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    [热点] 溴的反应液脱色 18232227466 2026-01-15 刚刚
    [Gaussian] [求助]如果ABCD分四段的BSSE作出来的能量算哪个？ 1 (2/153) spkeey 2008-09-12 2008-09-16 11:06:00 by spkeey
    免费下载Theory of Simple Liquids, Third Edition (3/362) wqd198686 2008-08-23 2008-09-15 19:49:12 by wuchenwf
    求助（mateerials explorer)方面的问题 (评阅-2) (1/221) lyanmin1112 2008-07-24 2008-09-15 17:47:47 by linlin1011
    [Gaussian] 【求助】计算无缘无故的中途自动关闭，是怎么回事 (3/775) xiaogang06 2008-09-08 2008-09-15 17:25:35 by xiaogang06
    [Gaussian] 【求助】请教高手指点：OpenSUSE 11.0 支持 g03 稳定性和速度如何？ (8/345) lxiaoq 2008-09-14 2008-09-15 16:23:42 by wgpig
    求助：氢键作用及反应热计算 (0/145) elexware 2008-09-15 2008-09-15 10:31:33 by elexware
    电子极化度 (0/59) zxbo1985 2008-09-15 2008-09-15 10:07:35 by zxbo1985
    [Gaussian] 【求助】分子结构优化、能量最小化命令输入 (3/590) xd200620940 2008-09-13 2008-09-14 11:10:38 by spkeey
    【求助】谁能教我用cmd.exe执行程序啊 (2/149) shenaifang905 2008-09-03 2008-09-14 08:47:02 by chenyx329
    [Gaussian] 【求助】请问做吸收光谱时找HOMO和LUMO能量在哪里找? (5/552) nxf_2008 2008-09-10 2008-09-14 07:35:34 by nxf_2008
    [求助]关于gromacs中RDF的计算 (3/711) suny2005 2008-09-01 2008-09-13 22:10:26 by glai8818
    [Gaussian] 【求助】HOMO-LUMO GAP 的 问题 (1/247) zhaideming 2008-09-13 2008-09-13 21:46:43 by jghe
    [Gaussian] 【求助】团簇的问题 (0/102) zhaideming 2008-09-13 2008-09-13 20:38:59 by zhaideming
    [Gaussian] gaussian 菜鸟请教！ (评阅-2) (3/161) sttyujun 2008-09-13 2008-09-13 19:57:17 by weishenme
    [Gaussian] 【求助】在gaussian中优化一个中间产物，但在优化后却又回到了反应物。请问该怎么做？ (5/599) pengjuan296 2008-09-09 2008-09-13 17:21:53 by mscic
    [Gaussian] 求助：如何继续中断了的Gaussian03计算？ (评阅-2) (4/665) chenjing4210 2008-09-11 2008-09-13 09:07:30 by 農貓
    [Gaussian] [求助]关乎高斯并行计算    ( 1 2 ) (12/844) lingchiyu 2008-09-10 2008-09-13 08:02:03 by 農貓
    [Semi-em ] [求助]使用AM1优化总是死掉。 (2/158) wangliyun 2008-09-12 2008-09-12 21:31:43 by greatqi
    [Gaussian] 【求助】优化结构计算时间太长怎么办？ (9/968) zhangdi6802 2008-09-10 2008-09-12 21:31:02 by spkeey
    [Gaussian] 【求助】运行高斯小问题，亟待解决 (6/1235) wanshidaji 2008-09-12 2008-09-12 21:20:48 by spkeey
    [Gaussian] 【求助】计算罗丹明B的前线电子密度 5 (2/205) shuzhongaoyou 2008-09-11 2008-09-12 20:28:03 by jghe
    [Gaussian] [求助]激发态S1态的Mulliken电荷分布 (7/501) tracy_wangrui 2008-06-04 2008-09-12 17:13:01 by ppshanshanqiu
    [Gaussian] 【求助】基组中有一些带星号的基组怎么解释? (3/1405) nxf_2008 2008-09-07 2008-09-12 13:13:29 by qingchunsuiyue
    [Gaussian] 【求助】关于较大分子的结构优化    ( 1 2 ) (15/1071) 皓儿165 2008-05-05 2008-09-12 11:29:33 by liyongxiu
