24小时热门版块排行榜    

Znn3bq.jpeg
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 106961 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86

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
58557/59首页上一页5678910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

存档说明

  • 提示：您目前浏览的是本版块存档区的帖子列表。点击这里进入本版块最新列表
    • 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] 2026博士或科研助理转27年博士 318286986 2026-05-08 刚刚
    [量化新手 ] 【求助】图形问题 (2/318) 3867826 2010-03-03 2010-03-03 16:34:03 by jiewei
    [Gaussian] 【求助】优化计算反应模型中的问题 (1/183) liujodan 2010-01-25 2010-03-03 13:24:20 by easygeton
    [Gaussian] 【求助】高斯09中如何看溶剂中的能量 (1/367) Jenny0428 2010-02-13 2010-03-03 13:18:24 by easygeton
    [Gaussian] 【求助】gaussian 并行安装 (1/260) jlli 2010-02-05 2010-03-03 13:16:21 by easygeton
    [Gaussian] 【求助】优化时出现震荡怎么解决 1 (4/549) smz2008 2010-02-05 2010-03-03 13:01:42 by easygeton
    [Gaussian] 【求助】请教有关BSSE的问题 (1/367) liweiyi123 2010-03-03 2010-03-03 11:03:08 by yjcmwgk
    [Gaussian] 【求助】【求助】Gaussian 03中文手册大家谁有阿 着急用！！ 1 (9/910) qingshui295 2010-01-04 2010-03-03 10:41:22 by liangyaozhen
    [Gaussian] 【求助】求助电子态对称性-直积 (5/615) shinee 2010-03-02 2010-03-03 08:59:20 by shinee
    [Gaussian] 【求助】怎么确定基态是A‘还是A“ (4/622) shinee 2010-02-23 2010-03-02 13:01:39 by coolrainbow
    [量化图形 ] 【求助】请帮忙提供一个下载 linux版gview 4 的链接 5 (1/302) gnli 2010-02-22 2010-03-01 20:33:02 by 狼外婆
    [版务] 【分享】分子模拟论坛（mdbbs）不需要邀请码也能注册了 (0/252) yjcmwgk 2010-03-01 2010-03-01 19:36:01 by yjcmwgk
    [Gaussian] 【求助】频率计算 3 (2/475) yyx19840628 2010-03-01 2010-03-01 19:26:17 by viger87
    [其他] 【求助】请教MS中哪个模块可以控制温度 3 (2/228) sbzhjh 2010-03-01 2010-03-01 19:25:08 by yjcmwgk
    [Gaussian] 【发金币，庆新年】新年好！【正月初一到正月十五，见者有份儿】    ( 1 2 3 4 5 6 ) (评阅+2) (51/1683) zxwasd 2010-02-14 2010-03-01 17:03:57 by 3867826
    [量化新手 ] 【求助】计算相互作用时指定连接性的问题 5 (1/183) vigaryang 2010-02-27 2010-02-28 22:12:07 by piaoma
    [其他] 【原创】Autodock4.0在WindowsXP下的安装心得(详细安装步骤) (11/1730) chaonan321 2009-09-03 2010-02-28 16:04:31 by ln_026
    [Gaussian] 【求助】能量跃迁类型轨道信息分析 15 (1/213) 飞雪飘云 2010-02-28 2010-02-28 14:52:54 by jiewei
    [其他] 【求助】求解一道结构化学题 (0/241) wanghuiliwei 2010-02-28 2010-02-28 10:51:59 by wanghuiliwei
    [Gaussian] 【求助】gaussian PBC 计算出错 (3/413) soarsun 2010-02-12 2010-02-28 00:01:17 by beefly
    [量化新手 ] 【求助】量子化学的研究生是不是一定不能读呀？    ( 1 2 ) (10/1202) 昆昆的地盘 2010-02-11 2010-02-27 21:04:44 by lzl8181
    [版务] 【其他】量化版一月专家奖励发放    ( 1 2 ) (18/1189) yjcmwgk 2010-01-25 2010-02-27 20:06:00 by zpppanda111
    [Gaussian] 【求助】求助：a.u.与kJ/mol换算 (4/4149) jiwanguan2008 2010-02-18 2010-02-23 22:41:01 by shinee
