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[热点] 2024 - Atropisomerism in Asymmetric Organic Synthesis asymmsyn 2026-02-06 刚刚
[Gaussian] [已完结]如何计算氢键键能 (7/4493) 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 (2/541) skywyy2011 2013-08-27 2014-05-15 11:39:29 by 太妃糖么么
[Gaussian] test (4/484) 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！ (0/970) missducksong 2014-05-14 2014-05-14 21:01:35 by missducksong
[Gaussian] [已完结]过渡金属优化 (2/915) 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？ (2/435) missducksong 2014-05-14 2014-05-14 19:57:44 by missducksong
[Gaussian] [已完结][关贴]L102 (4/1219) 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 ) (13/1671) 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) (10/2030) 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? (1/569) lxss 2014-05-13 2014-05-14 10:48:15 by lxss
[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. (3/2939) hustreally 2014-05-12 2014-05-14 09:54:58 by hustreally
[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？ (5/807) 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 ) (10/2868) 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 (8/2102) 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 (1/551) hankun88 2014-05-13 2014-05-14 07:58:41 by 枪下游魂
[Gaussian] 为什么在过渡态中，所有的原子的自然电荷之和不为零？ (2/365) 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 (6/1962) 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 (4/1160) 戴世杰 2014-05-11 2014-05-13 15:29:43 by 戴世杰
[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
[Gaussian] [已完结]Pt（NH3）2Cl2配合物的结构优化和频率计算 (2/598) ts63 2014-05-09 2014-05-13 08:46:25 by ts63
[Gaussian] [关贴]Gaussian小白，关于高斯的小问题，请教各位大神 (6/1376) 请国米与 2014-05-12 2014-05-12 21:25:50 by meatball1982
[Gaussian] [已完结]计算Mulliken电荷 (0/284) 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？ (4/1612) zhangyujin 2014-05-05 2014-05-12 17:26:30 by 卡开发发
[Gaussian] [已完结]想用高斯计算Gd的发射和吸收光谱 (评阅-10) (6/1932) 科苑 2011-11-18 2014-05-12 13:48:42 by zhailuilu1
[Gaussian] [已完结]艾林方程中各量的求法 (0/1484) 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 ) (11/1911) brafid 2014-04-11 2014-05-12 09:26:22 by yypcnbe
[Gaussian] [已完结]关于分子对接问题 (7/2117) 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 (3/2313) yn1107 2014-05-10 2014-05-12 07:47:08 by 枪下游魂
[Gaussian] 为啥这个老出错呀？ (4/575) jzl2009111 2014-05-10 2014-05-11 20:00:37 by jzl2009111
[Gaussian] [已完结]不同温度和压力下的生成焓可以用gaussian计算么？ (1/2004) yurivivi 2014-05-09 2014-05-10 20:22:25 by nwwolfchj
[Gaussian] [已完结]高斯计算ECD时是否需要考虑所使用的溶剂 (1/860) yokan 2014-05-05 2014-05-09 20:12:43 by yokan
[Gaussian] [已完结]求助trimesic acid electron affinity (0/247) 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 (1/314) C_X_L 2014-05-08 2014-05-09 15:55:08 by ggdh
[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？ (5/900) 茯苓当归心 2014-05-07 2014-05-09 10:29:52 by 冬土大糖糕
[Gaussian] 【心得体会】forrtl: severe (174): SIGSEGV, segmentation fault occurred问题的解决 (评阅+3) (0/7271) Tonny_wang 2014-05-08 2014-05-08 18:19:02 by Tonny_wang