    [Gaussian] 请帮我看看环辛四烯二负离子的输入问题 3 (1/158) 纸飞机 2008-09-12 2008-09-12 11:05:16 by tpp001
    [交流讨论]关于膜蛋白能量最小化的问题 (2/224) zhlrui 2008-09-10 2008-09-12 10:54:56 by zhlrui
    【求助】 Viewerpro (1/114) effi903 2008-09-02 2008-09-11 19:38:39 by hakuna
    [Gaussian] 【求助】Gaussian过渡态计算l1110的时候自动跳出 1 (2/240) 阿扑西林 2008-09-06 2008-09-11 16:48:00 by flyover08
    [Gaussian] 【求助】gaussian计算中遇到分子轨道展开系数的问题。 (2/475) majun04 2008-09-07 2008-09-11 16:37:37 by flyover08
    [Gaussian] 【求助】Gaussian中加电场 (3/1002) xiekf1985 2008-09-04 2008-09-11 11:23:25 by yuan888
    【求助】请教大家如何画类似能量地形图的结构变化图(有效日期至2009年9月9日) (8/517) 头头 2008-08-05 2008-09-11 10:08:40 by sallyvictor
    【求助】Hyperchem视频教程 (0/201) wllsz 2008-09-11 2008-09-11 10:05:36 by wllsz
    [Gaussian] [求助】 优化含有多个金属中心的体系有什么好的办法？ (金币≥2)(3/47) lixiaona158 2008-09-10 2008-09-11 09:02:44 by alick1102
    【求助】如何将两个分子结构的sdf文件合并成一个文件？ (4/906) weier1980 2008-09-10 2008-09-11 08:48:05 by weier1980
    [Gaussian] 同志们用nbo电荷可以算电荷转移（charge -transfer)么?非常急！谢谢 (评阅-2) (2/616) zhaolz 2008-09-08 2008-09-11 08:25:00 by zenzhiwen163
    [Gaussian] COCl2中的π键数目？ (评阅-2) (1/470) hbnuwangshuling 2008-09-10 2008-09-10 18:41:11 by alick1102
    [Gaussian] [求助]CCSD 计算单点的时间耗费？[解决] (1/186) spkeey 2008-09-10 2008-09-10 18:37:58 by alick1102
    【求助】粗粒化模型的相变问题 (0/114) franklike 2008-09-10 2008-09-10 17:43:21 by franklike
    [Gaussian] 【求助】如何在gaussianview里比较直观的看HOMO和lumo (2/340) 皓儿165 2008-09-10 2008-09-10 15:57:58 by 皓儿165
    [Gaussian] 【求助】咨询 Gaussian 03W的价格 (4/509) ouyang223 2008-09-04 2008-09-10 14:20:20 by quantum2007
    [Gaussian] 【求助】有机大分子在不同溶剂中和不同的金属配位，计算什么东东可以解释啊？ (0/82) tengqf 2008-09-10 2008-09-10 11:04:08 by tengqf
    [Gaussian] [求助]如何使用高斯计算苯环亲电取代过程中的sigma络合物 2 (0/183) ghcacj 2008-09-10 2008-09-10 10:32:05 by ghcacj
    [Gaussian] 【求助】急求，标准摩尔焓的计算 (1/194) 北京一叶567 2008-09-08 2008-09-10 08:55:44 by liliracial
    [Gaussian] 求助：怎么优化结果还是不能导入GView？ (5/420) zhangdi6802 2008-09-08 2008-09-09 20:08:38 by zhangdi6802
    [求助]计算氢键时出错 (2/256) suny2005 2008-09-09 2008-09-09 17:53:33 by gromacs
    【求助】如何得到一个分子的SDF？ (2/303) suny2005 2008-09-09 2008-09-09 17:53:03 by gromacs
    [求助]：tinker高手，这是什么意思？ 2 (0/270) shenaifang905 2008-09-09 2008-09-09 15:23:35 by shenaifang905
    [求助]关于碳纳米管的rebo势 (2/177) destroyall 2008-09-09 2008-09-09 13:45:44 by destroyall
    [Gaussian] Gaussian 03中，看分子轨道时，红色和绿色各代表什么意思？ (评阅-2) (9/2578) adamm 2008-03-14 2008-09-09 13:20:22 by sandycug
