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[热点] Materials Today Chemistry审稿周期 影66 2026-01-19 刚刚
[其他] [已完结]想请教一下关于自选多重度守恒的概念 (1/322) 雾溪之魅 2011-10-09 2011-10-09 15:26:21 by dingniu2
[Gaussian] [已完结]新手求助 (6/557) geniusew 2011-10-06 2011-10-09 11:51:46 by MVP41
[Gaussian] [已完结]在计算超极化率时，要不要加nosymm? (1/296) A-303 2011-10-09 2011-10-09 11:03:53 by yongleli
[Gaussian] [已完结]好困惑，求帮忙！！！ (0/198) haiyanzou 2011-10-09 2011-10-09 10:47:04 by haiyanzou
[Gaussian] [已完结]求教组建小型cluster的硬件配置 (3/490) vallen 2011-10-08 2011-10-09 09:46:14 by abbott
[量化新手 ] [已完结]一个文献中使用的符号的问题 (4/1167) lywiailyw 2011-10-08 2011-10-08 22:19:12 by daiyulan85
[Gaussian] [已完结]HF能量a.u.与电子伏特eV的换算关系 (7/9435) fegnzaixie 2011-08-15 2011-10-08 22:16:25 by chemstar
[Gaussian] [已完结]Wibery指数如何计算 (0/324) wynli 2011-09-21 2011-10-08 20:19:38 by wynli
[Gaussian] [已完结]高斯用的电脑配置问题 (5/1141) vallen 2011-08-18 2011-10-08 17:07:13 by vallen
[Gaussian] [已完结]Error termination via Lnk1e in /home/gauss/g03/l906怎么办？ (1/515) 461018249 2011-10-08 2011-10-08 15:56:28 by zln1987
[Gaussian] [已完结]轨道分析求助 (2/606) convenient 2011-10-04 2011-10-08 14:28:09 by jiewei
[Gaussian] [已完结]有关ＮＢＯ计算的问题 (0/187) liangyh 2011-09-20 2011-10-08 14:25:55 by liangyh
[Gaussian] [已完结]Hg2+配合物能量计算用什么方法好 (1/303) 雨晨田木 2011-10-01 2011-10-08 14:21:51 by smile7335
[Gaussian] [已完结]关于金属配合物的计算 (3/795) voleyes 2011-10-04 2011-10-08 00:46:02 by vallen
[Gaussian] [已完结][关贴]通过高斯能比较硝基 羟基的亲核性吗？ 怎么比较 有哪些判据 谢谢 (3/798) biaoxuetj 2011-07-01 2011-10-07 22:41:12 by biaoxuetj
[Gaussian] [已完结]请问关于Gauss03中如何进行NICS扫描的计算 (1/616) cmtang8351 2011-10-07 2011-10-07 20:15:21 by lihb734
[量化新手 ] [已完结]请问一个入门的问题，请各位大侠帮忙 (1/408) listarstar 2011-09-14 2011-10-07 15:54:15 by yjr
[Gaussian] [已完结]运用高斯软件来计算能量 (1/1106) cps0301 2011-09-20 2011-10-07 15:43:04 by chemstar
[量化图形 ] [已完结][关贴]求助molden windows软件 (4/1436) 医无止境 2011-09-15 2011-10-07 12:03:19 by 医无止境
[Gaussian] [已完结]请教g03的问题 (2/402) kwit 2011-10-06 2011-10-07 10:41:15 by zhou2009
[Gaussian] [已完结]Gaussian 09 win版平行化問題 (2/392) superAchung 2011-10-06 2011-10-07 08:12:43 by 小虫迷
[Gaussian] [已完结]请教中间体寻找优化问题    ( 1 2 ) (14/1613) 游子8921 2011-09-27 2011-10-07 00:43:51 by voleyes
[Gaussian] [已完结]求高斯td计算紫外的问题    ( 1 2 ) (评阅+14) (16/1873) luntanyh 2011-09-20 2011-10-06 22:36:52 by luntanyh
[Gaussian] [已完结]GAUSSIAN计算离子化合物的问题 (3/1472) luntanyh 2011-08-15 2011-10-06 22:35:49 by luntanyh
[Gaussian] [已完结]溶剂化效应中偶极矩常数和介电常数有什么区别呢 (0/1525) lfengxia82 2011-09-21 2011-10-06 18:47:14 by lfengxia82
