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    [热点] AI论文写作工具:是科研加速器还是学术作弊器? 13721054213 2025-12-06 刚刚
    [Gaussian] 【求助】氢键的问题    ( 1 2 ) (14/1351) caohuiming 2009-10-14 2009-10-17 22:28:30 by sshadow
    [Gaussian] 【求助】计算电子密度差CDD的疑问 (0/186) lihb734 2009-10-17 2009-10-17 18:37:26 by lihb734
    [其他] 【求助】构象问题 (2/178) iam_saving 2009-10-17 2009-10-17 13:39:09 by yytsnake
    [Gaussian] 【求助】我想学习关于势能面的圆锥交叉点的知识。我该看什么书或资料? (7/940) yjcmwgk 2009-10-15 2009-10-17 10:43:42 by yytsnake
    [Gaussian] 【求助】irc的结构与ts的结构相近 (6/824) liujl 2009-10-16 2009-10-17 10:20:45 by yytsnake
    [其他] 【讨论】大家能介绍一下国内做分子模拟的研究组有哪些吗? (8/656) 时光匆匆 2009-10-14 2009-10-16 22:51:58 by tiechong
    [Gaussian] 【求助】如何算electron density difference? (8/713) duanya061 2009-10-16 2009-10-16 21:15:39 by yjcmwgk
    [其他] 【求助】晶格膨胀的模拟机理是啥? (2/281) tfl03 2009-10-16 2009-10-16 17:22:29 by lei0736
    [Molpro/ ] 【经验】求Molpro程序 (3/839) wangf811 2009-09-20 2009-10-16 16:35:54 by wangf811
    [Gaussian] 【讨论】Windows7正式版即将面市,windows系统下计算谁的效率最高? (评阅+2) (2/329) purewater2715 2009-10-16 2009-10-16 14:59:28 by purewater2715
    [Gaussian] 【求助】实验室要买台电脑作计算用,大家有可以推荐的配制吗?(好贴有奖)    ( 1 2 3 ) (28/1314) kgwang112 2009-10-12 2009-10-16 11:28:59 by xiaopang213
    [Gaussian] 【求助】请教 (0/100) onion007 2009-10-16 2009-10-16 11:19:15 by onion007
    [Gaussian] 【分享】gaussian 计算经验交流群号 (1/83) 半支烟5591 2009-10-14 2009-10-16 11:15:28 by G03W
    [版务] [关贴]【活动】我心目中的分子模拟版(征集整改意见,回帖者均有金币拿)    ( 1 2 3 ) (21/811) yjcmwgk 2009-10-03 2009-10-16 11:09:16 by Judy6157
    [Gaussian] 【分享】发现新高斯群QQ群91917055 (0/34) G03W 2009-10-16 2009-10-16 11:04:33 by G03W
    [Gaussian] 【讨论】Gauss09计算频率问题(已解决) (5/524) ljfyf 2009-10-15 2009-10-16 09:31:25 by 布丁3835
    [其他] 【求助】moldflow软件进行共注射成型模拟 (0/299) wildfire2038 2009-10-15 2009-10-15 21:38:19 by wildfire2038
    [Gaussian] 【求助】关于两个振动模式的耦合问题 (2/182) xixi1007 2009-10-15 2009-10-15 19:14:08 by xixi1007
    [Gaussian] 精华I【转帖】转:一些计算化学相关的免费的在线数据库、分子结构库及工具    ( 1 2 ) (57/9252) yjcmwgk 2009-08-20 2009-10-15 15:11:50 by hz391245
    [Gaussian] 【求助】关于计算软件的价格    ( 1 2 ) (10/1512) mengfc 2009-10-13 2009-10-15 12:10:45 by bay__gulf
    [其他] 【求助】如何计算配合物的结构 (3/484) 佟国维 2009-10-14 2009-10-15 01:11:21 by wh-32290
    [Gaussian] 【求助】请问401#错误一般怎么修正? (1/460) priest2518 2009-10-14 2009-10-14 22:58:18 by 半支烟5591
    [Gaussian] 【求助】Opt以后计算频率来确认 (4/649) tiechong 2009-10-13 2009-10-14 22:50:32 by majun04
    [Molpro/ ] 【求助】no convergency in dis1, 是什么意思? (5/826) 906980368 2009-10-11 2009-10-14 21:32:38 by 906980368