    [量化图形 ] 【求助】请教画图问题 (3/481) ww1987 2010-02-21 2010-02-22 22:56:49 by viger87
    [Gaussian] 【求助】计算G03 (4/485) zhuwei6501 2010-01-15 2010-02-22 22:29:55 by viger87
    [量化图形 ] 【讨论】gaussian计算紫外吸收波长、荧光发射波长 (2/1445) zx800120 2010-02-22 2010-02-22 13:56:13 by jiewei
    [Gaussian] 【求助】Linux版的gaussview 软件？ (3/660) gonghf07 2009-10-19 2010-02-21 18:55:16 by y.q.liu
    [Gaussian] 【求助】HOMO和LUMO的轨道系数可能大于1吗？ 5 (1/359) riodiego 2010-02-21 2010-02-21 15:13:30 by zhou2009
    [Gaussian] 【求助】post-HF计算直接使用density关键词是导出DFT密度吗？ (1/269) tiechong 2010-02-21 2010-02-21 13:41:40 by sobereva
    [Gaussian] 【求助】计算过渡态时如何考虑溶剂的影响    ( 1 2 ) (12/938) tomhy 2010-02-18 2010-02-21 06:48:14 by tomhy
    [Gaussian] 【求助】聚乳酸性质的查询 (2/244) 点点儿 2009-09-21 2010-02-21 00:07:22 by Awala
    [其他] 【求助】酪氨酸量子点荧光标记 (2/183) jlspxhw 2010-02-13 2010-02-20 14:13:22 by jlspxhw
    [Gaussian] [关贴]【讨论】大家谈谈意见：关于《GaussianFAQ for IOp》是否有必要搞？    ( 1 2 3 ) (评阅+5) (25/1449) yjcmwgk 2010-01-14 2010-02-19 16:25:59 by 3867826
    [量化新手 ] 【求助】请问l103错误原因 (2/376) 牛乙 2010-02-17 2010-02-19 09:36:41 by yjcmwgk
    [Gaussian] 【求助】请问离子复合物计算电荷分配！ (4/490) vividelife 2010-02-17 2010-02-18 13:04:29 by beefly
    [Gaussian] 【求助】[求助]用G03计算小分子的激发光谱时出错 (2/336) sizj 2010-02-10 2010-02-17 20:23:11 by 1138331415
    [Gaussian] 【求助】请大侠进来看看高斯输入文件 (8/1091) sunzhiguo 2010-01-27 2010-02-16 18:17:08 by sandycug
    [Gaussian] 【求助】关于·Linux下安装gaussian09 (5/881) Tyrael 2010-02-11 2010-02-15 11:43:12 by Tyrael
    [Gaussian] 【绘图】什么软件得到的？ (2/270) hinice 2010-02-05 2010-02-15 07:35:13 by neweroica
    [其他] 【讨论】如何用分子轨道理论理解闭窍层之间的作用 (评阅+5) (3/555) tiechong 2010-02-12 2010-02-15 00:23:58 by beefly
    [Gaussian] 【求助】溶剂中的自由能应该怎么取呢 (4/727) Jenny0428 2010-02-11 2010-02-13 23:29:33 by tannjqq
    [Gaussian] 【求助】NH3·H2O在水中的能量    ( 1 2 ) (12/896) jiyuch 2010-02-10 2010-02-12 23:47:07 by galaxyqtm
    [Gaussian] 【求助】gaussian能否计算231个原子的十葡聚糖的电子mulliken集居数和静电荷差? (1/312) Hansongtao 2010-02-11 2010-02-11 10:12:52 by yjcmwgk
    [量化图形 ] 【求助】键能问题 (2/264) lijiadong22 2010-02-10 2010-02-11 09:02:38 by lijiadong22
    [Gaussian] 【求助】关于自旋多重度 (3/499) jlli 2010-02-07 2010-02-10 23:16:39 by hairan
    [Gaussian] 【求助】PCM做了优化并做了相应的频率，得到的ZPVE能用吗？ (3/346) Jenny0428 2010-02-08 2010-02-10 21:22:14 by Jenny0428
    [Gamess/ ] 【求助】Gamess编译出问题 (7/679) lihb734 2009-12-10 2010-02-10 15:56:13 by zeozhou
    [Gaussian] 【求助】肼类几何构型优化，r(N-N)>r(N-C)？ (5/477) 奔鲨 2010-01-28 2010-02-10 12:20:41 by 奔鲨
    [Gaussian] 【求助】gaussian 输出的D 0，D+1等怎么和dxy，dyz等对应 (3/451) huangshp 2010-02-09 2010-02-10 11:27:48 by huangshp