[Gaussian] [已完结]用gaussian优化结构时停在performing berny optimization (3/1337) chemstar 2011-10-06 2011-10-06 17:56:29 by 冬天里的骄阳
[Gaussian] [已完结]求高手解答gaussian 练习题8-7 (0/200) Aron_Jobs 2011-10-06 2011-10-06 00:00:34 by Aron_Jobs
[Gaussian] [已完结]关于gaussion09和03计算irc的问题 (3/1363) 前世飞儿 2011-09-14 2011-10-05 22:10:05 by ltscu
[其他] [已完结][关贴]Theoretical Chemistry Accounts杂志投稿 (5/1405) x7511413 2011-10-05 2011-10-05 20:30:21 by yflchx
[Gaussian] [已完结]如何理论模拟计算比较两个还原反应的电极电位的大小 (1/302) kzyl 2011-10-04 2011-10-05 14:32:39 by kzyl
[其他] [已完结][关贴]求助印刷版JPCB (4/506) zln1987 2011-09-30 2011-10-05 08:01:24 by zln1987
[Gaussian] [已完结]有关O=S=O的OPT优化    ( 1 2 ) (14/1364) scottfreedom 2011-09-30 2011-10-04 17:37:08 by scottfreedom
[其他] [已完结]晶体结构里面有其他分子 (3/961) yxk8712 2011-09-20 2011-10-04 12:49:56 by youshihou3802
[Gaussian] [已完结]气化焓 (1/324) liupeipei 2011-09-27 2011-10-04 01:02:11 by wangth0921
[Gaussian] [已完结]计算两个分子相互作用    ( 1 2 ) (14/2404) Illusionist 2011-09-29 2011-10-03 16:33:44 by jiewei
[Gaussian] [已完结]求助 ：频率计算死在了L1002，怎么回事啊？ (4/905) A-303 2011-09-29 2011-10-03 08:41:01 by cxyuan09
[其他] [已完结]Flapping motion (0/585) 8tao7 2011-09-28 2011-10-02 21:47:51 by 8tao7
[Turbomo ] [已完结]ORCA计算得到gbw文件后，怎么作自旋密度图？ (5/1736) lsc84 2011-10-01 2011-10-02 10:31:48 by beefly
[Gaussian] [已完结]用高斯计算时，如果不优化，只计算单点能，那么键长以及键角会发生改变吗？ (2/1504) hxtlc 2011-09-28 2011-10-02 00:19:56 by chiweijie
[Gaussian] [已完结]Gaussianview 画图时坐标如何固定 (1/393) 会飞的种子 2011-09-29 2011-10-01 23:05:54 by voleyes
[Gaussian] [已完结]请教金属的价态和电荷以及多重度的关系 (2/445) voleyes 2011-09-29 2011-10-01 00:29:24 by vallen
[Gamess/ ] [已完结][关贴]我刚刚安装了Gamess for 32-bit for windows，出了点问题，求助…… (0/603) 寒雨人生 2011-09-30 2011-09-30 21:57:13 by 寒雨人生
[Gaussian] [已完结]求助 ：CP-DFT与CP-HF计算超极化率二者的区别？ (0/701) A-303 2011-09-30 2011-09-30 15:52:29 by A-303
[Gaussian] [已完结]在重优化过程中出现错误，求解 (1/245) keaiweiwei 2011-09-29 2011-09-30 13:57:53 by 雨晨田木
[Gaussian] [已完结]能不能用b3lyp算能量，用mp2算BSSE呢？ (3/668) 雨晨田木 2011-09-29 2011-09-30 13:39:25 by 雨晨田木
[ADF/Dal ] [已完结]在ADF试用版中如何使用ReaxFF模块 (2/964) xk6891 2011-09-29 2011-09-30 13:05:41 by xk6891
[ADF/Dal ] [已完结]请问虫友们哪位有可以消ADF虚频的软件啊？ (2/446) lipeng87 2011-09-24 2011-09-30 11:40:22 by candyaaa
[Gaussian] [已完结]两个问题求教1.文献中所说unsaturated basis set，2.oniom中分层，基函数 (1/460) 亍寞 2011-07-03 2011-09-30 11:27:05 by lion0528
[量化新手 ] [已完结][关贴]求消虚频的方法。。。。。。 (1/352) 一起来化学 2011-09-29 2011-09-29 18:55:35 by 雨晨田木
[量化图形 ] [已完结]求助，这个图是怎么做出来的？ (1/389) 461018249 2011-09-29 2011-09-29 18:31:43 by 雨晨田木
