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[热点] 推荐一本书 zxl1021 2026-01-15 刚刚
H-A键型指数法和对分析技术，原子类型指数法 2 (评阅-2) (1/364) vdmzsfj 2008-05-26 2008-06-11 23:00:04 by vdmzsfj
［求助］如何构建50％（体积分数）的乙醇／水溶剂 2 (0/106) cloudsea163 2008-06-11 2008-06-11 19:29:53 by cloudsea163
[Gaussian] 【求助】gaussian 03 linux版本在哪里可以下载呀？ (0/527) liuzhencc 2008-06-11 2008-06-11 14:57:17 by liuzhencc
[Gaussian] [求助] 何读取HOMO-LUMO 能级的数据阿 (6/928) wjxu_59 2008-06-10 2008-06-11 12:36:12 by wjxu_59
[Gaussian] 【求助】请教周期性计算的小问题(怎么没人回答啊 2 (0/78) wanshidaji 2008-06-11 2008-06-11 11:42:05 by wanshidaji
[Gaussian] 【求助】奇怪的终止? (9/730) su571 2008-06-06 2008-06-11 10:41:35 by zzgyb
【求助】怎样利用Delauney simplices计算Voronoi cell？ 20 (0/104) issp-hao 2008-06-11 2008-06-11 08:10:00 by issp-hao
[Gaussian] [求助]两种优化方法不知道用哪个！ (5/243) 虚谦 2008-06-07 2008-06-10 21:24:54 by 虚谦
[Gaussian] 【求助】各种计算方法的校正因子数据表 3 (3/324) wanshidaji 2008-06-03 2008-06-10 17:30:13 by wxjbuilder
[Gaussian] 【求助】 高斯中的电荷分布 和scf=tight? (1/179) ideal2007 2008-06-10 2008-06-10 17:27:09 by wxjbuilder
[Gaussian] 【求助】如何通过Gaussianview获得电子云分布图 2 (8/1442) qktscdx 2008-06-06 2008-06-10 16:32:35 by tsihu
[Gaussian] [求助] Mulliken populations 的意思？（有金币给）[解决] (2/240) spkeey 2008-06-08 2008-06-10 09:55:51 by spkeey
【求助】怎样利用Delauney simplices计算Voronoi cell？ 20 (0/96) issp-hao 2008-06-10 2008-06-10 08:14:41 by issp-hao
[Gaussian] 【求助】关于轨道的小问题（完成） 2 (4/304) wanshidaji 2008-06-09 2008-06-10 01:07:13 by stractor
[求助] 有没有软件可以建立冰晶体 (0/83) happy030116 2008-06-09 2008-06-09 12:50:17 by happy030116
[Gaussian] [求助]大家看看这是不是算结束了啊 (5/238) huahua1981 2008-06-08 2008-06-09 09:22:46 by huahua1981
[Gaussian] [求助]BSSE关键词，写在哪里？ (0/158) ems 2008-06-08 2008-06-08 22:29:52 by ems
[求助]hyperchem 建立晶体表面问题 (0/102) happy030116 2008-06-08 2008-06-08 21:56:16 by happy030116
[Gaussian] 【求助】激发态优化出错原因 (0/202) ppshanshanqiu 2008-06-06 2008-06-08 21:22:32 by ppshanshanqiu
[Gaussian] 【求助】Cis优化一直不能收敛，也没有出错，该怎么办！ (4/263) vividelife 2008-06-06 2008-06-08 11:59:32 by vividelife
[Gaussian] [求助]gaussian出错，L804错误，请高手帮忙？ (5/1218) bingfei101 2008-06-07 2008-06-08 10:58:55 by bingfei101
【求助】用hyperchem给蛋白质分子加上一个periodic box (5/360) veralee01 2008-06-06 2008-06-06 23:10:46 by dongping001
[Gaussian] 【求助】TD－DFT方法计算出来的结果怎么作出相应的紫外吸收谱图 (5/468) ppshanshanqiu 2008-06-05 2008-06-06 17:06:29 by tsihu
［求助］计算结果的势能值为正？ (3/374) gamma337 2008-05-26 2008-06-06 15:54:53 by honghuzlj
