24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅

管理团队 (金币库 106968 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86
10%最高出勤率

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
623758/63首页上一页565758596061下一页
全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急 40ms4Wlo4umh 2026-09-16 刚刚
[Gaussian] 【求助】如何计算第一超极化率 (2/713) 贾贾 2010-06-18 2010-06-19 11:51:08 by 贾贾
[Gaussian] 【求助】能隙 HOMU-LUMO (5/1726) zhaideming 2010-06-15 2010-06-19 10:19:57 by noeyedragon
[Gaussian] 【求助】问个初级问题。出错的原因是？ (4/806) gonemrc 2010-06-07 2010-06-19 08:22:35 by gonemrc
[Gaussian] 【求助】G03中cosmo的计算 (0/578) grape_0805 2010-06-18 2010-06-18 22:40:07 by grape_0805
[Gaussian] 【求助】布尔兹曼 分布 (0/698) caurabbit 2010-06-18 2010-06-18 20:33:04 by caurabbit
[Gaussian] 【求助】求Gaussian 03 E01 linux x64 (3/845) raidentony 2010-06-15 2010-06-18 20:13:02 by faqianliu
[Gaussian] 【求助】输入的结构坐标 (1/328) caozf 2010-06-18 2010-06-18 16:12:07 by yjcmwgk
[Gaussian] 【求助】IRC能量计算问题求助 (2/1383) liujodan 2010-06-18 2010-06-18 14:55:34 by zhangmt
[Gaussian] 【求助】gaussian计算IR谱图的纵坐标Epsilon有什么含义啊 (4/2284) bingyu8011 2010-05-13 2010-06-18 10:08:46 by bingyu8011
[Gaussian] 【讨论】Aug-cc-pVTZ-PP基组的用法 (4/3756) dukelr 2010-06-17 2010-06-18 10:05:22 by qzhaosdu
[Gaussian] 【讨论】自由水如何处理？ (0/247) agou8888 2010-06-17 2010-06-17 22:02:20 by agou8888
[Gaussian] 【求助】在linux下安装高斯的问题 (8/2386) vallen 2009-10-02 2010-06-17 20:38:54 by zhangmt
[Gaussian] 【求助】求问一下高斯势能面扫描716错误 (0/580) NUPT 2010-06-17 2010-06-17 19:11:23 by NUPT
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的partial charge distribution图？谢谢！ (1/722) ZhangXH 2010-06-16 2010-06-17 17:21:07 by libaozhen
[量化新手 ] 【求助】正确的初始结构是如何建立的？ (3/842) Hansongtao 2010-06-16 2010-06-17 16:58:16 by yyx19840628
[Gaussian] 【求助】哪位大侠投过 JCC 的期刊啊，帮忙给个主页的链接吧，多谢！ (8/5545) 子橙 2010-06-08 2010-06-17 15:16:31 by 子橙
[Molpro/ ] 【求助】关于Molpro的计算结果 (3/1276) hairan 2010-06-15 2010-06-17 14:18:19 by chrinide
[Turbomo ] [关贴]【求助】turbomole并行的问题    ( 1 2 ) (10/2615) sikasun 2010-04-16 2010-06-17 14:17:01 by pwzhou
[量化图形 ] 【求助】Gaussview可以直接导入Chem3D保存的Gauss/Gif文件吗？ (7/6418) gucz_xj 2010-06-15 2010-06-17 02:26:26 by gucz_xj
[Gaussian] 【求助】BSSE计算出错 (0/456) S07111072 2010-06-16 2010-06-16 15:35:25 by S07111072
[Gaussian] 【讨论】各位虫子们的高斯都是在windows 还是在linux下运行的 (9/2799) tiechong 2009-09-07 2010-06-16 15:23:13 by 王中学
[Gaussian] 【求助】软件问题 (4/604) hedan1215 2010-06-15 2010-06-16 14:38:28 by yyx19840628
