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[热点] 博士读完未来一定会好吗 stryry 2025-12-15 刚刚
[其他] 【求助】请问一下,最近有没有能源类的会议在征稿啊? (0/148) lijie110 2010-11-30 2010-11-30 10:56:30 by lijie110
[Turbomo ] 【求助】麻烦高手指点一下。 (1/485) phoenixydp 2010-08-31 2010-11-30 10:21:21 by guoxl886
[其他] 【求助】熔点变化问题 (3/660) fengshiquan 2010-11-29 2010-11-30 10:15:30 by fengshiquan
[Turbomo ] 【求助】请教高手turbomole中可以固定原子吗? (6/1029) guoxl886 2010-11-28 2010-11-30 10:13:24 by guoxl886
[其他] 【求助】单晶测不出来,如何画晶体结构 (2/419) boylc789 2010-11-29 2010-11-30 09:21:54 by boylc789
[NBO/AIM] 【求助】NBO中的electron density (10/1363) sunxiuxin 2010-11-27 2010-11-30 08:13:07 by sunxiuxin
[量化新手 ] 【求助】Fortran程序中的错误? (2/251) chenmin0373 2010-11-29 2010-11-30 02:44:10 by fooo
[量化新手 ] 【求助】请问这些结构化学符号在哪可查啊? (2/620) rongfu1937 2010-11-29 2010-11-29 20:55:16 by ykwang
[Gaussian] 【求助】碳纳米管 (3/561) lyy880530 2010-11-26 2010-11-29 19:46:17 by lyy880530
[Gaussian] 【求助】量子化学计算为什么会很精确? (7/1138) allenjobsf853 2010-11-18 2010-11-29 16:05:41 by hq2010
[量化新手 ] 【求助】做guassian练习完,提示Test job not archived? (4/1139) jchenah 2010-11-26 2010-11-29 15:55:26 by wushidi
[Gaussian] 【求助】含时密度泛函计算金团簇的激发态输出出错 (8/2658) bjwang 2010-11-28 2010-11-29 15:17:53 by bjwang
[量化新手 ] 【求助】优化结果中有多组键长数据( Distance matrix (angstroms)),我该用哪一组 (3/792) Hansongtao 2010-11-25 2010-11-29 15:16:52 by boylc789
[量化新手 ] 【求助】请教各位数据库问题 (2/287) qida 2010-11-24 2010-11-29 15:15:01 by boylc789
[其他] 【分享】有奖活动通知--请点击里面链接    ( 1 2 ) (10/865) fegg7502 2010-04-02 2010-11-29 15:00:57 by boylc789
[Gaussian] 【求助】求书:Handbook of Computational Quantum Chemistry (6/823) fkingdeath 2010-08-24 2010-11-29 14:52:13 by chenhang07
[Gaussian] 【讨论】VMOdes软件分析各原子轨道对HOMO轨道的贡献 (1/469) zhangwc5020 2009-12-26 2010-11-29 13:08:02 by liguanghua
[Gaussian] 【求助】关于VMOdes的data.txt (1/284) xiaoxiao136 2010-09-08 2010-11-29 13:04:52 by liguanghua
[其他] 【求助】The weak hydrogen bond: in structural chemistry and biology (2/529) piaoma 2010-11-28 2010-11-29 13:00:55 by zhoujian0537
[Gaussian] 【求助】实际处理时,有谁用HOMO-HOMO作用解释过。 (金币≥1)(5/96) yuanzou3015 2010-11-28 2010-11-29 12:31:12 by manson1998
[其他] 【其他】庆祝计算模拟区成立三周年活动暨区刊《RCS》创刊一周年    ( 1 2 3 4 5 6 .. 22 ) (评阅+297) (217/7282) fegg7502 2010-11-01 2010-11-28 16:38:27 by 朝阳王
[量化新手 ] 【求助】我的课题应该选择哪个量化软件啊 (金币≥15)(3/106) 学员jDhte6 2010-11-25 2010-11-28 13:19:28 by hexinchem
[Gaussian] 【求助】请教, KH的组态 (1/257) 906980368 2010-11-26 2010-11-28 13:00:12 by zhoujian0537