    MD入门教程 (评阅+2) (3/347) bencao2000 2008-08-22 2008-09-09 09:21:12 by fansw1129
    [Gaussian] [求助]gaussian计算时，对称性的描述 (1/208) hbnuwangshuling 2008-09-09 2008-09-09 08:40:48 by hairan
    [Gaussian] [求助]优化过程中的输出坐标？ (2/134) hbnuwangshuling 2008-09-07 2008-09-09 08:34:11 by hbnuwangshuling
    【求助】继续请教周期性边界问题 (9/761) 素婕求学 2008-08-15 2008-09-09 04:51:56 by 素婕求学
    [Gaussian] 【讨论】计算过渡态，都要用开壳层吗？ 6 (5/762) 我不是马甲！ 2008-09-06 2008-09-09 00:24:57 by alick1102
    [Gaussian] 【求助】如何计算激发态电位 (0/219) jorhelwzh 2008-09-08 2008-09-08 21:53:07 by jorhelwzh
    [Gaussian] gaussian激发态计算出错 (评阅-2) (4/440) blackwind 2008-08-07 2008-09-08 21:34:37 by Roseshu
    [Gaussian] 求助：Gaussian03优化叔丁基苯出错！ (评阅-2) (6/319) chenjing4210 2008-09-08 2008-09-08 18:43:37 by chenjing4210
    [Gaussian] [求助]想得到曲线吸收峰图 2 (3/270) ducer001 2008-09-06 2008-09-08 15:41:06 by ducer001
    [Gaussian] [求助]高斯与MS的区别 (0/137) lcl211 2008-09-08 2008-09-08 15:23:56 by lcl211
    [ChemOff ] 在Chem3D中如何进行分子模拟和分子对接？ (评阅-2) (3/531) 铁剑琴心 2008-09-07 2008-09-08 14:47:15 by 铁剑琴心
    [Gaussian] 【求助】g03计算意外停了和giew309安装问题 (1/185) 学员v1REDw 2008-09-08 2008-09-08 10:32:06 by liliracial
    [Gaussian] 【求助】请教一个计算单点能问题 (5/463) yuhuobuku 2008-09-07 2008-09-08 10:20:25 by hairan
    [Gaussian] 同志们有用GAUSS算AIM电荷的么？ (评阅-2) (0/121) zhaolz 2008-09-08 2008-09-08 10:11:03 by zhaolz
    [Gaussian] 程序运行小问题 2 (评阅-2) (4/415) wanshidaji 2008-09-07 2008-09-07 20:46:53 by nxf_2008
    [Gaussian] 【求助】高斯软件可以计算出物质的电极电势E吗？ (2/176) zhangdi6802 2008-09-07 2008-09-07 20:09:45 by zhangdi6802
    ATK（atomistix tookit） QQ群 (1/40) yuan888 2008-09-07 2008-09-07 19:35:16 by 小木虫503
    ATK（atomistix tookit） QQ群 (0/21) yuan888 2008-09-07 2008-09-07 14:23:44 by yuan888
    [Gaussian] 如何在高斯文件中找扭转角 (评阅-2) (0/207) fairytale9687 2008-09-07 2008-09-07 13:00:11 by fairytale9687
    [Gaussian] [求助]弱结合分子的优化 (3/321) sophy8069 2008-09-06 2008-09-06 18:56:55 by hairan
    [Gaussian] 【求助】Gaussian03运行问题！ (4/529) chenjing4210 2008-09-02 2008-09-06 18:44:32 by hairan
    [Gaussian] 【求助】怎么会出现这样的问题？？ (1/125) zhaideming 2008-09-06 2008-09-06 18:23:09 by hairan
    [Gaussian] [求助]光吸收谱问题 (5/490) lcl211 2008-09-03 2008-09-06 12:50:15 by snoopyzhao
    [Gaussian] 【求助】关于NBO电荷数及原子轨道系数的计算及分析？ (1/399) tianyu211 2008-08-25 2008-09-06 10:27:52 by ghcacj
    [Gaussian] 【求助】作电子云分布等值线图 (4/510) mengsk 2008-09-01 2008-09-05 10:12:36 by jiagx
    [Gaussian] [求助]能用高斯计算得到优化后的三氧化二铝的几何构型吗？ (1/167) doublefeng 2008-09-04 2008-09-05 08:53:45 by liliracial