[其他] [已完结]CCDC 中原子坐标有个问号 (2/266) guohui_Hao 2011-09-29 2011-09-29 11:10:29 by sprinaiv
[Gamess/ ] [已完结]关于vec的输入 (2/1475) 172304 2011-09-28 2011-09-29 08:14:19 by 172304
[Gamess/ ] [已完结]GAMESS 怎样加周期性边界条件 (2/378) xxh418 2011-09-28 2011-09-29 06:49:42 by xxh418
[其他] [已完结]谁会把两个EndNote导入一起？ (1/315) zhang727626 2011-09-28 2011-09-28 13:54:49 by lihb734
[其他] [已完结]厦大研究生招生1、化学软件2、电子结构理论与计算方法两个研究方向的区别 (3/970) meishere 2011-09-27 2011-09-28 11:27:39 by Joannaouc
[Gaussian] [已完结]Gaussian算吸收光谱出错问题请教 (8/1536) 晓玉儿 2011-09-26 2011-09-28 08:23:19 by 晓玉儿
[Gaussian] [已完结]求gaussview的linux版及安装指导谢谢 (1/2022) 幽田双净 2011-09-27 2011-09-27 19:01:14 by wuy069
[Gaussian] [已完结]Gaussian使用中的问题 (1/233) lywiailyw 2011-09-27 2011-09-27 18:59:41 by yongma2008
[Gamess/ ] [已完结]how to prepare the long chain input & how to get the optimized structure (1/407) fwang2011 2011-09-21 2011-09-27 16:12:51 by lennylv
[Gaussian] [已完结]求助机理 (1/275) happy111839 2011-09-27 2011-09-27 15:47:56 by sprinaiv
[Gamess/ ] [已完结]结构优化求教 (0/278) 172304 2011-09-27 2011-09-27 10:33:26 by 172304
[Gaussian] [已完结]Gassian找出过渡态来有做动力学数据 (2/826) 314202528 2011-06-01 2011-09-27 10:24:30 by xj544
[其他] [已完结]polyrate软件中configure怎么运行 (2/335) newtonnapo 2011-06-26 2011-09-27 10:15:29 by xj544
[Gaussian] [已完结]先出现2070错误，又出现2061错误 (1/253) beipiao616 2011-09-27 2011-09-27 09:15:15 by lihb734
[Gaussian] [已完结]单三重态能量居然一样    ( 1 2 ) (13/2226) 求学者@凤子 2011-09-22 2011-09-27 06:59:49 by mchen10
[Gaussian] [已完结]一些split-valenc基组的输入 (3/795) 313588908 2011-09-26 2011-09-27 00:22:38 by beefly
[Gaussian] [已完结]转动惯量计算 (0/391) rock0927 2011-09-26 2011-09-26 20:55:52 by rock0927
[Gaussian] [已完结]how to freeze the linear bend? (0/177) weishui03 2011-09-26 2011-09-26 20:20:37 by weishui03
[Gaussian] [已完结][关贴]103 报错 (3/466) kathy2008 2011-09-26 2011-09-26 19:38:24 by kathy2008
[Gaussian] [已完结]Pd(PhCN)2Cl2 (1/887) dld2006lidan 2011-09-26 2011-09-26 16:22:29 by quantumor
[Gaussian] [已完结]求助一片关于基组选择的期刊 (3/934) zszguangdian 2011-09-22 2011-09-26 16:13:39 by emmaxue
[Gamess/ ] [已完结]gamess 计算出错求教 (3/506) 172304 2011-09-23 2011-09-26 15:52:03 by 172304
[Gaussian] [已完结]使用混合基组进行优化 出错，请各位大虾指点！    ( 1 2 ) (14/2101) zzti314 2011-09-20 2011-09-26 10:42:43 by zzti314
[Turbomo ] [已完结]ORCA优化激发态出错 (3/1270) wzmn-1987 2011-09-26 2011-09-26 09:44:14 by wzmn-1987
[Gaussian] [已完结]高斯输出文件中的 SCF Done部分求解析 (1/1430) 会飞的种子 2011-09-26 2011-09-26 09:12:33 by wuy069
