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[热点] 0856材料求调剂 hyf hyf hyf 2026-02-28 刚刚
[Gaussian] [已完结]计算两个分子相互作用    ( 1 2 ) (14/2479) 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？ (4/923) A-303 2011-09-29 2011-10-03 08:41:01 by cxyuan09
[其他] [已完结]Flapping motion (0/592) 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？ (5/1791) 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？ (2/1517) 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 (1/404) 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 (2/452) voleyes 2011-09-29 2011-10-01 00:29:24 by vallen
[Gamess/ ] Gamess-US 究竟有多大？ (2/641) 寒雨人生 2011-09-30 2011-09-30 22:46:23 by 寒雨人生
[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…… (0/615) 寒雨人生 2011-09-30 2011-09-30 21:57:13 by 寒雨人生
[量化图形 ] 关于Gaussian View 中机组Basis set的问题 (0/1149) hollelry 2011-09-28 2011-09-30 15:55:51 by hollelry
[Gaussian] [已完结]求助 ：CP-DFT与CP-HF计算超极化率二者的区别？ (0/707) 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 (1/253) 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？ (3/688) 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 (2/975) 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？ (2/468) 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 (1/475) 亍寞 2011-07-03 2011-09-30 11:27:05 by lion0528
[其他] 【分享】本版专家yalefield推荐了一套灰常灰常可爱的基础科学书    ( 1 2 3 ) (评阅+3) (24/1767) yjcmwgk 2011-04-17 2011-09-30 10:50:21 by xiaojiong1
[量化新手 ] [已完结][关贴]求消虚频的方法。。。。。。 (1/367) 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？ (1/408) 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 (2/285) guohui_Hao 2011-09-29 2011-09-29 11:10:29 by sprinaiv
[Gaussian] 【求助】formchk出错    ( 1 2 3 ) (23/2511) 越走越远 2010-06-09 2011-09-29 10:52:43 by emmaxue
[Gamess/ ] [已完结]关于vec的输入 (2/1488) 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 (2/401) 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？ (1/330) zhang727626 2011-09-28 2011-09-28 13:54:49 by lihb734
[其他] 【求助】有用过SDD的同志，帮忙提供一个文献呗 (5/569) erylingjet 2010-12-30 2011-09-28 12:37:31 by ZJboy
[Gaussian] 【讨论】SDD的输入问题 (3/830) 3867826 2010-09-02 2011-09-28 11:37:07 by ZJboy
[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 (3/1026) meishere 2011-09-27 2011-09-28 11:27:39 by Joannaouc
[Gaussian] 量子化学半经验方法的缩写和全称对照(Updated 2010-APR-3)（转载） (2/623) yxk8712 2011-09-22 2011-09-28 08:35:33 by yxk8712
[Gaussian] [已完结]Gaussian算吸收光谱出错问题请教 (8/1576) 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 (1/2036) 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 (1/242) 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 (1/417) fwang2011 2011-09-21 2011-09-27 16:12:51 by lennylv
[Gaussian] [已完结]求助机理 (1/284) happy111839 2011-09-27 2011-09-27 15:47:56 by sprinaiv
[其他] CSD安装后运行有问题 (0/438) xiaozufeng 2011-09-27 2011-09-27 13:48:01 by xiaozufeng
[Gamess/ ] [已完结]结构优化求教 (0/285) 172304 2011-09-27 2011-09-27 10:33:26 by 172304
[Gaussian] （新手）用Gaussian算吸收谱的具体步骤 (0/405) 751596048 2011-09-27 2011-09-27 10:29:34 by 751596048
[Gaussian] [已完结]Gassian找出过渡态来有做动力学数据 (2/844) 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 (2/351) 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 (1/258) 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 ) (13/2335) 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 (3/825) 313588908 2011-09-26 2011-09-27 00:22:38 by beefly
[Gaussian] [已完结]转动惯量计算 (0/394) rock0927 2011-09-26 2011-09-26 20:55:52 by rock0927
[Gaussian] [已完结]how to freeze the linear bend? (0/182) weishui03 2011-09-26 2011-09-26 20:20:37 by weishui03
[Gaussian] [已完结][关贴]103 报错 (3/487) kathy2008 2011-09-26 2011-09-26 19:38:24 by kathy2008
[Gaussian] [已完结]Pd(PhCN)2Cl2 (1/891) 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 (3/969) zszguangdian 2011-09-22 2011-09-26 16:13:39 by emmaxue
[Gamess/ ] [已完结]gamess 计算出错求教 (3/526) 172304 2011-09-23 2011-09-26 15:52:03 by 172304
[其他] 求大牛联系方式 (0/254) dreamtrace 2011-09-26 2011-09-26 13:16:53 by dreamtrace
[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 ) (14/2187) zzti314 2011-09-20 2011-09-26 10:42:43 by zzti314
[Turbomo ] [已完结]ORCA优化激发态出错 (3/1301) wzmn-1987 2011-09-26 2011-09-26 09:44:14 by wzmn-1987
[Gaussian] 高斯公司的黑名单网站 (1/1430) voleyes 2011-09-26 2011-09-26 09:43:01 by beefly
