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    [热点] 论文投稿,期刊推荐 中原小帕菜 2025-12-05 刚刚
    [量化图形 ] 【求助】如何在gaussview中调整原子半径的大小? (8/3361) ltxnwu 2010-01-29 2010-04-14 11:44:23 by zlding
    [量化图形 ] 【求助】画图 20 (7/707) xhsj1998 2010-03-02 2010-04-14 11:39:15 by zlding
    [量化新手 ] 【求助】高斯计算配合物出错 (0/286) jxzhao 2010-04-14 2010-04-14 11:38:39 by jxzhao
    [Gaussian] 【求助】homo-lumo (2/287) sunhaitao 2010-04-14 2010-04-14 11:05:46 by jasondu
    [Gaussian] 【求助】MP2计算内存需求不足 (6/626) huijiany 2010-04-09 2010-04-14 08:59:59 by snoopyzhao
    [量化新手 ] 【求助】优化Xe-Be需要加赝势么?需要的话怎么加? (2/349) fanlitao20 2010-04-13 2010-04-14 03:14:30 by fooo
    [量化图形 ] 【求助】关于GaussView中PBC建模及计算的资料 (0/628) hedonistful 2010-04-13 2010-04-13 21:15:12 by hedonistful
    [Gaussian] 【求助】用于开壳层体系非线性光学理论计算的俩种MP2方法 (0/291) 求学者@凤子 2010-04-13 2010-04-13 21:07:53 by 求学者@凤子
    [其他] [关贴]【求助】如何在4天之内帮一个本科生完成毕业论文!    ( 1 2 3 ) (23/204) 3867826 2010-04-10 2010-04-13 20:42:37 by aylayl08
    [量化新手 ] 【求助】克喇末离子 (2/531) 亲爱的如果 2010-04-13 2010-04-13 20:30:24 by yzcluster
    [Gaussian] 【求助】gaussian03运行时的问题    ( 1 2 ) (11/659) tangbaowei 2010-04-09 2010-04-13 19:45:55 by hairan
    [量化新手 ] 【求助】反应机理中的复合物如何选择的? (1/234) 467266420 2010-04-13 2010-04-13 18:17:10 by easygeton
    [Gaussian] 【求助】如何推出分子的基态电子组态 4 (6/721) yap1985 2010-04-12 2010-04-13 16:57:48 by fooo
    [量化图形 ] 【求助】GV中将Labels显示为原子符号的上标 5 (0/288) zhangwc5020 2010-04-13 2010-04-13 16:35:06 by zhangwc5020
    [Gaussian] 【求助】用高斯计算一个东西刚算到1301那里总是算不过去是怎么回事啊? (3/653) happyly3882 2010-04-13 2010-04-13 16:16:14 by happyly3882
    [NBO/AIM] 【求助】一个轨道问题 5 (2/338) wangxb2000 2010-04-13 2010-04-13 15:12:21 by wangxb2000
    [量化新手 ] 【讨论】ACS文献你看懂了? (评阅+4) (4/693) fegnzaixie 2010-04-08 2010-04-13 14:05:28 by fegnzaixie
    [其他] 【求助】late transition state and early transition state的差别 27 (1/769) 快乐至上7868 2010-04-12 2010-04-13 13:57:13 by shimmer28
    [其他] 【整理】个人超级计算机    ( 1 2 ) (评阅+2) (15/1139) yalefield 2010-04-13 2010-04-13 12:53:22 by coldance
    [Gaussian] 【求助】关于geom=connectivity的作用和用法 2 (7/2103) qwerasdf2783 2010-04-10 2010-04-13 11:45:09 by gaoxiaoli
    [Gaussian] 【求助】Gauss计算酸度应该怎么写关键词 5 (5/643) yanhp8815 2010-01-25 2010-04-13 10:22:49 by appleguop
    [其他] 【求助】关于工作选择:大家帮俺支个招呗    ( 1 2 ) (13/690) wolf122 2010-04-09 2010-04-13 09:18:32 by hfdaiyun
    [Gaussian] 【求助】关于NICS值 3 (4/599) 绿色自然光 2010-04-06 2010-04-13 08:40:50 by 绿色自然光
    [Gamess/ ] 【求助】安装Gamess提示unset echo (0/196) lyfxie8607 2010-04-12 2010-04-12 21:59:26 by lyfxie8607
