3/1254) damao4361556 2014-05-06 2014-05-08 18:07:45 by 日后不说
[Multiwfn] [已完结]Multiwfn如何才能调出Castep和DMol3关于周期性结构所计算出的波函数？ (7/2186) Voland 2014-05-07 2014-05-08 16:33:21 by 卡开发发
[Gaussian] [已完结][关贴]关于counterpoise的问题？ (6/919) cg陈 2014-05-07 2014-05-08 13:35:17 by cg陈
[Gaussian] [已完结]过渡态计算求助？ (7/1500) robertslim 2014-05-07 2014-05-08 10:57:13 by liebegll
[Linux应 ] [已完结]gaussian09在新建的账户中不可用？？？ (2/648) astringent 2014-05-03 2014-05-08 08:09:30 by astringent
[Gaussian] [已完结]求组，在高斯计算中出现这样错误是为什么？ (3/1228) yuliwang 2013-05-09 2014-05-08 05:10:10 by 枪下游魂
[Gaussian] [已完结]结构优化时出现New curvilinear step not converged请大侠指教 (0/2416) yu947937636 2014-05-07 2014-05-07 20:49:44 by yu947937636
[Gaussian] [已完结][关贴]高斯09和03的溶剂化能差别为什么这么大？ (0/854) liweiyi123456 2014-05-07 2014-05-07 20:31:11 by liweiyi123456
[Gaussian] [已完结]有关GV绘图问题 (2/302) C_X_L 2014-05-07 2014-05-07 20:27:20 by C_X_L
[ADF/Dal ] 分享ADF最新license喽~6月30号到期 (11/2451) lipeng87 2011-06-02 2014-05-07 19:28:16 by summer900601
[Gaussian] [已完结]NBO分析    ( 1 2 ) (11/1349) dxjdmy 2011-11-03 2014-05-07 18:30:23 by bobo335019
[量化新手 ] [已完结]AIM和BCP问题求助 (6/1380) baomamotuo 2014-05-07 2014-05-07 17:07:07 by baomamotuo
[Gaussian] 关于鬼原子，请问文献中的这句话是什么意思？ (7/2179) 绍敏郡主 2014-05-03 2014-05-07 14:56:06 by candy雅雅04
[量化图形 ] [已完结]谁能给传个GaussView3.07 (3/827) lgxyz 2013-06-22 2014-05-07 14:09:54 by chengjienjut
[Gaussian] [已完结]运行时gaussian的一个错误 (1/662) 茹FISH得水 2014-05-07 2014-05-07 12:08:01 by 枪下游魂
[Gaussian] [已完结]跪求大神解答如何在B3LYP/6-31G（d）计算结果的基础上计算G3B3的能量 (0/298) hunter_chen 2014-05-07 2014-05-07 10:26:15 by hunter_chen
[Gaussian] [已完结]用Opt=QST3 方法寻找过渡态时，如何输入多种物质的自选多重度 (1/751) 804500719 2014-05-06 2014-05-07 07:51:35 by 枪下游魂
[Gaussian] [已完结]2070错误---请求帮助，谢谢各位。 (3/675) 羊倌 2014-05-06 2014-05-07 07:44:47 by 枪下游魂
[其他] 清华大学招聘博士后（表面与界面科学/技术） (评阅+5) (17/1602) mtb03 2011-11-21 2014-05-07 05:28:02 by yujingui
[Gamess/ ] [已完结]gamess 使用 (3/824) zhuzunwei 2014-05-05 2014-05-06 23:44:03 by luqing6879
[Multiwfn] [已完结]Multiwfn2013年暑期培训班Sobereva总结的相互作用研究文章的写作方法的ppt (5/1427) 唐海飞飞哥 2014-03-26 2014-05-06 14:50:20 by bnuhxx704
[Gaussian] [已完结]二聚体的电荷与多重度 (2/741) 836449366 2014-05-05 2014-05-06 11:22:10 by 836449366
[量化新手 ] [已完结]MS结果下载求助 (0/292) WANGYANZI 2014-05-06 2014-05-06 10:12:01 by WANGYANZI
[Gaussian] 【求助】TS过渡态总是L301错误，我要哭了~~~ (评阅+1) (12/2521) lixiaocat 2011-04-14 2014-05-06 07:00:31 by zszjn
[Gaussian] [已完结]相互作用推测复合物的问题 (0/317) yangyan19890 2014-05-05 2014-05-05 19:38:33 by yangyan19890
[Gaussian] [已完结]优化时遇到的问题，急！！！ (5/1310) yn1107 2014-05-04 2014-05-05 18:00:51 by 枪下游魂
[其他] [已完结]速率常数的计算 (8/2421) cj陈娇 2013-01-06 2014-05-05 12:36:56 by 刘小伟110
[Gaussian] [已完结]IRC错误 (7/1392) chujiajie 2011-06-28 2014-05-05 11:49:16 by qinqs
[Gaussian] [已完结]为啥我用gaussian跑的IRC图会是这样？ (9/2226) skywyy2011 2013-08-08 2014-05-05 11:45:51 by qinqs
[量化新手 ] 计算激发态的时候用的是50-50 nstates=10 (2/1016) 小范范1989 2014-05-03 2014-05-05 09:50:54 by 茕茕恭煮
[Gaussian] [已完结]优化错误：DN error #2 in IniRep. Error termination via Lnk1e in C:\G03W\l202 (2/1802) shasha87 2014-05-04 2014-05-05 08:59:03 by 枪下游魂
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