    [Gaussian] 【求助】结构优化后,怎样再利用优化的结构进行其他计算 (5/280) dols80 2008-09-02 2008-09-04 20:34:30 by jghe
    [Gaussian] 散金币求高手帮忙解决问题 5 (1/124) dingjunxia 2008-08-31 2008-09-04 17:17:24 by sophy8069
    【求助】如何构建表面活性剂在油水界面或是在气液界面上分子模拟体系 1 (1/147) yuefeng8050 2008-09-03 2008-09-04 13:38:18 by yuefeng8050
    [Gaussian] 【求助】计算过渡态出错，急！！！ 5 (5/496) 我不是马甲！ 2008-09-03 2008-09-04 11:15:12 by 我不是马甲！
    [求助]分子动力学优化结构的步骤 (5/1030) bioinflab 2008-07-27 2008-09-04 09:48:14 by chunwang
    【求助】小虫如何学习分子模拟 (3/414) hhh85610 2008-09-03 2008-09-03 22:13:28 by renwenpo
    [Gaussian] 【求助】请教各位高斯中如何构建簇啊?真诚希望各位能帮帮忙!多谢! (0/77) chenyidan 2008-09-03 2008-09-03 21:46:24 by chenyidan
    [Gaussian] 【求助】优化结果为什么不能导入Chem 3D？ (5/455) zhangdi6802 2008-08-29 2008-09-03 16:57:18 by xiaoke-aini83
    [Gaussian] 请问：如何根据光谱的log文件确定跃迁方式 4 (5/556) ducer001 2008-09-02 2008-09-03 16:32:56 by changjin
    [Gaussian] 【求助】CentOS下Gaussian03运算出错 (2/149) mouse720 2008-09-03 2008-09-03 16:08:57 by mouse720
    GROMACS 学习论坛【推荐给GROMACS用户】 (6/762) linxi1454 2008-06-28 2008-09-03 15:12:04 by creat
    请问如何得到蛋白质与药物之间的结合自由能 (0/106) jlz3278 2008-09-03 2008-09-03 13:26:36 by jlz3278
    在autogrid的时候出错？ (0/103) lifei_dut 2008-09-03 2008-09-03 13:11:03 by lifei_dut
    [Gaussian] 【求助】请教一下关于gaussian03使用linda进行多机并行的问题 (1/190) ma_chao 2008-08-21 2008-09-03 11:56:48 by ma_chao
    【求助】tinker高手，我的为什么出错 2 (3/224) shenaifang905 2008-09-02 2008-09-03 09:27:38 by shenaifang905
    [Gaussian] 【求助】Gaussian913问题 (0/81) gsf 2008-09-03 2008-09-03 09:24:29 by gsf
    [Gaussian] 【求助】谁能帮我解释一下键序？ (1/205) yuhuobuku 2008-09-02 2008-09-02 22:29:01 by jghe
    【推荐】免费同源模建软件——模拟蛋白侧链结构 (5/764) wjmed 2008-01-09 2008-09-02 14:43:17 by wgpig
    【求助】 谁有WHATIF软件的消息，可以提供的话万分感谢！！（赠送30金币） (0/240) masterbug 2008-09-02 2008-09-02 10:02:43 by masterbug
    【求助】自由边界条件    ( 1 2 3 ) (28/1225) honghuzlj 2008-03-25 2008-09-01 23:34:38 by cyyn2008cn
    [Gaussian] 请问关于gaussian计算红外谱图 (1/241) bingshuicola 2008-09-01 2008-09-01 21:54:54 by jghe
    [Gaussian] [求助】如何使用TDDFT-SOS 方法计算物质的二阶非线性光学极化率 10 (2/305) lixiaona158 2008-08-26 2008-09-01 21:52:16 by jghe
    [Gaussian] 小菜鸟请教各位大师 (4/408) xiaogang06 2008-08-31 2008-09-01 17:48:39 by tsihu
    [Gaussian] gaussian的问题 (1/146) quantum999 2008-08-31 2008-09-01 17:19:52 by quantum999
    结构因子 (2/175) dirtor 2008-09-01 2008-09-01 13:01:48 by bioinflab
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