[Gaussian] 【求助】高斯结果能看logP吗(脂水系数) (3/865) liuxiaomai 2010-11-26 2010-11-28 12:59:38 by zhoujian0537
[Gaussian] 【求助】键的临界点(bond critical point)怎么通过计算得到? (2/1640) 043114076 2010-11-27 2010-11-28 12:56:33 by zhoujian0537
[Gaussian] 【求助】过渡态,是否也有必要测试,波函数稳定性? (1/699) 奔鲨 2010-11-28 2010-11-28 12:55:34 by zhoujian0537
[其他] [专家] 【求助】求分子模拟论坛上黄美纯老师密度泛函理论的PPT (5/1230) jiewei 2010-11-26 2010-11-28 11:09:40 by chenhang07
[Turbomo ] 【求助】大家都是怎么解决计算中途停电问题的    ( 1 2 ) (12/1757) star2010 2010-11-25 2010-11-28 11:07:12 by gmy1990
[Gaussian] 【求助】做guassian练习完,提示Test job not archived? (4/1007) jchenah 2010-11-25 2010-11-28 10:10:13 by hq2010
[Turbomo ] 【求助】谁有Turbomole 中 Tutorial 手册 (2/712) 王洪斐 2010-09-29 2010-11-28 08:55:16 by guoxl886
[量化图形 ] 【求助】我的GV这是怎么了? (7/731) mengfc 2010-11-27 2010-11-27 22:17:29 by mengfc
[Gaussian] 【求助】求助计算静电力的方法 (3/504) topten-gg 2010-11-27 2010-11-27 21:21:54 by sculhf
[Gaussian] 【求助】过渡态计算错误 (1/368) cuilan 2010-11-27 2010-11-27 15:12:51 by a-b-c
[Gaussian] 【求助】高斯03 中怎样将一个原子设成离子。 (1/692) yuyanfeiwu 2010-11-27 2010-11-27 10:26:16 by quantumor
[Gaussian] 【求助】关于拉曼谱 (7/647) mikesnow 2010-10-18 2010-11-26 22:55:36 by 4010808
[Gaussian] 【求助】DSSC中电子从Dye注入TiO2时的吉布斯自由能的变化的计算方法 (2/301) 越走越远 2010-11-19 2010-11-26 21:58:15 by 越走越远
[Gaussian] 【求助】谁有高斯09的中文用户手册 (2/553) liweiyi123456 2010-11-26 2010-11-26 20:38:39 by Jasminer
[Gaussian] 【求助】Gaussview 下 有没有简单的办法 量做出来表面的直径 (1/362) topten-gg 2010-11-26 2010-11-26 17:03:58 by 4010808
[Gaussian] 【求助】计算出错 (1/269) onion007 2010-11-26 2010-11-26 13:56:48 by heyo_123
[量化新手 ] 【求助】在同样理论模型下,是否基组越大,计算越精确? (3/791) Hansongtao 2010-11-26 2010-11-26 13:07:11 by beefly
[量化新手 ] [关贴]【求助】密立根电荷的单位是什么啊? (9/2588) sanshi9605 2010-03-19 2010-11-26 12:57:49 by xk6891
[Gaussian] 【求助】高斯计算输入的分子结构一般会在哪类文献中可以查阅到? (8/1424) guohui_Hao 2010-11-25 2010-11-26 11:58:26 by guohui_Hao
[Gaussian] 【求助】疑问 (4/402) zxg200910 2010-11-22 2010-11-26 11:09:56 by zxg200910
[Gaussian] 【求助】Single point energy calculation (1/462) hhaifeng 2010-11-26 2010-11-26 09:56:15 by manson1998
[NBO/AIM] 【求助】三中心两电子键 (2/867) lixue510 2010-11-10 2010-11-26 01:14:48 by papaxia
[Gaussian] 【求助】求山东大学考博英语 (6/612) sunlong650 2010-11-25 2010-11-26 00:32:03 by vink
[Gaussian] 【求助】G03可以用来计算无机晶体的拉曼或红外光谱么?比如说:BaTiO3。 (3/851) feitian7511 2010-11-24 2010-11-25 18:41:53 by yongleli
[量化图形 ] 【求助】求MOLEKEL 4.3 Windows 版本,谢谢 (9/1848) xcyqyz5233 2010-11-19 2010-11-25 16:01:13 by ykwang
[量化新手 ] 【求助】我的课题应该选择哪个量化软件啊 (0/327) 学员jDhte6 2010-11-25 2010-11-25 15:44:07 by zwnjust