[Gaussian] 【求助】L9999报错 (7/2396) Hansongtao 2010-06-15 2010-06-16 14:22:24 by yjcmwgk
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的局部电荷分布图？ (0/1028) ZhangXH 2010-06-16 2010-06-16 13:34:27 by libaozhen
[Gaussian] 【求助】Gaussian计算求助，价值帖赠送金币    ( 1 2 ) (12/2302) lyy880530 2010-06-09 2010-06-16 09:17:08 by yufengjiayou
[Gaussian] 【求助】L1报错 (4/1119) Hansongtao 2010-06-15 2010-06-16 08:49:55 by Hansongtao
[Gaussian] 【求助】单点能计算结果中的SCF的单位是Hartree吗? (3/818) Hansongtao 2010-06-14 2010-06-15 23:03:07 by 奔鲨
[Gaussian] 【求助】FRE 和OPT FRE计算结果 (5/934) jhliyi 2010-06-15 2010-06-15 15:50:42 by jhliyi
[Gaussian] 【求助】BSSE计算时出现这样的提示该如何解决？ (2/474) gnli 2010-06-14 2010-06-15 14:05:56 by hzfish
[Gaussian] 【求助】HOMU-LUMO 能隙的问题 (1/1239) zhaideming 2010-06-15 2010-06-15 13:06:11 by yjcmwgk
[量化图形 ] 【求助】怎么用GV建晶体结构算它的声子谱 (0/304) 哥是传说 2010-06-15 2010-06-15 11:05:48 by 哥是传说
[Gaussian] 【求助】求计算葡萄糖OH、CH键能的方法 (0/757) Hansongtao 2010-06-15 2010-06-15 10:41:41 by Hansongtao
[Gaussian] 【求助】关于Ground electronic state的SG的正负判断 (2/661) csfn 2010-06-14 2010-06-14 23:18:23 by beefly
[Gaussian] 【求助】优化后将断开的键连上，是否影响优化结果（在Gaussian view中） (4/1394) Hansongtao 2010-06-14 2010-06-14 22:22:38 by hlma_ustc
[Gaussian] [关贴]【求助】寻找过渡态的问题 (8/1792) lucky560 2010-06-10 2010-06-14 14:59:25 by piaoxue001
[量化新手 ] 【求助】反应物优化出错 (4/897) hedan1215 2010-06-13 2010-06-14 13:14:16 by viger87
[量化新手 ] 【求助】程序停在L103 (1/609) hedan1215 2010-06-14 2010-06-14 11:28:20 by yjcmwgk
[Gaussian] 【求助】CI coefficient expansion (1/422) xiaogang06 2010-06-13 2010-06-13 22:29:18 by lihb734
[Gaussian] 【求助】IRC计算问题 (1/611) liujodan 2010-06-12 2010-06-12 22:49:24 by erylingjet
[Gaussian] 【求助】mulliken轨道分析和nbo轨道分析有什么区别？ (0/866) domilar 2010-06-12 2010-06-12 17:52:12 by domilar
[Gaussian] 【求助】请问如何用高斯计算原子A上的homo lumo分量大小和电子云密度分量 (2/1475) wdali 2010-06-07 2010-06-12 15:44:14 by domilar
[Gaussian] 【求助】分子A和B的opt+freq结果不同 (2/1046) liuxianlv 2010-06-11 2010-06-12 13:17:52 by qzhaosdu
[Gaussian] 【求助】基态和激发态的 MILLIKEN 原子电荷 (0/311) sunhaitao 2010-06-12 2010-06-12 11:20:04 by sunhaitao
[Gaussian] 【求助】HOMO -LUMO 基态-激发态 (4/4044) sunhaitao 2010-06-11 2010-06-12 11:19:07 by sunhaitao
[Gaussian] 【讨论】IRC计算 (2/445) 270948882 2010-06-11 2010-06-12 10:51:26 by 250260882
[Gaussian] 【讨论】IRC (3/755) hedan1215 2010-06-11 2010-06-11 21:20:32 by 20902006
[Gaussian] 【求助】分子中各原子的电负性模拟 (3/993) 我思固我在 2010-06-10 2010-06-11 20:19:18 by coolrainbow
[量化新手 ] 【求助】过渡态能量 (4/791) wdsy158 2010-05-24 2010-06-11 19:56:24 by jghe