[Gaussian] [已完结]高斯输出文件中的 SCF Done部分求解析 (1/1440) 会飞的种子 2011-09-26 2011-09-26 09:12:33 by wuy069
[Gaussian] oniom中配体分子的amber力场 (4/1078) helitrope 2011-09-24 2011-09-26 08:41:58 by helitrope
[Gaussian] [已完结]急求反应前吸附态优化方法 (0/241) 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 (2/404) 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 (0/240) 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 (2/318) 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！ (0/495) 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。 (1/249) 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 (3/1309) xmdxn 2011-09-23 2011-09-25 13:07:18 by xmdxn
[Gaussian] 能量震荡 (11/1576) renxingye 2011-09-16 2011-09-25 06:41:36 by zhficcas
[Gaussian] [已完结]高斯计算 (6/529) 李倩1986 2011-09-23 2011-09-24 19:39:45 by 李倩1986
[其他] 【悲恸】悲剧了……算完了才发现被人算过了    ( 1 2 3 ) (评阅+5) (23/2036) yjcmwgk 2011-01-03 2011-09-24 18:44:51 by ghcacj
[Gaussian] 请问大家消虚频有什么好软件或者好方法吗 (6/1235) chiweijie 2011-09-12 2011-09-24 15:08:58 by 游子8921
[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？ (0/241) jianqin 2011-09-24 2011-09-24 15:06:19 by jianqin
[其他] 飞龙掌血抗A型流感病毒活性的鉴定 (0/245) 即将—毕业 2011-09-24 2011-09-24 11:05:32 by 即将—毕业
[Gaussian] 【求助】求助32位Linux下的gaussian 03 软件    ( 1 2 ) (12/1046) fqwubo 2010-05-25 2011-09-24 04:50:55 by love5264
[Gaussian] [已完结]linux下安装Gaussian 03 (3/857) xiaozufeng 2011-09-23 2011-09-24 04:10:16 by asaka
[Gaussian] [已完结]怎样用gview看结果？？？ (1/301) 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 (2/466) astringent 2011-09-22 2011-09-23 15:05:25 by astringent
[Gaussian] [求助] 计算红外光谱 (3/558) suntiemin8998 2011-09-20 2011-09-22 21:41:00 by suntiemin8998
[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 (6/1119) 549536348 2011-09-22 2011-09-22 17:46:17 by 549536348
[Gaussian] 溶剂化模型 (4/2350) haibo66878779 2011-08-14 2011-09-22 17:34:12 by sxguoch
[Gaussian] [已完结]5金币求分子结构模拟图，有附件。多谢 (1/236) youyoutime 2011-09-22 2011-09-22 15:39:46 by youyoutime
[量化图形 ] multiwfn图像输出问题 (4/1110) 568268772 2011-09-21 2011-09-22 13:53:16 by sobereva
[Gaussian] 急！！！求助反应中溶剂化效应的数据处理 (0/366) sxguoch 2011-09-22 2011-09-22 12:11:30 by sxguoch
[Gaussian] [已完结]5金币求三磷酸腺苷结构模拟图，有附图。多谢 (0/338) 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？ (1/2345) 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？？ (1/393) 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 (2/660) 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？ (5/644) G03W 2011-09-13 2011-09-21 15:47:20 by jyzhao1981
[Gaussian] [已完结]开壳层优化，不收敛 (4/1091) 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 (4/864) 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 (1/650) cug_zhang 2011-09-20 2011-09-21 12:20:13 by fatpig8832
[Gaussian] 【讨论】高斯03与高斯98计算PCM的输出结果？ (1/329) TaoB 2010-05-12 2011-09-21 11:16:25 by 掀起书页的风
[Gaussian] [已完结]停在l1002.exe不动？ (3/765) 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？ (4/616) dlstella 2011-09-15 2011-09-21 09:35:05 by dlstella
[Gaussian] [已完结]如何利用高斯计算磁耦合常数 (1/485) zch_86918 2011-09-20 2011-09-20 20:33:56 by lihb734
[其他] [已完结]这句话怎么个理解？这个能量怎么计算？ (6/926) ludeng8710 2011-09-20 2011-09-20 19:53:32 by zhangmt
[Gamess/ ] [已完结]gamess 计算中止，什么原因？ (5/819) 172304 2011-09-19 2011-09-20 19:50:28 by 172304
[量化新手 ] [已完结][关贴]本人新手，谢谢各位大侠指教。。。。。。关于基组问题 (3/544) 一起来化学 2011-09-20 2011-09-20 19:37:59 by ahehyh
[Gaussian] 投票:  [关贴]量化博士就业方向调查！ (1/298) tangbaowei 2011-09-17 2011-09-20 18:55:34 by yoghurt117
[其他] [已完结][关贴]求文献 (3/372) 幽田双净 2011-09-20 2011-09-20 16:48:44 by 幽田双净
[Gaussian] [已完结]新手，献大洋求Gaussian高手帮忙~！！~！~！大伙儿可进来瞧瞧，感激不尽 (9/1260) hollelry 2011-09-14 2011-09-20 16:20:08 by zhangmt
[Gamess/ ] [已完结]scf不收敛，怎么办 (0/1263) 172304 2011-09-20 2011-09-20 15:03:12 by 172304
[Gaussian] [已完结]高斯算蛋白质频率求助 (3/562) kkym0916 2011-09-14 2011-09-20 14:46:36 by kkym0916
[Gaussian] [已完结]gaussian 03安装软件及使用教程 (2/2421) zhulj 2011-06-24 2011-09-20 13:51:08 by chromiumion
[量化新手 ] [已完结]请大侠告诉我1，2-丙二醇的分子动力学直径大小，谢谢 (0/495) suoyingzha 2011-09-20 2011-09-20 10:31:49 by suoyingzha
[其他] [已完结]看看这个分子叫什么 (0/228) chiweijie 2011-09-20 2011-09-20 09:55:03 by chiweijie
[量化新手 ] [已完结]分子的不同旋转异构体 (0/335) jwell 2011-09-20 2011-09-20 09:40:17 by jwell
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