    [量化新手 ] 精华I【原创】我师兄yjcmwgk(密度泛函·小卒)的组会报告    ( 1 2 3 4 ) (评阅+15) (33/5292) wanguangli 2009-12-25 2010-04-12 20:55:27 by ustc
    [量化新手 ] 【求助】原子的亲核前线电子密度 (1/370) 15200505003 2010-04-12 2010-04-12 20:14:08 by zhou2009
    [Gaussian] 【求助】Gaussian计算中的错误 (1/382) shontao 2010-04-12 2010-04-12 19:47:26 by Roseshu
    [Gaussian] 【求助】一个错误,求助一下。 (3/325) dukelr 2010-04-12 2010-04-12 19:08:10 by viger87
    [Gaussian] 【求助】请问出现这个问题是为什么,怎么解决? (1/505) wdali 2010-04-12 2010-04-12 16:59:54 by fooo
    [Gaussian] 【求助】高斯03优化中常数的问题! (5/559) out_go_ 2010-04-04 2010-04-12 16:04:55 by ccxcyh
    [Gaussian] 【求助】请大家看看下面这两种振动模式~~ (5/368) qzhaosdu 2010-04-10 2010-04-12 16:03:15 by guoguo228
    [量化新手 ] 【求助】净电荷之和 (1/404) 15200505003 2010-04-12 2010-04-12 15:05:22 by zhou2009
    [量化新手 ] 【求助】分子轨道和化学性质问题 (6/413) lee-town 2010-03-06 2010-04-12 14:48:16 by zhou2009
    [Gaussian] 【求助】双原子分子势能曲线    ( 1 2 ) (QC强帖+1)(17/1568) forestwolf9291 2010-04-09 2010-04-12 14:35:49 by yjcmwgk
    [Gaussian] 【求助】大家帮忙看看这个审稿意见怎么办?    ( 1 2 ) 13 (15/822) zyr3365754 2010-04-11 2010-04-12 12:35:39 by mengfc
    [Gaussian] 【求助】请问Y原子用什么赝势? 2 (4/500) uuv2010 2010-04-11 2010-04-12 11:41:30 by yjcmwgk
    [Gaussian] 【求助】求教配分函数! 1 (4/778) an6031 2009-05-01 2010-04-12 11:06:22 by lb1586551
    [Gaussian] 【求助】大家帮我翻译一下这句话,我不太懂这句话的意思,谢谢 (1/268) LuPeng5366 2010-04-12 2010-04-12 10:57:41 by wdali
    [Gaussian] 【求助】Gaussian09 B3lyp-D 出错 (9/928) meijiajing 2010-04-10 2010-04-12 10:43:23 by yjcmwgk
    [量化新手 ] 【求助】重原子 (1/269) 15200505003 2010-04-12 2010-04-12 10:23:31 by zhangmt
    [量化图形 ] 【求助】构型 (3/390) 15200505003 2010-04-11 2010-04-11 21:58:14 by wzh上善若水
    [Gamess/ ] 【求助】Gamess编译问题,ia32? (0/210) lyfxie8607 2010-04-11 2010-04-11 21:45:45 by lyfxie8607
    [ChemOff ] 【求助】Chemdraw里怎么画氢键 (2/10954) 我思固我在 2010-03-05 2010-04-11 21:32:09 by bishuiq
    [ChemOff ] 【讨论】化学键 画法 讨论?    ( 1 2 ) (评阅+1) (15/1207) bbslover 2009-11-11 2010-04-11 20:38:14 by sunhaitao
    [Gaussian] 【求助】关于一个过渡态的问题 (1/375) jilinjohn 2010-04-11 2010-04-11 15:50:54 by 3867826
    [ADF/Dal ] 【求助】ADF的两个小问题 4 (1/305) huangyc 2010-04-10 2010-04-11 12:33:57 by beefly
    [其他] 【求助】研究分子光学活性机理的进来交流一下(严禁灌水) (1/196) lllswy 2010-04-10 2010-04-11 11:01:06 by zhangmt
    [Gaussian] 【求助】电子亲和势怎么计算呢? 10 (9/1915) yuanke1008 2010-04-07 2010-04-11 10:03:01 by bookworm11
    [量化图形 ] 【求助】请问这样的图片是用什么画出来的呀    ( 1 2 ) (10/822) lucheng336 2009-04-25 2010-04-10 23:11:24 by sunhaitao
    [量化新手 ] 【讨论】量子力学学的不好,但喜欢量子化学,来得及吗    ( 1 2 ) (17/1415) 396533345 2010-03-22 2010-04-10 21:10:56 by yzcluster