[Gaussian] 【求助】gaussian 重复文献工作 (9/1083) guohui_Hao 2010-11-23 2010-11-25 15:21:34 by guohui_Hao
[Gaussian] 【求助】高斯高手请赐教! (2/324) liguanghua 2010-11-24 2010-11-25 12:29:12 by liguanghua
[NBO/AIM] [专家] 【讨论】奇怪的铍-氧键级 (6/2225) beefly 2010-02-06 2010-11-25 11:52:49 by tiechong
[量化新手 ] 【求助】如何使用Gaussian中没有的基组 谢谢帮助! (4/1444) zzti314 2010-11-04 2010-11-25 10:12:00 by yjcmwgk
[Gaussian] 【资源】各种基组 比较全 希望能对需要的人有所帮助! (评阅+4) (7/802) zzti314 2010-11-04 2010-11-25 09:53:36 by zdqcool2008
[NBO/AIM] 【求助】关于NBO输出结果 (1/396) liuzhengjun0427 2010-11-22 2010-11-25 09:22:43 by liuzhengjun0427
[Gaussian] 【求助】gaussian自带的练习 (2/421) jchenah 2010-11-24 2010-11-24 23:46:04 by lingznpmg
[Gaussian] 【求助】iop(6/7=3)中,iop全称是什么    ( 1 2 ) (16/3097) zcntydyd 2010-11-15 2010-11-24 22:50:43 by lingznpmg
[Gaussian] 【求助】高斯固定优化的问题 (2/694) amytaotao 2010-11-21 2010-11-24 20:42:31 by amytaotao
[其他] 【求助】求助计算晶体原子面密度的方法或者软件 (0/490) xiao9xie 2010-11-24 2010-11-24 19:21:28 by xiao9xie
[Gaussian] 【求助】如何用GaussView4.12的Save Movie保存为.gif文件 (4/3137) wutongshun 2010-11-24 2010-11-24 17:20:27 by wutongshun
[Molpro/ ] 【求助】怎么样计算平衡核间距??? (0/1917) 66jia66 2010-11-24 2010-11-24 16:38:39 by 66jia66
[Gaussian] 【讨论】我计算的超级极化率大不大? (0/342) 小虫迷 2010-11-24 2010-11-24 16:20:58 by 小虫迷
[Molpro/ ] 【求助】molpro 中提交任务后出现 segmentation violation并且算不出能量 (2/717) she2holyboy 2010-11-23 2010-11-24 15:01:08 by she2holyboy
[Gaussian] 【求助】关于gaussian components 的疑问 (0/258) hijianfeng 2010-11-24 2010-11-24 14:08:04 by hijianfeng
[其他] 【求助】如何计算乳酸分子的大小 (2/673) zhouxu1986 2010-11-24 2010-11-24 13:12:19 by zhouxu1986
[Gaussian] 【求助】优化出错 (0/337) 学员6M2Lo5 2010-11-24 2010-11-24 12:39:34 by liaozw
[Gaussian] 【求助】高斯 预优化问题 (3/424) guohui_Hao 2010-11-23 2010-11-24 09:43:31 by manson1998
[ChemOff ] 【求助】mopac2007使用教程 (3/664) xiaoke8811 2010-10-19 2010-11-23 19:52:39 by guohui_Hao
[Gaussian] 【求助】CO和H2O合成HCOOH中间态 (9/786) jafeguo 2010-11-14 2010-11-23 19:47:37 by jafeguo
[Gaussian] 【求助】Gaussian input file for linux (4/1068) hhaifeng 2010-11-23 2010-11-23 18:52:40 by hhaifeng
[Gaussian] 【求助】理论计算氧化还原势 (0/558) 求学者@凤子 2010-11-23 2010-11-23 18:12:05 by 求学者@凤子
[其他] 【讨论】RCS第三期啥时候出来啊 (4/418) boylc789 2010-11-21 2010-11-23 17:07:06 by boylc789
[Gaussian] 【求助】在oniom计算中amber电荷是怎么得到的 (1/675) zhj10.26 2010-11-23 2010-11-23 12:17:05 by xuhu_11
[其他] 【调查】投JPC的时候能不能直接推荐主编作编辑 (3/426) tiechong 2010-11-22 2010-11-23 11:42:26 by hexinchem
[Gaussian] 【求助】新虫请教一个求CV的问题 (0/308) pxjdal 2010-11-23 2010-11-23 10:13:26 by pxjdal