[Gaussian] [已完结][关贴]关于counterpoise的问题？ (6/918) 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？ (7/1474) robertslim 2014-05-07 2014-05-08 10:57:13 by liebegll
[Gaussian] [已完结]求组，在高斯计算中出现这样错误是为什么？ (3/1217) 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 (0/2415) 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？ (0/853) liweiyi123456 2014-05-07 2014-05-07 20:31:11 by liweiyi123456
[Gaussian] [已完结]有关GV绘图问题 (2/301) C_X_L 2014-05-07 2014-05-07 20:27:20 by C_X_L
[Gaussian] [已完结]NBO分析    ( 1 2 ) (11/1343) dxjdmy 2011-11-03 2014-05-07 18:30:23 by bobo335019
[Gaussian] 关于鬼原子，请问文献中的这句话是什么意思？ (7/2160) 绍敏郡主 2014-05-03 2014-05-07 14:56:06 by candy雅雅04
[Gaussian] [已完结]运行时gaussian的一个错误 (1/660) 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 (0/296) 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。 (3/663) 羊倌 2014-05-06 2014-05-07 07:44:47 by 枪下游魂
[Gaussian] [已完结]二聚体的电荷与多重度 (2/730) 836449366 2014-05-05 2014-05-06 11:22:10 by 836449366
[Gaussian] 【求助】TS过渡态总是L301错误，我要哭了~~~ (评阅+1) (12/2501) 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 (0/314) 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！！！ (5/1294) yn1107 2014-05-04 2014-05-05 18:00:51 by 枪下游魂
[Gaussian] [已完结]IRC错误 (7/1384) 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？ (9/2204) skywyy2011 2013-08-08 2014-05-05 11:45:51 by qinqs
[Gaussian] [已完结]优化错误：DN error #2 in IniRep. Error termination via Lnk1e in C:\G03W\l202 (2/1793) shasha87 2014-05-04 2014-05-05 08:59:03 by 枪下游魂
[Gaussian] [已完结]自旋极化态 (1/682) 轩辕重出江湖 2013-03-25 2014-05-05 08:46:23 by yangcong1021
[Gaussian] [已完结][关贴]做单点溶剂化效应计算时，不加scfvac有什么影响？ (1/727) hongsemenghuan 2014-05-04 2014-05-05 07:54:23 by 枪下游魂
[Gaussian] [已完结]急求甲酸的具体坐标结构 (2/507) anselmiao 2014-05-04 2014-05-04 20:51:04 by zhou2009
[Gaussian] [已完结]Firefly软件在winXP下如何进行安装调试使用？？？ (2/473) yuanwei0007 2014-04-16 2014-05-04 13:14:43 by yuanwei0007
[Gaussian] [已完结]Error termination via Lnk1e in /usr/local/g09/l101 读取分子说明部分错误 (8/2502) liangzhili 2014-05-02 2014-05-04 08:54:27 by liangzhili
[Gaussian] [已完结]NBO计算出错：Subroutine NAOANL could not find a d-type valence orbital (1/2095) cug_zhang 2014-04-30 2014-05-04 03:38:53 by ggdh
[Gaussian] [已完结]CCSD(T)算溶剂化效应，得出以下几个能量，都是什么意思？ (1/897) xiemeng101 2014-04-30 2014-05-04 03:03:23 by ggdh
[Gaussian] [已完结]免费高斯计算 (8/1098) zj408 2014-05-03 2014-05-03 18:35:24 by 黄金比例
[Gaussian] [已完结]这个该怎么改 (2/580) Rr0426 2014-05-02 2014-05-02 20:22:16 by zhou2009
[Gaussian] [已完结]有关GS软件的版权问题 (6/1345) C_X_L 2014-04-29 2014-05-02 09:03:20 by C_X_L
[Gaussian] 关于质子化构型的一点小疑问 (1/486) 奇奇猪 2014-04-28 2014-05-01 08:31:27 by jiewei
[Gaussian] [已完结]高斯中设置电荷的问题，紧急求助！ (5/2530) xinghe99 2014-04-30 2014-04-30 19:32:55 by xinghe99
[Gaussian] [已完结]Gaussian中输出的spin contaminations与理论值相差较大，该如何处理呢？谢谢！ (0/345) LuPeng5366 2014-04-30 2014-04-30 15:17:38 by LuPeng5366
[Gaussian] [已完结]软件内部功能 (4/594) baomamotuo 2014-04-29 2014-04-30 11:21:29 by 枪下游魂
[Gaussian] G09 的 l103内坐标错误你是要闹哪样？ (0/468) qyyos 2014-04-30 2014-04-30 10:54:33 by qyyos
