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 106963 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
19073190/191首页上一页186187188189190191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] 2027博士申请-临床检验诊断学、病原生物学、微生物方向 yyh@ 2026-11-04 刚刚
[量化新手 ] 【求助】gaussion安装 (4/1154) shinee 2010-03-17 2010-05-08 21:29:47 by dou448708915
[Gaussian] 【求助】关于优化 (9/1368) caozf 2010-05-04 2010-05-08 17:34:16 by 雪狼乖乖
[量化新手 ] 【求助】建立吡啶与银的chem3d模型 (1/398) dahuchang 2010-05-04 2010-05-08 16:30:09 by dahuchang
[其他] 【求助】求助MOLvib程序 (3/1184) ljx410504 2009-09-21 2010-05-08 16:23:04 by dahuchang
[Gaussian] 【求助】菜鸟求助！！！ (6/1107) 学员UKbkc5 2010-04-25 2010-05-08 16:20:22 by xiaochi10
[Gaussian] 【求助】请教 (2/357) ww1987 2010-05-07 2010-05-08 16:14:48 by xiaochi10
[Gaussian] 【求助】Gaussian激发态关键词Nroot和Nstates (0/474) exabyss916 2010-05-08 2010-05-08 09:32:57 by exabyss916
[Gaussian] 【求助】用Gaussian能不能计算碰撞反应的Cross sections.能的话，怎么算啊？（急） (0/244) LuPeng5366 2010-05-08 2010-05-08 08:43:44 by LuPeng5366
[Gaussian] 【求助】基组输入 (4/902) dahuchang 2010-05-04 2010-05-07 23:53:42 by ZJboy
[量化新手 ] 【求助】群论中的“反映” (1/389) wst129 2010-05-05 2010-05-07 23:46:00 by ZJboy
[量化图形 ] 【求助】关于控制分子偶极距与晶轴夹角的操作问题 (0/360) ZCY2009 2010-05-07 2010-05-07 19:44:18 by ZCY2009
[NBO/AIM] [专家] 【分享】支持ECP的AIM程序 (0/396) beefly 2010-05-07 2010-05-07 14:45:20 by beefly
[Gaussian] [关贴]【求助】有限场法计算二阶超极化率，输出文件怎么看？ (7/1313) minisun 2010-04-09 2010-05-07 13:32:50 by xtdut
[Gaussian] 【求助】population-weighted (1/352) wuming890 2010-05-07 2010-05-07 13:14:32 by lihb734
[ChemOff ] 【求助】关于计算结果的运用    ( 1 2 ) (11/2784) weiyun53 2010-05-05 2010-05-07 12:56:39 by weiyun53
[Gaussian] 【求助】BSSE-corrected binding 的问题 (0/295) zhaideming 2010-05-07 2010-05-07 11:29:13 by zhaideming
[Gaussian] 【求助】[求助]MP2做freq中报错信息 (4/911) spring965 2010-05-05 2010-05-07 09:26:35 by spring965
[Gaussian] 【求助】关于自旋多重度 (2/638) 569480531 2010-05-06 2010-05-07 08:36:16 by 569480531
[量化新手 ] 【求助】gauche effect (3/1198) liangyh 2010-04-26 2010-05-06 23:21:15 by liangyh
[Gaussian] 【求助】什么地方可以查到zpe scaling factor??? (1/696) hzfish 2010-05-06 2010-05-06 20:22:08 by erylingjet
[Gaussian] 【求助】dalton-2.0编译及测试问题【完结】    ( 1 2 ) (评阅+5) (18/2400) zhangguangping 2010-04-03 2010-05-06 17:57:54 by zhangguangping
[Gaussian] 【求助】关于gaussian计算稀土元素的赝势的问题 (3/1553) qiwei505 2010-05-06 2010-05-06 17:19:13 by lihb734
[Gaussian] 【求助】请教一个基组的问题 (2/546) waterlily1715 2010-05-06 2010-05-06 17:16:05 by lihb734