    [个人文集] 【小卒个人文集】从orca官网上整理的一些东西 (评阅+10) (4/737) yjcmwgk 2010-04-10 2010-04-10 20:14:11 by yzcluster
    [其他] 【求助】中科院化学所 有那几位教授是做计算的?    ( 1 2 ) (12/863) 3867826 2010-04-07 2010-04-10 20:06:16 by 3867826
    [量化新手 ] 【求助】文献中术语 (1/220) gongshua 2010-04-10 2010-04-10 16:39:28 by qzhaosdu
    [Gaussian] 【讨论】量化计算 gaussian03用户QQ群 (评阅+1) (1/69) tangbaowei 2010-04-10 2010-04-10 13:47:24 by yjcmwgk
    [量化图形 ] 【求助】反应中心 (1/159) hedan1215 2010-04-10 2010-04-10 13:40:20 by gyli
    [Gaussian] 【求助】请教个OPT的问题~~ (6/486) qzhaosdu 2010-04-02 2010-04-10 11:50:32 by wzh上善若水
    [Gaussian] 【求助】Severe Error Message # 2070 ! (7/7179) sunhaitao 2010-04-09 2010-04-10 11:38:34 by yjcmwgk
    [Gaussian] 【求助】gaussian 溶剂化效应 关键词 6 (8/1337) tony199 2010-03-22 2010-04-10 11:36:49 by yjcmwgk
    [Gaussian] 精华I【求助】大家认为pi-pi相互作用的本质是什么?    ( 1 2 3 4 5 6 ) (59/10580) yjcmwgk 2009-12-01 2010-04-10 09:32:53 by yoghurt117
    [版务] [关贴]【活动】关于本版的子版问题,请虫友们发表意见(回帖就给两金币)    ( 1 2 3 4 5 6 .. 9 ) (85/2698) yjcmwgk 2009-11-30 2010-04-10 08:58:29 by gaoxiaoli
    [版务] [关贴]【活动:版块建设】我是版主我作主,我是专家我当家”有奖活动!回贴就给2金币    ( 1 2 3 4 5 6 .. 10 ) (评阅+5) (95/2777) yjcmwgk 2009-11-28 2010-04-10 08:53:47 by gaoxiaoli
    [量化新手 ] 【求助】有关过渡金属化合物 (5/425) 小小笑 2010-04-06 2010-04-10 08:51:47 by yjcmwgk
    [Molpro/ ] 【讨论】计算 (2/286) suntiemin8998 2010-04-09 2010-04-09 23:43:53 by coco6700
    [量化图形 ] 【求助】如何按自己意愿固定坐标轴方向 (6/932) shinee 2010-03-11 2010-04-09 23:24:28 by xuhu_11
    [Gaussian] 【求助】Gaussian03 中怎么计算温度 (1/342) xushuhong 2010-03-22 2010-04-09 22:34:15 by sculhf
    [Gaussian] 【讨论】Gaussian中PBC可以做能带图吗? (6/529) zindo 2010-04-08 2010-04-09 20:55:24 by fcfifa2002
    [版务] 投票:  [关贴]【调查】关于量化版帖子分类高亮制度的讨论及投票(投票有奖)    ( 1 2 3 ) (评阅+110) (21/623) aylayl08 2010-04-01 2010-04-09 20:51:31 by fcfifa2002
    [Semi-em ] 【求助】急求RM1半经验计算法 软件!!!    ( 1 2 ) 30 (11/667) yunyatou 2010-04-08 2010-04-09 18:45:04 by yunyatou
    [量化新手 ] 【求助】half-ferromagnetic material 是什么东西啊? (3/392) Neoo 2010-04-08 2010-04-09 16:19:20 by Neoo
    [量化图形 ] 【求助】输出文件能量选择 (5/458) 15200505003 2010-04-08 2010-04-09 16:13:05 by zhaoxia2501
    [Gaussian] 【求助】优化出错了,求助 (3/285) liujodan 2010-04-09 2010-04-09 16:09:02 by liujodan
    [Gaussian] 【求助】CCSD(T) 无故中断 8 (1/374) suntao1982 2010-04-09 2010-04-09 15:17:06 by heyo_123
    [Gaussian] 【求助】优化过渡态不成键 (5/510) cxc521 2010-04-08 2010-04-09 15:11:03 by heyo_123
    [其他] 【资源】【资源】计算模拟区区刊第一期正式发布 (8/621) yjcmwgk 2010-03-04 2010-04-09 14:24:37 by kexuedao