[Gaussian] 【求助】请问MP2方法是不是属于有限场方法的一种呢 (1/875) lmxue 2010-06-11 2010-06-11 19:54:52 by jghe
[Gaussian] 【求助】对称分子如何完美构建    ( 1 2 ) (13/2504) penta8165 2010-06-10 2010-06-11 18:44:56 by penta8165
[量化新手 ] 【求助】求图解量子化学书 (1/447) zongwww 2010-06-11 2010-06-11 15:02:23 by 467266420
[Gaussian] 【求助】高斯计算高对称性分子轨道有问号    ( 1 2 ) (11/2644) dreamyeye 2010-06-08 2010-06-11 13:17:01 by ggq0216
[Gaussian] 【求助】优化基本问题 (6/792) hedan1215 2010-06-08 2010-06-11 11:45:57 by xiafuting
[Gaussian] 【求助】频率计算输出文件中何处是零点振动能？ (1/896) Hansongtao 2010-06-11 2010-06-11 11:39:17 by xiafuting
[SAPT/AO ] 【其他】关于sapt2008安装的问题 (4/1101) piaoma 2009-12-18 2010-06-11 09:27:29 by coolrainbow
[Gaussian] 【求助】linux系统下的操作 (4/906) sunlong650 2010-06-10 2010-06-10 23:29:51 by zhangmt
[量化新手 ] 【求助】伽马射线源 (1/652) xiaojack 2010-06-10 2010-06-10 22:12:05 by sigmax
[Gaussian] 【求助】请教：三线态卡宾计算用什么方法比较好？ (2/1142) qzhaosdu 2010-06-09 2010-06-10 21:11:35 by 467266420
[Gaussian] 【经验】QM/MM的一个源码，有兴趣的可以研究一下 (1/436) hakuna 2010-06-10 2010-06-10 19:21:06 by Roseshu
[Gaussian] 【求助】LUMO上有一个成键轨道说明什么？ (0/414) vallen 2010-06-10 2010-06-10 18:59:05 by vallen
[NBO/AIM] 【求助】大家帮忙看看这个分子，NBO分析出来的有点问题。 (0/342) qzhaosdu 2010-06-10 2010-06-10 15:53:28 by qzhaosdu
[ChemOff ] 【求助】求助，以下物质的结合能是多少？ (1/826) eclab-sxx 2010-06-08 2010-06-10 08:49:14 by eclab-sxx
[Gaussian] 【求助】关于IRC的能量问题    ( 1 2 ) (13/2307) qufushifan 2010-05-18 2010-06-10 07:14:25 by zhangmt
[Gaussian] 【求助】gaussion怎么写卡宾的能量运算程序？ (8/1481) holysong 2009-12-07 2010-06-09 19:41:23 by qzhaosdu
[量化图形 ] 【求助】谁有关于分子振动模式描述课件啊 (0/343) haibo66878779 2010-06-09 2010-06-09 18:04:02 by haibo66878779
[Gaussian] 【求助】如何计算还原电势 (0/1036) qwerasdf2783 2010-06-09 2010-06-09 16:40:20 by qwerasdf2783
[其他] 【求助】有人用过AOmix软件没有 (0/515) Roseshu 2009-03-18 2010-06-09 16:07:36 by Roseshu
[关贴]【求助】急寻SAPT2006安装使用说明书 (1/391) tsqlin 2008-11-15 2010-06-09 16:01:36 by hzw2008
[Gaussian] 【求助】推荐几个用高斯做电池方面的牛人 (0/261) 3867826 2010-06-09 2010-06-09 15:55:33 by 3867826
[Gaussian] 【讨论】【讨论】理论对实际体系的反映？？ (评阅+1) (1/320) coolrainbow 2010-06-09 2010-06-09 14:56:22 by 467266420
[其他] 【牛人写牛文】一篇措辞异常强硬的JPCB    ( 1 2 ) (19/2585) yjcmwgk 2010-06-05 2010-06-09 14:25:42 by cathy-zhang7777
[HyperCh ] 【讨论】如何提高计算速度 (0/523) zmshen 2010-06-09 2010-06-09 14:21:55 by zmshen
[Gaussian] 【求助】生成三线态卡宾的过渡态的自旋多重度的设置 (3/1929) auybv 2010-06-06 2010-06-09 13:36:56 by qzhaosdu
[Gaussian] 【求助】怎样评价相互作用能 (2/329) 焱烈8128 2010-06-08 2010-06-09 12:41:46 by cathy-zhang7777