    [Molpro/ ] 【求助】请看一下Molpro的错误    ( 1 2 3 ) (20/1100) coco6700 2009-09-20 2009-10-14 21:03:28 by coco6700
    [Molpro/ ] 【求助】bh能量 (6/792) coco6700 2009-09-24 2009-10-14 20:46:52 by 906980368
    [其他] 【讨论】有smiles分子格式,如何得到相应的2D和3D化学结构式? (4/676) bbslover 2009-10-14 2009-10-14 20:29:04 by bbslover
    [Gaussian] 【求助】gauss中Dyson Orbital 的计算 1 (6/444) powerful77 2009-10-09 2009-10-14 19:45:31 by powerful77
    [Gaussian] 【求助】优化出错 (5/309) xiaofen 2009-10-14 2009-10-14 18:52:07 by xiaofen
    【求助】ADF2009的 安装问题 5 (1/234) yqzhang6518 2009-10-05 2009-10-14 18:22:14 by lihb734
    [Gaussian] 【求助】HOMO LOMO (8/932) wushuang7523 2009-10-13 2009-10-14 18:06:14 by ganlh
    [其他] 【求助】amber 安装问题 10 (1/237) kecy 2009-10-14 2009-10-14 14:38:51 by abbott
    [其他] [关贴]【求助】这两个基组差别大吗? (7/887) rencuihuan_0212 2009-10-13 2009-10-14 14:14:59 by yjcmwgk
    [Gaussian] 【求助】频率计算 (1/250) nanasj 2009-10-14 2009-10-14 14:07:21 by liuxiaocunde
    [Gaussian] 【讨论】高斯不要显卡行不?(    ( 1 2 ) (11/974) kgwang112 2009-10-13 2009-10-14 10:56:33 by czyzsu
    [Gaussian] 【讨论】大基组的BSSE问题 10 (7/429) coolrainbow 2009-10-12 2009-10-14 10:17:22 by coolrainbow
    [Gaussian] 【求助】ChemBioOffice2008对gamess,gaussian等如何调用? (4/406) feitianlv 2009-10-13 2009-10-14 00:59:38 by wxcl8826
    [Gaussian] 【求助】安装问题 (7/680) 点点儿 2009-10-13 2009-10-13 22:56:08 by mengfc
    [Gaussian] 【求助】急求助关于HOMO-LUMO Gap问题(已解决)    ( 1 2 3 ) (25/2258) sculhf 2009-10-10 2009-10-13 21:45:21 by sunday6392
    [Gaussian] 【求助】高斯安装版本问题 (6/578) 043114076 2009-10-12 2009-10-13 20:13:06 by 043114076
    [Gaussian] 【求助】高斯出错信息 (0/228) hongchen973 2009-10-13 2009-10-13 19:58:59 by hongchen973
    [Molpro/ ] 【求助】能量扫描的问题 (2/443) coco6700 2009-09-24 2009-10-13 19:07:05 by coco6700
    [其他] 【转载】提供一个计算化学相关的工作信息 (0/274) Jasminer 2009-10-13 2009-10-13 17:51:15 by Jasminer
    [Gamess/ ] 【求助】c2v对称的分子的单点,总不收敛 (3/348) 北京一叶567 2009-10-02 2009-10-13 16:16:33 by ccyb
    [Gamess/ ] 【求助】不同原子,不同基组 (2/285) weixp2008 2009-09-14 2009-10-13 15:57:24 by ccyb
    [Molpro/ ] 【求助】请帮忙看一下 (2/404) coco6700 2009-09-11 2009-10-13 15:54:42 by ccyb
    [Molpro/ ] 【求助】为什么co (3/501) 66jia66 2009-06-26 2009-10-13 15:51:09 by ccyb
    [其他] [关贴]【求助】键离解能怎么查找 (4/327) wl080730 2009-10-13 2009-10-13 15:43:11 by ccyb
    [Molpro/ ] 【求助】求助】co能量扫描出错 (5/678) 66jia66 2009-07-29 2009-10-13 15:38:45 by ccyb
    [其他] 【资源】新书介绍Computational Chemistry Workbook (评阅+2) (0/207) xiaowu759 2009-10-13 2009-10-13 15:13:39 by xiaowu759