[其他] 【其他】看图识人 (评阅+5) (金币≥100)(17/168) yalefield 2010-11-22 2010-11-23 08:03:11 by 我非我亦我
[Gaussian] 【求助】Gaussian可以计算分子的绝对熵吗?谢谢! (0/264) freesea 2010-11-22 2010-11-22 21:32:49 by freesea
[其他] 【其他】[转述]由吃自助引起的轨道变化,搞计算的人才能看懂    ( 1 2 ) (评阅+2) (11/960) hairan 2010-11-21 2010-11-22 18:13:38 by zzh12369
[其他] 【讨论】建议弄一个高斯错误电子手册 (2/310) boylc789 2010-11-21 2010-11-22 11:57:36 by boylc789
[量化新手 ] 【原创】Duschinsky effect 是什么意思?怎样解释? (0/774) yangqianliu 2010-11-22 2010-11-22 11:28:09 by yangqianliu
[Gaussian] 【求助】求G03或09 (4/476) 艄公的船 2010-11-08 2010-11-22 10:22:25 by daxie001
[Gaussian] 【求助】含时密度泛函(TD-DFT)在gaussian的输入文件中如何表示? (7/2138) bjwang 2010-11-21 2010-11-22 10:12:55 by liuzhengjun0427
[Gaussian] 【讨论】疑问 (1/219) zxg200910 2010-11-21 2010-11-22 10:05:44 by manson1998
[Gaussian] 【求助】高斯 优化 (1/354) guohui_Hao 2010-11-22 2010-11-22 09:56:31 by manson1998
[Gaussian] 【求助】求助高斯计算结果分析 (3/1142) wangwei.sxu 2010-11-22 2010-11-22 09:46:59 by ykwang
[Gaussian] 【求助】oniom计算挂在301 (1/385) kathy2008 2010-11-22 2010-11-22 08:05:43 by ykwang
[Gaussian] 【求助】高斯多步计算输入文件是否正确? (评阅+3) (2/1019) zmj110 2010-11-21 2010-11-22 00:14:33 by hexinchem
[Gaussian] 【求助】化学势和自由能的理解 (5/1253) ustbwgs 2010-11-17 2010-11-22 00:11:59 by hexinchem
[Gaussian] 【讨论】电荷数和磁矩计算 (1/373) lixf 2010-11-19 2010-11-21 17:34:00 by lixf
[Gaussian] 【求助】有人做过Orbital mixing coefficient这方面的练习没有 (1/247) kathy2008 2010-11-15 2010-11-21 15:38:55 by boylc789
[Gaussian] 【求助】优化出错怎么办 (2/489) jchenah 2010-11-15 2010-11-21 15:35:33 by boylc789
[Gaussian] 【求助】过渡态能计算溶剂化效应吗 (4/1296) violamaoji 2010-11-16 2010-11-21 15:29:23 by boylc789
[Gaussian] 【求助】gaussian03运行中的内存问题。 (2/425) jchenah 2010-11-16 2010-11-21 15:27:25 by boylc789
[Gaussian] 【求助】关于节点,关于%LindaWorkers (1/979) suosuosky 2010-11-18 2010-11-21 15:07:46 by boylc789
[Gaussian] 【求助】优化T2 T3...态的问题 (1/238) jysgg1015 2010-11-18 2010-11-21 15:01:51 by boylc789
[Gaussian] 【求助】怎么用高斯处理一批分子 (5/784) 秋雨子 2010-11-21 2010-11-21 14:42:37 by boylc789
[Gaussian] 【求助】溶剂中的分子结构优化 (1/372) zxg200910 2010-11-18 2010-11-21 14:36:50 by boylc789
[量化新手 ] [关贴]【求助】要写量化综述,急急急急,求助 (5/834) gougaozhan 2010-11-19 2010-11-21 14:21:00 by boylc789
[Gaussian] 【求助】[求助] 赝势与全电子基组平衡的问题 (1/526) spring965 2010-11-21 2010-11-21 14:20:34 by Jasminer
[ADF/Dal ] 【求助】adf如何算光电子谱    ( 1 2 ) (11/1567) xiaoxiao136 2010-07-08 2010-11-21 11:48:24 by stevenabing
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