[Gaussian] [已完结]急求反应前吸附态优化方法 (0/232) herarysara 2011-09-26 2011-09-26 07:44:40 by herarysara
[Gaussian] [已完结]求帮忙用Gaussian下计算两个物质的参数 (2/381) alexwpch 2011-09-24 2011-09-26 01:57:26 by b97d
[Gaussian] [已完结]计算得到的频率的强度由哪个参数反映 (0/234) vigaryang 2011-09-25 2011-09-25 17:17:36 by vigaryang
[量化图形 ] [已完结]cube=(cards) cards 按什么标准设置？急求 (2/290) chuchu6816 2011-09-05 2011-09-25 15:08:23 by xuelinglei
[量化图形 ] [已完结]求助 怎样把siesta 输出的grid文件（只写文件）转化为 .cube文件，以便画图，谢了！ (0/485) xuelinglei 2011-09-25 2011-09-25 15:04:23 by xuelinglei
[Gaussian] [已完结]求解关于催化反应的吸附态优化问题。 (1/238) herarysara 2011-09-24 2011-09-25 13:32:03 by herarysara
[其他] [已完结]双原子或三原子小分子的激发态能级和结构的database (3/1258) xmdxn 2011-09-23 2011-09-25 13:07:18 by xmdxn
[Gaussian] [已完结]高斯计算 (6/502) 李倩1986 2011-09-23 2011-09-24 19:39:45 by 李倩1986
[ADF/Dal ] [已完结]请问Dalton的频率计算是数值梯度还是解析梯度的？ (0/234) jianqin 2011-09-24 2011-09-24 15:06:19 by jianqin
[Gaussian] [已完结]linux下安装Gaussian 03 (3/818) xiaozufeng 2011-09-23 2011-09-24 04:10:16 by asaka
[Gaussian] [已完结]怎样用gview看结果？？？ (1/294) astringent 2011-09-23 2011-09-23 16:50:52 by manson1998
[量化图形 ] [已完结]how can open the orca optout file with gaussview (2/438) astringent 2011-09-22 2011-09-23 15:05:25 by astringent
[Gaussian] [已完结]跪请大家教我如何用Gaussion计算拉曼，红外光谱，总是出错 (6/1085) 549536348 2011-09-22 2011-09-22 17:46:17 by 549536348
[Gaussian] [已完结]5金币求分子结构模拟图，有附件。多谢 (1/230) youyoutime 2011-09-22 2011-09-22 15:39:46 by youyoutime
[Gaussian] [已完结]5金币求三磷酸腺苷结构模拟图，有附图。多谢 (0/332) youyoutime 2011-09-22 2011-09-22 12:10:27 by youyoutime
[Gaussian] [已完结]急！！！高斯09算碘原子用什么基组？ (1/2332) haiyanzou 2011-09-19 2011-09-22 10:37:08 by 贵在坚持
[ADF/Dal ] [已完结]请大家帮忙看一下，关于有成单电子体系的输入文件和错误报告，该怎么修改？？ (1/375) fwenling0506 2011-09-16 2011-09-22 08:13:55 by fwenling0506
[Gaussian] [已完结]溶剂化效应审稿意见求助 (2/650) lihb734 2011-09-14 2011-09-21 21:56:23 by lihb734
[量化新手 ] [已完结]帮我看下我的分子内氢转移过渡态错在哪里？ (5/610) G03W 2011-09-13 2011-09-21 15:47:20 by jyzhao1981
[Gaussian] [已完结]开壳层优化，不收敛 (4/1059) sjjnew101 2011-09-20 2011-09-21 14:27:34 by sjjnew101
[Gaussian] [已完结]Gaussian每次运行之前都要重启电脑 (4/837) DHY19860208 2011-09-19 2011-09-21 13:10:39 by DHY19860208
[Gaussian] [已完结]关于Gaussian计算结果出现断键与虚频处理的问题 (1/627) cug_zhang 2011-09-20 2011-09-21 12:20:13 by fatpig8832
[Gaussian] [已完结]停在l1002.exe不动？ (3/752) zenghua63 2011-09-19 2011-09-21 09:38:38 by zenghua63
[Gaussian] [已完结]求问DFT-D方法怎么做？ (4/566) dlstella 2011-09-15 2011-09-21 09:35:05 by dlstella
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