    [HyperCh ] 【求助】请教hyperchem (1/195) lijie110 2009-10-11 2009-10-13 10:11:47 by lijie110
    [Gaussian] 【求助】急盼解决:超临界scCO2做为溶剂,考虑其溶剂化效应,采用Gaussian中PCM模型如 (9/935) sxguoch 2009-10-11 2009-10-13 09:50:55 by sxguoch
    [Gaussian] 【求助】如何用Gaussian简单地模拟几个相同分子的聚集状态? (6/722) xtdut 2009-10-09 2009-10-13 09:47:05 by xtdut
    [Gaussian] 【求助】计算吸收光谱时如果有两种容易怎么设置路径啊? (0/120) lixiaona158 2009-10-13 2009-10-13 09:43:53 by lixiaona158
    [其他] 【求助】燃烧热是正值的物理意义是什么? (0/105) yu10230612 2009-10-13 2009-10-13 08:52:49 by yu10230612
    [Gamess/ ] 【求助】gamess安装问题 (8/1049) 043114076 2009-03-12 2009-10-13 08:29:46 by 043114076
    [量化图形 ] 【求助】Gaussian view不好用~~ (6/1099) hongchen973 2009-10-12 2009-10-12 22:27:34 by erylingjet
    [Gaussian] 【资源】G03 F 版本 哪里能下载? (0/190) ccyb 2009-10-12 2009-10-12 22:05:48 by ccyb
    [Gamess/ ] 【求助】计算顺反异构体能垒用Gamess合适吗 (6/834) peptide2882 2009-03-01 2009-10-12 21:48:20 by ccyb
    [Gamess/ ] 【求助】怎样在DOS下运行PC-Gamess (4/828) lb1586551 2008-12-03 2009-10-12 21:43:38 by ccyb
    [Gamess/ ] 【求助】Gamess优化出错 (5/809) pinebj 2009-02-18 2009-10-12 21:40:08 by ccyb
    [Gamess/ ] 【求助】请教MCSCF做激发态 (3/403) pinebj 2009-09-03 2009-10-12 21:38:12 by ccyb
    [Gamess/ ] 【求助】gamess运行错误 (1/151) weixp2008 2009-10-09 2009-10-12 21:35:02 by ccyb
    [Gaussian] 【求助】如何在Gaussian计算中进行批处理计算 (6/842) xixi1007 2009-10-12 2009-10-12 15:57:49 by hairan
    [Gaussian] 【求助】关于优化问题 (3/621) 点点儿 2009-10-12 2009-10-12 15:23:00 by yytsnake
    [Gaussian] 【经验】自从看了用户手册,收获可大了。 (评阅+2) (6/482) tritiger 2009-10-11 2009-10-12 15:16:22 by 3867826
    [Gaussian] 【求助】TD计算得到的电子吸收带的振子强度与实验值相差较大,为什么? (3/554) xujun0309369 2009-10-11 2009-10-12 11:35:09 by S07111072
    【原创】有关GAUSSIAN ECP基组输入的探讨 (4/1401) 天空空 2009-10-11 2009-10-12 09:52:11 by 天空空
    [Gaussian] 【讨论】基组在关键词行输入和用GEN输入的差别    ( 1 2 ) (评阅+1) (15/1451) gongxd325 2009-10-09 2009-10-12 09:43:38 by gongxd325
    [Gaussian] 【求助】如果没有加pop=full等内容,能在LOG文件中画分子轨道吗 (8/1204) tritiger 2009-10-10 2009-10-12 05:24:16 by tiechong
    [Gaussian] 【求助】QST3出错求助 (1/344) erylingjet 2009-10-11 2009-10-11 22:31:00 by quantumor
    [Gaussian] 【求助】关于高斯空间设置!请高手支招! (6/524) yu10230612 2009-10-10 2009-10-11 14:57:23 by yu10230612
    [Gaussian] 【求助】Gaussian03 任务重启 (3/713) dwma 2009-10-11 2009-10-11 13:41:39 by gongxd325
    [Gaussian] 【求助】求三个物质的CCDC结构,要mol2文件!    ( 1 2 ) (10/536) ppshanshanqiu 2009-10-10 2009-10-11 13:26:38 by yjcmwgk
    [Gaussian] 【求助】mp2计算出错 (9/457) 043114076 2009-10-08 2009-10-11 12:25:57 by 043114076