[量化新手 ] 【求助】请问想计算分子间作用力用那个软件 (4/2177) llong 2010-06-08 2010-06-09 12:20:13 by llong
[Gaussian] 【求助】【求助】高斯问题 (7/1709) jujiao201060 2010-06-04 2010-06-09 11:16:12 by jujiao201060
[Gaussian] 【求助】b3lyp/6-31g*优化时无错误提示中断    ( 1 2 ) (10/2127) 越走越远 2010-06-08 2010-06-09 10:04:39 by 越走越远
[Gaussian] 【求助】结合能的计算问题 (0/1058) eclab-sxx 2010-06-08 2010-06-08 22:34:24 by eclab-sxx
[量化新手 ] 【分享】【书籍】量子化学 唐敖庆    ( 1 2 3 ) (+6) (评阅+2) (29/3299) 30599910 2009-11-25 2010-06-08 22:23:24 by 盈盈一水间
[Gaussian] 【求助】有关TaNb的文献两篇 (0/220) 长乐未央 2010-06-08 2010-06-08 21:31:37 by 长乐未央
[Gaussian] 【绘图】有关TaNb的文献两篇 (0/129) 长乐未央 2010-06-08 2010-06-08 21:29:43 by 长乐未央
[量化新手 ] [关贴]【求助】CASINO计算过程中如何暂停 (1/476) jxx0108 2010-06-02 2010-06-08 15:15:28 by zhangjuan84
[Gaussian] 【求助】关于金属卟啉的结构优化 (7/2384) caozf 2010-06-08 2010-06-08 14:48:50 by yjcmwgk
[Gaussian] 【求助】关于键能查找问题 (1/283) tangbaowei 2010-06-05 2010-06-08 12:19:22 by 250260882
[Gaussian] 【求助】优化激发态多重度的设置 (5/1239) cjhztt 2010-06-07 2010-06-08 10:54:14 by qwerasdf2783
[Gaussian] 【讨论】深问：原子轨道对分子轨道的贡献，函数如何如何归属到原子轨道里？ (+1) (3/2336) Miracle922 2010-06-07 2010-06-08 10:36:08 by Miracle922
[Gaussian] 【求助】frontier molecular orbital (1/799) huixia2010 2010-06-08 2010-06-08 10:07:48 by lihb734
[Gaussian] [关贴]【求助】cygwin中安装了G03 (4/727) lj2425lj 2010-06-07 2010-06-08 07:59:49 by heyo_123
[Gaussian] 【求助】LANL2TZ(f)，def2-QZVP (3/1539) 焱烈8128 2010-06-05 2010-06-08 04:13:04 by recoli
[Gaussian] 【求助】小分子用DFT能算，大分子用AM1也能算，但换DFT就会出错    ( 1 2 ) (12/2091) liuxianlv 2010-06-04 2010-06-08 00:17:16 by liuxianlv
[其他] 【求助】如何使用计算机模拟有机化学反应机理 (5/2071) lyr870608 2010-06-06 2010-06-07 23:46:49 by zhengpc3505
[Gaussian] 【求助】请教一个关于相对论的问题 (5/1339) exabyss916 2010-06-07 2010-06-07 22:58:56 by 043114076
[Gaussian] 【求助】优化频率计算时的频率开始是负的怎么解释 (6/2069) 15200505003 2010-06-04 2010-06-07 20:04:40 by 鱼妃
[Gaussian] 【求助】BSSE请教 (4/1162) mengfc 2010-06-07 2010-06-07 17:36:08 by sobereva
[其他] 【求助】几个小问题！ (0/269) 3867826 2010-06-07 2010-06-07 16:38:23 by 3867826
[Gaussian] 【求助】怎样读gaussian输出文件 (5/1383) 314202528 2010-06-05 2010-06-07 09:35:04 by zhangmt
[ADF/Dal ] 【求助】ADF for windows 版 (5/1150) dongdong3881 2009-06-18 2010-06-07 09:34:46 by fzx2008
[Gaussian] [关贴]【求助完毕】Gaussian在做过渡态优化和频率分析的时候,可以设置温度和压力吗? (3/730) lxmn 2010-06-04 2010-06-07 09:30:13 by zhangmt
[Gaussian] 【讨论】有何不同？ (3/592) abbott 2010-03-20 2010-06-07 09:09:00 by 250260882
[NBO/AIM] 【求助】关于用NBO分析 (5/1168) caozf 2010-05-28 2010-06-07 08:59:26 by 250260882
623758/63首页上一页565758596061下一页
相关版块跳转
查看