[Gaussian] [已完结]MP2方法计算频率耗磁盘太严重，是否有在不增加磁盘的情况下解决？ (7/1013) youyno 2014-04-28 2014-04-30 00:25:42 by chr0247
[Gaussian] scfcyc=n，l502错误，能实现从第n个scf开始重新计算吗?用restart可以吗？ (0/376) 宛石js 2014-04-28 2014-04-28 23:22:27 by 宛石js
[Gaussian] 请问高斯09中G3MP2-RAD方法如何输入？ (1/533) yangxinyeah 2014-04-26 2014-04-28 21:26:34 by youyno
[Gaussian] [已完结]额，最近老是被这个问题困扰，大神们，求助啊！！！！ (8/2279) chanyu1990 2014-04-26 2014-04-28 16:03:42 by chanyu1990
[Gaussian] [已完结]键长和结合能的变化规律如何通过nbo分析解释 (0/590) nanlaifeng 2014-04-28 2014-04-28 15:50:45 by nanlaifeng
[Gaussian] [已完结][关贴]我是学催化的，不明白老板为什么给我选分子模拟与计算，现在要交作业了，急急急 (4/926) 羽扇飞鱼 2014-04-26 2014-04-28 14:31:13 by 糊涂的小矮人
[Gaussian] [已完结]新手求助 (0/193) jeiboy 2014-04-28 2014-04-28 13:46:53 by jeiboy
[Gaussian] [已完结]高斯TD计算吸收光谱时算法前加“r”和不加“r”的结果会一样吗？ (1/332) gouna 2014-04-28 2014-04-28 13:02:47 by 枪下游魂
[Gaussian] [已完结][关贴]PCM模型求助 (9/2275) gougaozhan 2014-04-27 2014-04-28 13:01:53 by 黄金比例
[Gaussian] 对同一分子做RCIS（Root=1）opt freq和RCIS（Root=2）opt freq最后得到的光谱不同？ (0/313) 火之舞 2014-04-26 2014-04-28 09:17:48 by 火之舞
[Gaussian] [已完结]高斯求助:论文修改碰到问题，求大虾们帮帮忙啊！ (1/390) Goodliness 2014-04-27 2014-04-28 08:36:23 by Goodliness
[Gaussian] [已完结]请问：现在花一万块钱组装的电脑能做高斯计算吗？ (8/2170) huangfu1111 2014-04-26 2014-04-27 19:24:14 by 小学姐的学长
[Gaussian] [已完结]高斯opt+fre运算老出错，求高人指点    ( 1 2 ) (13/1900) 亮剑随风 2014-04-25 2014-04-27 17:03:11 by 卡开发发
[Gaussian] [已完结]有关Gaussview图片编辑的问题 (1/520) 赵奇一 2014-04-26 2014-04-26 20:36:42 by wangsihang
[Gaussian] 优化及频率分析中对称性的问题 (0/438) fzliyang 2014-04-26 2014-04-26 02:37:01 by fzliyang
[Gaussian] 焓变 活化能 键离解能 能垒 反应速率 的巩固 求教 (14/5715) maowenxue 2011-07-21 2014-04-25 19:00:24 by yurivivi
[Gaussian] [已完结]用Gaussian计算Raman总是报错，大虾帮我看看 (3/1136) FoggyEM 2014-03-07 2014-04-25 15:30:01 by FoggyEM
[Gaussian] [已完结]过渡金属计算 (3/931) FoggyEM 2014-04-22 2014-04-25 15:28:40 by FoggyEM
[Gaussian] [已完结]HOMO orbital coefficents 计算 (1/604) 黄金比例 2014-04-25 2014-04-25 05:56:25 by 虞国辽亮
[Gaussian] [已完结]请问，如何计算势能面上非稳定点的Gibbs自由能？ (1/535) fzliyang 2014-04-22 2014-04-24 22:54:49 by fzliyang
[Gaussian] [已完结]高斯请教？ (3/449) 亮剑随风 2014-04-24 2014-04-24 21:43:03 by xiaxm
[Gaussian] [已完结]MP2方法，cc-pvdz或者cc-pvtz总在l906就dead了，求解决办法 (1/616) 茗梵 2014-04-24 2014-04-24 21:26:48 by 茗梵
[Gaussian] 请问高斯计算能量时5D和6D关键字的问题 (5/2126) 绍敏郡主 2014-04-24 2014-04-24 19:54:23 by 绍敏郡主
[Gaussian] [已完结]高斯计算中单点能输出文件中哪一项为前线轨道的能级 (4/1586) 小罗008 2014-04-23 2014-04-24 15:56:37 by 小罗008
[Gaussian] [已完结]高斯 “No GenFC in 716 with compact Hessian”错误，求高手帮忙解决一下 (0/583) liyuwei 2014-04-24 2014-04-24 14:29:48 by liyuwei
[Gaussian] [已完结]Pb2H4优化选择什么基组合适    ( 1 2 ) (10/1541) 茗梵 2014-04-18 2014-04-24 10:55:23 by 茗梵
[Gaussian] [已完结]求解决在gaussian中用TS求过渡态的 L103问题 (5/1912) 767550995 2013-03-22 2014-04-24 07:56:38 by qyyos
[Gaussian] 路径 Pa催化 K2CO3 (0/242) 白衣踱江 2014-04-23 2014-04-23 15:32:12 by 白衣踱江
[Gaussian] [已完结]gaussian09软件安装运行时，出现这样的问题，该怎么解决呢？求帮助…… (1/624) 1014104472 2014-04-21 2014-04-23 15:12:48 by 我本是个娃娃
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