[Gaussian] 使用gaussian03---Exploring Chemistry with Electronic Structure Methods 英文原版 (17/1183) zyan988 2008-04-30 2008-06-06 15:19:40 by liboyang
[Gaussian] 【求助】G03W C01 双核问题！ (4/319) 000xiaozhiyin 2008-06-06 2008-06-06 13:39:01 by qchem
[Gaussian] [求助]温度的提升对吸收谱图的影响 (2/184) tsihu 2008-06-03 2008-06-06 09:43:18 by tsihu
[Gaussian] 【求助】两种方法算为什么有一种不收敛 (8/568) 皓儿165 2008-06-04 2008-06-06 09:39:40 by 皓儿165
[Gaussian] 【求助】gaussian计算，输出文件中，能量的读取问题。 9 (8/1195) majun04 2008-05-17 2008-06-06 05:15:12 by zhangsky8812
[Gaussian] 【求助】计算cisplatin的参数时，程序报错原因？ (1/95) acdmail1 2008-06-05 2008-06-05 20:15:26 by acdmail1
[Gaussian] [求助]溶剂条件下优化问题 (9/1018) zhaoguodong 2008-03-24 2008-06-05 19:10:23 by 红枫叶688
[Gaussian] [求助] 关于分子能量的计算与处理 (7/774) tsihu 2008-04-07 2008-06-05 18:56:52 by 红枫叶688
[Gaussian] 【求助】高斯输出文件的数据分析资料    ( 1 2 ) 7 (14/1064) wanshidaji 2008-04-17 2008-06-05 17:46:20 by 红枫叶688
[Gaussian] 【求助】计算单点能时，L913出错怎么办？ 5 (评阅-5) (8/1583) abc6394490 2008-05-11 2008-06-05 16:42:40 by 红枫叶688
[Gaussian] [求助]如何在gaussianview中设置氢键    ( 1 2 ) (11/2074) 36du 2008-05-14 2008-06-05 16:01:27 by 红枫叶688
[Gaussian] 【求助】有关密度泛函的几个小问题 (6/585) emily66 2008-05-07 2008-06-05 15:58:04 by 红枫叶688
[Gaussian] 【求助】Au簇固定优化的问题 (2/151) nyzhaoyin 2008-06-05 2008-06-05 15:54:15 by nyzhaoyin
[Gaussian] 【求助】B3LYP优化结构出错 (5/612) junqiaod 2008-03-18 2008-06-05 15:38:55 by 红枫叶688
[Gaussian] [求助]如何算一个反应中不同过渡态的比例? 1 (1/117) zhangji3013 2008-05-29 2008-06-05 14:16:48 by zhangji3013
[Gaussian] 【求助】关于激发态优化 (0/176) ppshanshanqiu 2008-06-05 2008-06-05 10:36:59 by ppshanshanqiu
[Gaussian] 【求助】cis优化的时候 哪个能量是激发态能量 (3/576) python9527 2008-06-04 2008-06-05 09:57:43 by tracy_wangrui
[Gaussian] 【求助】优化Au簇 (4/334) nyzhaoyin 2008-06-04 2008-06-05 09:40:21 by nyzhaoyin
[求助]CPMD中格子构建问题 (3/300) suny2005 2008-04-25 2008-06-05 08:57:44 by suny2005
如何补充pdb文件里缺失的重原子 (1/155) tecpenguin 2008-06-04 2008-06-05 08:26:15 by jilinjohn
[Gaussian] 求助这样的体系该选什么方法和基组 (1/111) wjg0302 2008-06-05 2008-06-05 04:02:04 by huangry2006
[求助]通过经典分子动力学计算，能求出熵吗？ 5 (2/266) abinitio 2008-06-03 2008-06-04 22:15:57 by abinitio
[Gaussian] [求助]加电场不收敛 (1/179) huahua1981 2008-05-29 2008-06-04 20:14:28 by huahua1981
[Gaussian] 救助Gaussianview软件？ (0/148) chenjing4210 2008-06-04 2008-06-04 20:02:29 by chenjing4210
[Gaussian] 请教一个Gaussian的小问题 (2/140) hankun88 2008-05-31 2008-06-04 17:29:15 by 282060290