[Gaussian] 【求助】盐怎么用gaussian算啊 (0/177) god110 2010-05-06 2010-05-06 16:14:07 by god110
[量化新手 ] 【求助】环状磷酸酯阻燃剂 (2/381) zxykycg2010 2010-05-04 2010-05-06 14:14:13 by zxykycg2010
[Gaussian] 【求助】20金币求助服务器问题    ( 1 2 ) (16/2173) cdmcc 2009-08-13 2010-05-06 13:53:00 by pwzhou
[其他] 【求助】激发态问题 (2/497) zzl7337 2010-05-06 2010-05-06 12:33:04 by mengfc
[Gaussian] 【求助】新手求助能量密度以及对称性问题 (4/665) 风干了 2010-04-28 2010-05-06 11:20:06 by 风干了
[其他] 【求助】气态石墨 (0/267) loose7892 2010-05-06 2010-05-06 10:04:15 by loose7892
[Gaussian] 【求助】在溶剂中优化结构怎么写输入命令，溶剂为二氯甲烷 (3/934) niuwenyu86 2010-05-05 2010-05-06 09:40:49 by sheskybird
[量化新手 ] 【求助】请问gaussian优化金属螯合小分子的一般步骤？ (7/1603) letitgone 2010-04-27 2010-05-06 09:39:50 by sunhaitao
[Gaussian] 【求助】溶剂化计算写入错误 (5/972) sheskybird 2010-05-04 2010-05-06 09:23:29 by sheskybird
[Gaussian] 【求助】914错误 (5/919) 阳光向上666 2010-05-05 2010-05-06 09:15:10 by zhangmt
[Gaussian] 【求助】请问二聚体的电离能计算方法 (2/648) luolun2008 2010-05-05 2010-05-06 08:50:04 by luolun2008
[其他] 【求助】想买服务器    ( 1 2 ) (11/1673) canoe8013 2010-05-03 2010-05-06 02:06:25 by sigmax
[Gaussian] 【求助】高斯编程错误 赝势 热化学 (5/1109) dieryuzhou 2010-05-05 2010-05-06 00:06:54 by zhangmt
[Gaussian] [关贴]【讨论】根据你的使用，G09比G03到底有哪些改进。 (9/2617) loovfnd 2010-03-11 2010-05-06 00:02:30 by snoopyzhao
[量化图形 ] 【求助】请问怎么杨测两个平面的垂直距离呢？ (6/1321) chenxiankai 2010-04-09 2010-05-05 22:30:56 by recoli
[量化新手 ] 【求助】量子化学新进展 (3/759) h122448503 2010-05-05 2010-05-05 20:42:04 by 15200505003
[ChemOff ] 【求助】TLSER中本征体积Vmc的计算-mopac之不能 (0/453) frogwoman 2010-05-05 2010-05-05 16:43:56 by frogwoman
[其他] 【分享】菜鸟的东西：DFT方面的综述。 (1/732) tritiger 2009-10-07 2010-05-05 15:15:07 by 啊琨
[Gaussian] 【求助】MS中gaussian的使用 (5/3531) yinwei_li 2010-05-04 2010-05-05 14:14:03 by yinwei_li
[其他] 【求助】求助能计算定域分子轨道的计算软件 (1/375) chj787 2010-05-04 2010-05-05 12:57:18 by chj787
[Gaussian] 【求助】哪位大虫能告诉我高斯晶体建构时用到的原子坐标a，b，c怎么设定呢？ (2/423) 端木青 2010-05-04 2010-05-05 11:15:49 by 端木青
[Gaussian] 【求助】共轭体系 homo-lumo gap (3/1338) sunhaitao 2010-05-05 2010-05-05 10:32:25 by qq562676669
[ADF/Dal ] 【求助】ADF2009 linux 在opensuse12上无法打开，怎么回事？ (3/1056) googo66 2010-04-24 2010-05-05 10:28:57 by paopao1122
[Gaussian] 精华II:  【求助】前线轨道研究反应选择性的问题    ( 1 2 3 ) (24/5475) csfn 2009-09-13 2010-05-05 09:13:20 by caozf
[NBO/AIM] 【求助】用NBO5.0时怎样产生.47文件？ (2/573) liweiyi198 2010-04-09 2010-05-04 19:34:20 by TaoB