    [其他] 【其他】波粒二象性 Vs 电子就是波 (4/508) galaxyqtm 2010-02-06 2010-02-10 08:45:53 by neweroica
    [Gaussian] 【求助】频率计算结果哪里是各个键的零点能？ (0/237) Hansongtao 2010-02-09 2010-02-09 10:37:40 by Hansongtao
    [Gaussian] 【原创】Windows下使用Gaussian小结 (34/4292) qiangwxr 2009-10-04 2010-02-08 21:28:00 by awmc2008
    [Gaussian] 【求助】请教一个氢键问题 10 (5/686) doudounba 2010-02-02 2010-02-08 10:52:48 by sunrise09
    [Gaussian] 【求助】如何提高分子的对称性 4 (2/541) zx800120 2010-02-06 2010-02-07 19:31:39 by zx800120
    [Gaussian] 【求助】有关chk，NBO和自由基的三个问题    ( 1 2 ) (11/1182) 313588908 2010-02-03 2010-02-06 20:13:22 by 313588908
    [Gaussian] 【讨论】稀土计算的来说说 (2/481) 2008从容 2010-02-06 2010-02-06 16:45:18 by 2008从容
    [NBO/AIM] 【讨论】NBO电荷和AIM (1/351) jlli 2010-02-05 2010-02-06 01:21:52 by sobereva
    [Gaussian] 【求助】优化时施加对称性是减少了单点的时间还是减少了优化的循环次数 (2/448) tiechong 2010-01-28 2010-02-05 10:08:19 by lwei7336
    [Gaussian] 【求助】计算出错，请教高手    ( 1 2 ) 1 (13/1190) shieley 2010-01-26 2010-02-05 10:03:12 by lwei7336
    [Gaussian] 【求助】三个关于赝势的问题，请各位大侠解释一下，感激不尽 (5/746) wanguangli 2010-01-25 2010-02-04 15:20:54 by 2008从容
    [量化新手 ] 【求助】关于计算分子相互作用 5 (5/826) vigaryang 2010-02-02 2010-02-04 06:03:18 by fooo
    [其他] 【求助】如何用eigenvector-following methods 搜索过渡态？ (6/795) jghe 2010-01-28 2010-02-04 01:36:49 by sobereva
    [Gaussian] 投票:  【每周讨论话题第一期】关于一个反应过程的猜测（投票有奖）    ( 1 2 3 ) (评阅+5) (27/1960) yjcmwgk 2010-01-22 2010-02-03 23:54:59 by yongleli
    [Gaussian] 【求助】guess=read geom=allcheck (2/337) yyx19840628 2010-02-03 2010-02-03 22:23:20 by abbott
    [量化新手 ] 【求助】不同周期基组的选择 (1/215) luckyuscnu 2010-02-03 2010-02-03 22:12:52 by jghe
    [Gaussian] 【求助】激发态结构比较 5 (0/234) aspire6816 2010-02-03 2010-02-03 20:39:43 by aspire6816
    [Gaussian] 【求助】请帮忙看看Gauss给出的BSSE energy 7 (3/802) kaluoyi2008 2010-01-27 2010-02-03 17:20:45 by 南方有嘉木
    [其他] 【求助】关于materials studio的学习 (9/1062) zhoujun8930 2009-04-02 2010-02-03 16:28:45 by liuxianlv
    [量化新手 ] 【求助】请问哪里可以找到 MS的建模小结 1 (1/275) coy123 2010-02-03 2010-02-03 12:20:54 by mengfc
    [Gaussian] 【讨论】用Gauss计算Gibbs能说明反应进行的可能性吗 (2/234) kaluoyi2008 2010-02-01 2010-02-02 00:52:59 by kaluoyi2008
    [Gaussian] 【讨论】TD (1/196) 8023lxj 2010-02-01 2010-02-01 21:56:46 by kingwater
    [Gaussian] 【分享】Gaussian03在linux下的安装和使用 (10/2502) yhlllf 2009-03-17 2010-02-01 20:15:29 by ccwhhs
    [HyperCh ] 【求助】qiuhyper8.04 6 (6/425) 467266420 2010-01-22 2010-01-31 22:09:26 by 467266420
    [其他] 【求助】原子光谱比对 (1/228) 3867826 2010-01-30 2010-01-30 22:36:50 by beefly
    【求助】高斯优化结构 (4/457) number1xu 2010-01-20 2010-01-30 22:02:30 by zhangmt
    [Gaussian] 【求助】gaussian 激发态结构优化错误 6 (7/737) aspire6816 2010-01-15 2010-01-30 21:09:45 by aspire6816