    [版务] 【200金币发放中】热烈欢迎zhou2009先生和aylayl08先生任量子化学版版主    ( 1 2 3 4 5 6 .. 11 ) (评阅+210) (101/2403) yjcmwgk 2010-03-31 2010-04-09 13:44:08 by sunjibo120
    [Gaussian] 【求助】各位大哥Gview03出现问题 (1/328) liujodan 2010-04-09 2010-04-09 12:42:03 by yaoed
    [Gaussian] 【求助】gaussian出错求助 (7/757) S07111072 2009-05-26 2010-04-09 10:44:26 by hfdaiyun
    [Gaussian] 【求助】IRC 计算出错分析 (0/549) chemzhh 2010-04-07 2010-04-09 08:50:16 by chemzhh
    [Gaussian] 【求助】电荷密度大小对几何结构有影响吗? (0/258) nxf_2008 2010-04-07 2010-04-09 08:49:59 by nxf_2008
    [量化图形 ] 【求助】电子光谱图的做法 (5/486) wanghui381 2010-04-08 2010-04-09 08:48:39 by gyli
    [NBO/AIM] 【求助】关于AIM分析的两个问题    ( 1 2 ) (10/1430) piaoma 2009-11-17 2010-04-09 00:51:48 by qzhaosdu
    [其他] 【求助】救助一个量子化学基础问题 (6/410) lastzealot 2010-04-08 2010-04-09 00:12:30 by zyt3312515
    [Gaussian] 【求助】含有重金属的有机配合物在优化和计算分子轨道时? (1/357) sunhaitao 2010-04-08 2010-04-08 22:17:07 by yjcmwgk
    [Gaussian] 【求助】金属配合物优化出错 2 (4/512) xner 2010-04-08 2010-04-08 20:09:19 by zindo
    [量化新手 ] 【求助】黄酮类物质糖苷键断裂能量的计算求教! (4/478) ppcat 2010-04-07 2010-04-08 16:29:54 by ppcat
    [量化图形 ] 【求助】GaussView画离子 (7/1775) 569480531 2010-03-07 2010-04-08 15:39:46 by wzh上善若水
    [量化图形 ] 【求助】用高斯view怎么看优化的的能量曲线 (5/2354) haibo66878779 2010-04-07 2010-04-08 15:19:45 by wzh上善若水
    [Gaussian] 【求助】Linux下运行高斯,停电怎么办 (5/520) cj4566 2010-04-07 2010-04-08 14:06:24 by aioria
    [Gaussian] 【求助】如何判断单体和二聚体哪个更稳定? (3/405) liweiyi198 2010-04-07 2010-04-08 13:11:46 by zhangmt
    [其他] 【求助】D3d-C12H12 IR谱图 4 (2/231) zhaoxia2501 2010-04-06 2010-04-08 11:34:44 by zhaoxia2501
    [其他] 【求助】Born--oppenheimer 近似在分子能级计算中的应用 (0/22) 月浅浅 2010-04-08 2010-04-08 11:01:13 by 月浅浅
    [Gaussian] 【求助】有关偶极距和转动常数的问题 1 (0/197) 风干了 2010-04-08 2010-04-08 09:37:37 by 风干了
    [ADF/Dal ] 【讨论】ADF的怪异现象! (4/467) wtscrystal 2010-04-06 2010-04-08 08:23:12 by wtscrystal
    [Gaussian] 【求助】如果要分析分子A与分子B逐渐靠近时候的能量变化,该怎么办? (5/348) qzhaosdu 2010-04-07 2010-04-07 21:21:45 by recoli
    [量化新手 ] 【求助】基组重叠校正 (1/363) tuzi198711 2010-04-07 2010-04-07 18:54:42 by qzhaosdu
    [量化新手 ] 【讨论】研究聚合反应机理选择Gaussian还是Material studio好? (3/377) lovemydog 2010-04-06 2010-04-07 16:37:28 by pwzhou
    [量化新手 ] 【讨论】量子化学计算简便的问题 (7/547) fegnzaixie 2010-04-05 2010-04-07 13:53:13 by sobereva
    [Gaussian] 【求助】设置HF的含量 7 (1/394) zhonglei109 2010-04-06 2010-04-07 13:13:24 by qzhaosdu
    [Gaussian] 【原创】本人新建了一个高斯群。请大家多多参与 (0/288) tangbaowei 2010-04-07 2010-04-07 09:56:04 by tangbaowei
    [NBO/AIM] 【求助】使用GENNBO5.0W计算出现内存不够的问题?怎么解决 (4/367) 学员5dMass 2010-04-05 2010-04-06 23:10:32 by beefly
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