[量化图形 ] 【求助】关于GV画法问题 (5/1347) qiwei505 2010-05-04 2010-05-04 17:07:23 by qiwei505
[Gaussian] 【求助】优化 (3/431) yling10 2010-05-04 2010-05-04 16:46:08 by yling10
[量化新手 ] 【求助】金属配合物 (3/2220) jxzhao 2010-04-29 2010-05-04 15:00:08 by ggdh
[量化新手 ] 【求助】计算量子化学在有机合成中的应用有哪些？ (4/1805) lyfxie8607 2010-05-02 2010-05-04 14:46:04 by 3867826
[其他] 【其他】好论文，讲文化，ACS带头发 (评阅+2) (8/1049) yalefield 2010-04-30 2010-05-04 14:43:28 by 3867826
[Gaussian] 【求助】在频率计算的输出文件中，热力学部分的值的意义是什么 (2/563) 11shishui 2010-05-04 2010-05-04 12:42:11 by xiaoxia8303
[Gaussian] 【求助】gaussian03 优化Fe-BEA 分子筛问题 (0/249) tangbaowei 2010-05-04 2010-05-04 10:20:58 by tangbaowei
[Gaussian] 【讨论】分步opt和freq的能量为何不同 (5/1718) forestwolf9291 2010-05-03 2010-05-04 09:42:19 by yjcmwgk
[Gaussian] 【讨论】量化进行大体系计算 (2/538) 043114076 2010-05-01 2010-05-04 09:00:46 by 043114076
[Gaussian] 【求助】高斯优化问题 (金币≥100)(2/55) 张成林 2010-04-29 2010-05-04 08:39:13 by gyli
[Gaussian] 【求助】Gauss计算中的问题，谢谢【已解决】 (3/662) 11shishui 2010-05-02 2010-05-03 22:45:10 by 11shishui
[Gaussian] 【求助】高斯赝势基组的输入问题，我的输入哪里有错？ (8/2338) ZCY2009 2010-04-30 2010-05-03 20:58:55 by 3867826
[量化新手 ] 【求助】APP的量子化学研究 (0/255) zhoujinwen 2010-05-03 2010-05-03 20:32:14 by zhoujinwen
[ChemOff ] 【求助】用chemoffice2008的IR谱图 (0/557) zhoujinwen 2010-05-03 2010-05-03 20:23:36 by zhoujinwen
[Gaussian] 【求助】请问Gauss频率计算给出的四个能量值的温度 (3/669) kaluoyi2008 2010-05-03 2010-05-03 17:25:50 by wang0912302
[Gaussian] 【讨论】关于BSSE计算 (评阅+1) (5/1044) iacwj03 2010-05-02 2010-05-03 16:45:32 by iacwj03
[Gaussian] 【求助】同样的模型，ONIOM方法计算，低层分别用HF/3-21G和UFF算出来的结果相差极大 (5/1478) pottery1314 2010-04-27 2010-05-03 14:52:20 by sobereva
[Gaussian] 【求助】IRC计算出错 (2/680) 569480531 2010-04-30 2010-05-03 14:42:08 by 569480531
[Molpro/ ] 【求助】molpro频率输出问题 (4/2028) wangf811 2010-04-29 2010-05-03 13:38:03 by wangf811
[Gaussian] 【求助】MP2计算单点能不收敛怎么办？ (4/1961) S07111072 2009-05-13 2010-05-03 13:24:48 by caoyiyang
[Gaussian] [求助]【MP2如何有效消除自旋污染】 (评阅-2) (9/1569) spring965 2010-04-20 2010-05-03 13:18:29 by caoyiyang
[量化新手 ] 【求助】高斯离子做图 (4/1461) donimo 2010-05-01 2010-05-03 09:30:53 by kekemi_1127
[Gaussian] 【讨论】关于赝势基组 (6/2046) iacwj03 2010-04-21 2010-05-02 20:24:19 by lihong7lin
[ADF/Dal ] 【原创】ADF 完全版！ (9/2324) wtscrystal 2010-04-29 2010-05-02 14:04:15 by googo66
[Gaussian] 【讨论】最高占据轨道HOMO是正值正常吗 (6/1943) sunday6392 2010-04-30 2010-05-02 11:59:30 by sunday6392
[Gaussian] 【求助】柔性扫描link9999错误 (4/1163) penghcp 2010-05-02 2010-05-02 10:09:44 by penghcp