[Gaussian] [求助] 高斯运算问题 (1/188) yuguotianqing 2008-05-30 2008-06-04 16:14:58 by qktscdx
[Gaussian] [求助]高斯关掉以后怎么继续上次的计算 (9/2962) lcl211 2008-05-21 2008-06-04 16:01:29 by qktscdx
[Gaussian] [求助]在高斯计算分子结构中,如何标记某个原子的电荷?? (1/198) hczheng899 2008-04-04 2008-06-04 10:41:08 by 红枫叶688
[Gaussian] [求助]还是L9999 (4/678) su571 2008-04-02 2008-06-04 10:39:21 by 红枫叶688
[Gaussian] 【求助】关于LANL2DZ 对于Cu的NBO 分析感觉有点问题， (3/384) abin21 2008-04-05 2008-06-04 10:02:51 by 红枫叶688
[Gaussian] [求助]怎样求算原子对轨道的贡献    ( 1 2 ) (18/1243) Sunny608 2008-04-03 2008-06-04 09:55:14 by 红枫叶688
[Gaussian] 【求助】DFT和MP2计算结果不一样怎么办 (6/746) kaluoyi2008 2008-06-03 2008-06-04 09:51:05 by kaluoyi2008
[Gaussian] [求助]计算一个分子的电子亲和能怎么是负值 (6/779) tpp001 2008-05-20 2008-06-04 09:23:35 by 红枫叶688
[Gaussian] [求助] HOMO轨道图形如何保存 (7/1080) gaohongmei128 2008-05-18 2008-06-04 09:12:48 by 红枫叶688
[建议]关于CPMD的讨论 (4/517) suny2005 2008-05-04 2008-06-04 00:28:33 by znet0201
[Gaussian] [求助]几种DFT方法的区别？ (2/299) spkeey 2008-06-03 2008-06-03 22:13:35 by jghe
[Gaussian] 【求助】关于计算fukui函数的问题。 (2/234) saphir 2008-05-20 2008-06-03 21:58:47 by 红枫叶688
[Gaussian] [求助]:怎样得到分子的合理几何构型呢 (4/527) sllmnls 2008-05-29 2008-06-03 20:06:57 by 红枫叶688
[Gaussian] 【求助】弥散函数 (4/649) songp295 2008-05-28 2008-06-03 19:20:59 by songp295
[ChemOff ] 【求助】比chem3D精度更高，但上手不复杂的软件 (5/618) shanfeng7872 2008-05-25 2008-06-03 17:35:38 by 红枫叶688
【求助】我想用gromacs作动力学模拟，linux是redhat9，在虚拟机下如何安装！！ 5 (1/198) jlp315 2008-05-24 2008-06-03 17:12:13 by tecpenguin
[求助]在网站下载了gromacs-3.3.3可是根本就不会安装 (5/596) tpp001 2008-05-26 2008-06-03 16:57:32 by tecpenguin
[Gaussian] 【求助】关于构造第一原理力场 10 (0/95) loser2007 2008-06-03 2008-06-03 16:16:37 by loser2007
【讨论】哪个软件最适合熔盐体系做分子动力学模拟 (2/154) abc6394490 2008-05-27 2008-06-03 16:05:10 by y1ding
[Gaussian] 【求助】GAUSSVIEW绘制锐钛矿晶体结构 (2/678) wanshidaji 2008-06-02 2008-06-03 08:54:01 by ustc
[Gaussian] 【求助】计算出的过渡态能量比中间体低有可能吗？ (6/653) liweiyi123456 2008-05-26 2008-06-03 08:51:04 by 282060290
[Gaussian] 【求助】单点能 20 (2/272) loser2007 2008-06-02 2008-06-03 02:18:07 by lsl6585
[Gaussian] [求助] Δeinter 包含了 Δetherm 吗？ (1/159) ems 2008-06-01 2008-06-02 22:03:48 by ems
【求助】如何评价autodock的结果？ (2/288) lifei_dut 2008-06-01 2008-06-02 21:01:36 by lifei_dut
【求助】用什么软件计算分子大小 (7/576) easthdm 2008-05-29 2008-06-02 18:32:55 by userhung