    [Gaussian] 【求助】ILSW(questions) (2/240) dwma 2009-10-09 2009-10-11 10:29:36 by dwma
    [量化图形 ] 【求助】gauss view 中如果确定化学位移的方向? (2/181) lixiaona158 2009-10-10 2009-10-11 06:46:08 by lixiaona158
    【求助】静电势与电荷密度的关系 4 (5/2081) smellycat623 2009-10-08 2009-10-10 20:03:58 by ZDBWHZ
    [HyperCh ] 【求助】hyperchem求助 (5/628) lijie110 2009-10-07 2009-10-10 19:16:13 by lijie110
    【求助】计算Fe、Ru、Os系列配合物的基组 (5/696) YYTDD1124 2009-10-09 2009-10-10 16:56:14 by YYTDD1124
    [Gaussian] 【求助】做计算时CPU太热    ( 1 2 ) (19/1288) quantumor 2009-10-05 2009-10-10 16:02:14 by yytsnake
    [Gaussian] 【求助】关于PBC (5/602) onion007 2009-10-09 2009-10-10 15:16:43 by easy000
    【讨论】关于symmetry(pg=?)命令的一个疑惑,向各位专家讨教    ( 1 2 ) (15/1172) yjcmwgk 2009-10-08 2009-10-10 14:58:18 by yjcmwgk
    [Gaussian] 【讨论】如何做到有机和计算的衔接 (7/647) tritiger 2009-10-07 2009-10-10 11:43:53 by ganlh
    [Gaussian] 【求助】mp2算频率 5 (5/498) nanasj 2009-09-24 2009-10-10 10:16:29 by hairan
    [Gaussian] 【求助】【超级资源】yjcmwgk原创的30个教程 (5/600) 3867826 2009-09-09 2009-10-09 22:51:19 by 半支烟5591
    [其他] 【求助】有关比对构建蛋白模型的问题,急! (0/78) gytjyb 2009-10-09 2009-10-09 20:12:56 by gytjyb
    [Gaussian] 【求助】如何从LOG文件中找到核磁数据 (2/390) tritiger 2009-10-09 2009-10-09 18:08:40 by wuy069
    [Gamess/ ] 【求助】有关CASSCF计算过渡态的 (1/268) loose7892 2009-10-09 2009-10-09 17:43:32 by yytsnake
    [Gaussian] 【求助】加溶剂优化出错 (3/299) YYTDD1124 2009-09-29 2009-10-09 17:28:09 by yytsnake
    [其他] 【求助】"charge density" 和 “electron density” 的问题 (6/879) flyskysky 2009-06-15 2009-10-09 17:03:32 by zhou2009
    [Gaussian] 【求助】这是什么错误? (9/455) poricaihong 2009-10-05 2009-10-09 12:30:54 by poricaihong
    [Gaussian] 【求助】计算错误 (7/741) wuxianfang534 2009-10-07 2009-10-09 10:53:18 by salooloo001
    [Gaussian] 【求助】#2070错误(L1002)    ( 1 2 ) (12/997) 点点儿 2009-10-07 2009-10-09 10:51:24 by yjcmwgk
    [Molpro/ ] 【求助】鞍点优化 (0/237) 906980368 2009-10-09 2009-10-09 09:20:20 by 906980368
    [Gaussian] 【求助】5个BB 求助Dissociation energy 的求法 (4/451) zyr3365754 2009-10-06 2009-10-08 16:35:10 by mengfc
    [Gaussian] 【整理】高斯09发行注记 (评阅+2) (2/441) 043114076 2009-10-07 2009-10-08 13:59:02 by zxyan
    [量化图形 ] 【其他】isovalue (9/1518) 贾贾 2009-08-09 2009-10-08 13:44:08 by 贾贾
    [Gaussian] 【求助】gaussian计算中三重态T1,T2怎么确定 2 (2/832) weishui03 2009-08-27 2009-10-08 13:14:32 by CKX
    [量化图形 ] 【求助】看静电势哪个颜色表示的静电势大,哪个小 (2/617) tiechong 2009-09-30 2009-10-08 09:51:55 by zhou2009
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