[Gaussian] 【求助】Gaussian运行问题 Binary not Executable (2/719) gongxd325 2010-04-30 2010-05-01 10:26:33 by sandycug
[其他] 【求助】如何判断咪唑环的稳定堆积方式 (2/466) qkzh3091 2010-04-30 2010-05-01 03:51:27 by c111999
[Gaussian] 【求助】分子构型 (4/889) nanjinger 2010-04-30 2010-04-30 23:41:03 by wang0912302
[量化新手 ] 【求助】请问Gaussian的输入文件 (2/503) luvase 2010-04-30 2010-04-30 22:49:21 by yjcmwgk
[Gaussian] 【求助】请教大家mp2和mp2(full)的问题    ( 1 2 ) (10/1909) qzhaosdu 2010-04-28 2010-04-30 22:38:55 by yjcmwgk
[量化新手 ] 【求助】关于量子计算中的basis set (4/2275) yinwei_li 2010-04-30 2010-04-30 22:32:36 by yjcmwgk
[Gaussian] 【求助】Write error in NtrExt1 (5/774) leo1252 2010-04-25 2010-04-30 22:24:04 by leo1252
[Gaussian] 【求助】二价钯离子络合物的自旋度？ (3/1110) lihong7lin 2010-04-30 2010-04-30 21:00:00 by yjcmwgk
[Gaussian] 【求助】看不懂这个分子轨道 (5/1178) snoopyzhao 2010-04-29 2010-04-30 15:26:06 by snoopyzhao
[量化新手 ] 【求助】请高手解释一下自旋对称的含义？ (0/705) noctiluna 2010-04-30 2010-04-30 11:45:05 by noctiluna
[HyperCh ] 【求助】求个Hyperchem最新版本 (0/589) jxzhao 2010-04-30 2010-04-30 11:27:28 by jxzhao
[Gaussian] 【求助】SAC-CI计算最后出错 (4/638) springxa 2010-04-29 2010-04-30 11:16:13 by springxa
[Gaussian] 【求助成功】求：轨道成分分析 (4/1285) luxi_bg 2010-04-29 2010-04-30 11:10:02 by yjcmwgk
[Gaussian] 【求助】异构化 (0/293) nanjinger 2010-04-30 2010-04-30 11:03:12 by nanjinger
[量化新手 ] 【求助】有没有结构化学高手，帮我看看这两幅图表示啥意思呢 (7/1933) chinatongue 2010-04-28 2010-04-30 09:00:20 by xianxianlu
[Gaussian] 【讨论】求助高手帮看下Gaussian计算结果 (3/621) 80271448 2010-04-29 2010-04-30 08:54:11 by 王中学
[Gaussian] 【求助】请问高斯可不可以计算Rydberg态 (6/1225) exabyss916 2010-04-28 2010-04-30 08:46:54 by exabyss916
[其他] 【转载】VC上的小游戏：在线蛋白质折迭 简介及安装包 (2/906) qzhaosdu 2010-04-29 2010-04-30 05:41:43 by yalefield
[Gaussian] 【求助】Guassian 计算求助 (6/1723) shontao 2010-04-21 2010-04-29 22:34:00 by kekexiliwolf
[Gaussian] 【求助】高斯计算出错请求帮助 (0/627) cynthia411 2010-04-29 2010-04-29 21:15:47 by cynthia411
[量化新手 ] 【求助】综述 (0/271) tuzi198711 2010-04-29 2010-04-29 20:06:12 by tuzi198711
[量化新手 ] 【分享】有关分子轨道理论的2个PPT (11/1747) fegg7502 2010-03-26 2010-04-29 19:52:13 by sssa06261984
[Gaussian] 【求助】这种能量计算报错是怎么回事? (2/1158) Hansongtao 2010-04-29 2010-04-29 17:08:28 by kekemi_1127
[Gaussian] 【求助】高斯出错请教 (5/776) ww1987 2010-04-29 2010-04-29 17:02:26 by kekemi_1127
[量化新手 ] 【求助】关于采用PCM方法时DMF溶剂的定义 (2/513) faqianliu 2010-04-29 2010-04-29 15:52:00 by faqianliu
19073190/191首页上一页186187188189190191下一页
相关版块跳转
查看