[Gaussian] 【求助】算三重激发态发射光谱的能量如何算？ 3 (0/453) jap 2008-06-02 2008-06-02 17:04:41 by jap
[Gaussian] [求助]高斯文件转换成MS文件 (2/351) lcl211 2008-06-01 2008-06-01 19:31:46 by jjf_sxnu
【讨论】初级菜鸟学习Linux和Gromacs的经历入门篇（一） (10/1082) qugm110 2008-05-29 2008-05-31 21:42:29 by fdtdpc
[Gaussian] Gaussian紧急求助！ (4/383) hankun88 2008-05-30 2008-05-31 20:16:13 by hankun88
[Gaussian] 【求助】请教一个小问题 (4/375) 皓儿165 2008-05-27 2008-05-31 12:40:49 by 皓儿165
[Gaussian] 【求助】求稀土能级图中各个能级的能量 (1/220) lixiaona158 2008-05-31 2008-05-31 09:56:09 by beefly
【求助】请帮忙计算图片中物质的熔点和热稳定性 15 (3/358) ntiq 2008-05-28 2008-05-30 23:17:23 by ntiq
【求助】新人发帖，说一说自己的郁闷----用autodock跑出了一个2G大的dlg结果。 (5/528) foradun 2008-05-30 2008-05-30 21:46:05 by foradun
[Gaussian] 【求助】用Guassian可以算一个化合物的三重态能级吗 5 (6/587) liushui21 2008-05-29 2008-05-30 08:44:30 by liushui21
[Gaussian] 【讨论】关于gauss泛函的一个小讨论！ 4 (2/192) suntao1982 2008-05-28 2008-05-29 23:40:39 by lsl6585
[Gaussian] [求助]高斯中怎么看电子跃迁的成分占的百分比? (3/697) tracy_wangrui 2008-05-26 2008-05-29 16:03:55 by tracy_wangrui
[Gaussian] 【求助】如何计算原子体积以及原子的偶极距 (2/325) masterbug 2008-05-28 2008-05-29 12:14:40 by masterbug
【求助】分子动力学时间步长 4 (3/919) gamma337 2008-05-27 2008-05-29 09:31:25 by leongxf
［求助］为什么蛋白质的总电荷不用必须为0？ (1/291) gwdavid 2008-05-27 2008-05-29 08:53:13 by gwdavid
[Gaussian] 【求助】如何计算化合物种每个原子每层的spd轨道电子半径的 (1/183) mutou1111111 2008-05-29 2008-05-29 01:31:41 by mutou1111111
[Gaussian] [求助]：freq计算，L801出错 (0/227) zhangrobber 2008-05-28 2008-05-28 20:39:37 by zhangrobber
[Gaussian] [求助]guassian中用volume计算输出的半径是什么半径 (评阅+2) (1/279) tpp001 2008-05-28 2008-05-28 20:37:03 by tpp001
[Gaussian] 【求助】用gaussview软件打开gjf文件出错 (2/414) veralee01 2008-05-28 2008-05-28 17:36:00 by veralee01
[求助]关于sybyl、创腾公司代理软件购买    ( 1 2 ) 4 (14/1260) 童心 2008-05-16 2008-05-28 14:53:46 by tjegg
【求助】用于大气化学模式研究的常用化学动力学模拟软件 1 (0/133) flyinsky878 2008-05-28 2008-05-28 13:00:47 by flyinsky878
[Gaussian] 【求助】请教基组小问题 (8/538) wanshidaji 2008-05-27 2008-05-28 10:31:45 by bingfei101
[Gaussian] 【求助】高斯运算TD的问题 (5/858) yuguotianqing 2008-05-27 2008-05-27 21:38:38 by yuguotianqing
[Gaussian] 【求助】如何计算一个羟丙哌嗪内的分子内氢键能 (2/251) shaoheng86 2008-05-23 2008-05-27 16:36:08 by ustc
[Gaussian] [求助]#gfinput iop(6/7=3) 表示什么意思？是做什么用的？谢谢！ (0/995) 友风 2008-05-27 2008-05-27 09:41:23 by 友风
[求助]给我的课题提下意见    ( 1 2 ) (10/899) coolter2001 2008-03-17 2008-05-27 09:23:09 by coolter2001
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