    [其他] 【讨论】大家说说SYBYL和Schrodinger两款软件的优缺点吧 14 (4/1525) hbwenming 2009-10-27 2010-01-30 19:34:02 by 克罗米虎
    [其他] 【讨论】关于投稿的问题 (1/191) 3867826 2010-01-30 2010-01-30 13:53:04 by yjcmwgk
    [Gaussian] 【讨论】可以在家给校内的服务器递题吗？ (7/530) yyx19840628 2010-01-29 2010-01-30 11:18:44 by zhangmt
    [Gaussian] 【求助】gaussion安装 (2/356) ldongmei 2010-01-27 2010-01-30 10:36:20 by ldongmei
    【分享】GaussView 4.1.2去掉警告窗口办法 (评阅+8) (6/1032) huihuijing6303 2009-06-12 2010-01-29 22:29:05 by userhung
    [量化新手 ] 【求助】Linux下安装gaussian03后运行出错    ( 1 2 ) (10/1138) vigaryang 2010-01-26 2010-01-29 20:38:30 by zhangmt
    [其他] 【求助】Materials Studios 4.4安装询问    ( 1 2 ) (10/1713) luckyhf 2009-05-16 2010-01-29 19:56:05 by lgh2008
    [Gaussian] 【求助】TD-DFT CASSCF 10 (4/447) wuxianfang534 2010-01-25 2010-01-29 16:58:53 by liushanhu
    [Gaussian] 【求助】ZINDO出错缺少氯原子的参数，应该如何操作？ (3/527) hbnuwangshuling 2010-01-28 2010-01-29 11:05:32 by hbnuwangshuling
    [NBO/AIM] 【讨论】Natural bond orbital (NBO)分析 (1/577) 3867826 2010-01-28 2010-01-29 00:10:15 by qzhaosdu
    [Gaussian] 【求助】优化 (2/200) yling10 2010-01-28 2010-01-28 20:08:33 by 467266420
    [Gaussian] 【求助】激发态优化 (5/557) z6242948 2010-01-26 2010-01-28 16:14:44 by z6242948
    [个人文集] [专家] 精华I:  【beefly个人文集】MOLBO——MOLPRO和NBO的接口程序（2.1版） (11/1653) beefly 2009-12-30 2010-01-28 14:51:54 by sukhoiking
    [Gaussian] 【求助】频率计算的问题 (6/968) liujodan 2010-01-25 2010-01-28 14:28:05 by liujodan
    [Gaussian] 【分享】Gaussian中分子的几何构型 (4/1096) miaoskypop 2009-02-14 2010-01-28 13:04:51 by 奔鲨
    [Gaussian] 【求助】如何找到最稳定的分子构型    ( 1 2 ) (13/1055) yhl213 2009-07-07 2010-01-28 12:33:56 by 奔鲨
    [Gaussian] 【求助】请教泛函输入 (3/353) quantum999 2010-01-27 2010-01-28 10:03:13 by quantum999
    [Gaussian] 【求助】判断一个反应能否进行是要看能垒吗？ 3 (5/542) vallen 2010-01-23 2010-01-28 05:22:03 by vallen
    [Gaussian] 【求助】有哪些软件能可视化Gaussian输出文件中的分子轨道 (2/272) neweroica 2010-01-27 2010-01-28 04:03:20 by galaxyqtm
    [Gaussian] 【求助】TD计算严重高估垂直激发能？ (7/673) wuy069 2010-01-23 2010-01-28 01:09:38 by beefly
    [量化新手 ] 【讨论】How does relativistic effect of electron's mass effect Ab-initio calcu? (1/198) GrasaVampiro 2010-01-27 2010-01-27 21:50:08 by yjcmwgk
    [量化新手 ] 【求助】IRC计算算了好久都停留在这里，怎么办 (3/347) G03W 2010-01-27 2010-01-27 21:33:35 by G03W
    [Gaussian] 【求助】单点能计算？ (4/590) zxwasd 2010-01-27 2010-01-27 20:52:27 by vigaryang
    [量化图形 ] 【求助】GaussianView 中原子颜色设置问题 (3/856) ltxnwu 2010-01-27 2010-01-27 19:29:55 by ltxnwu
    [Gaussian] 【求助】请大侠帮忙解决计算中断问题 1 (0/152) sunzhiguo 2010-01-27 2010-01-27 15:52:00 by sunzhiguo
    58557/59首页上一页5678910下一页
    相关版块跳转
    查看