24小时热门版块排行榜    

管理团队 (金币库 106948 充值 )

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

杰出贡献者

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] 存款400万可以在学校里躺平吗 潇潇雨子规啼 2026-01-23 刚刚
[Gaussian] [已完结]〔求助〕有关计算单点能基组选择问题 (6/1572) hlq3175 2013-05-17 2013-07-27 05:38:08 by damihu2011
[Gaussian] [已完结][关贴]请帮助写一个结构优化加水溶解的指令 (0/316) 羊倌 2013-07-26 2013-07-26 22:42:05 by 羊倌
[其他] [已完结]如何回复审稿人 (3/599) 824548681 2013-07-25 2013-07-26 19:11:23 by 824548681
[其他] JCTC现在这么多benchmark的文章 (1/1304) agent99 2013-07-26 2013-07-26 18:10:09 by hee_csu
[Gamess/ ] [已完结]gamess编译正常结束,但是运行出现TCP connet error。 (1/1001) hee_csu 2013-07-25 2013-07-26 17:30:58 by hee_csu
[Gaussian] [已完结]激发态优化老是出错,哪位高手知道怎么修改啊 (5/975) zhangyujin 2013-07-23 2013-07-26 16:32:22 by viger87
[Gaussian] 【求助】分子内氢键能计算公式 (9/2047) sophia_999 2010-06-24 2013-07-26 16:20:10 by damihu2011
[Gamess/ ] [已完结]如何在GAMESS输入文件中指定某个原子带电? (7/1658) Nibelungen 2012-07-03 2013-07-26 13:21:41 by 童生
[Gaussian] [已完结]Guassian初学者求助,希望大神能够指点一下 (2/439) 冬蝴蝶 2013-07-25 2013-07-26 11:32:17 by 亍寞
[Gaussian] [已完结]高斯输入文件中有的键没有连起来影响结构优化结果吗 (2/273) Trevor1983 2013-07-23 2013-07-26 09:57:51 by marson
[Gaussian] [已完结]求助:G03中计算乙醇为溶剂的分子溶剂效应的命令怎么写? (5/1011) yuanyuan1985419 2013-07-06 2013-07-25 23:25:04 by LinaInverse
[Gaussian] 分子动力学的 ADMP 该如何设定温度 (0/1173) x39988 2013-07-25 2013-07-25 17:07:22 by x39988
[Gaussian] [已完结]求高斯输出文件的详细解答    ( 1 2 3 ) (20/2819) lixiaona158 2011-09-01 2013-07-25 17:00:59 by heiying2011
[Turbomo ] 快速稳定量子化学计算软件Turbomole 入门培训课程 (2/1599) 小丑鱼YY 2013-06-09 2013-07-25 16:30:17 by fegg75O2
[其他] [已完结]COLUMBUS PROGRAM 申请 (6/630) xctry 2013-07-21 2013-07-25 16:05:11 by xctry
[量化新手 ] 自学量子化学,何去何从? (6/1322) zengjijun 2013-07-24 2013-07-25 15:13:52 by zengjijun
[Gaussian] 【求助】怎么计算它的E值 (3/671) yaoyinjun 2010-07-14 2013-07-25 11:02:11 by zhou2009
[其他] [已完结]请问一下,BLYP泛函的全称怎么写?要写文章!谢谢! (3/2143) 科学岛 2013-07-24 2013-07-25 09:57:58 by 科学岛
[量化新手 ] 【资源】量子化学:经典科学论文----Quantum Chemistry: Classic Scientific Papers (38/4004) 闻筝雪舞 2010-01-03 2013-07-25 07:41:05 by 伽罗佤
[Gaussian] [已完结][关贴]焓值的计算 (3/1749) 156128305 2013-07-22 2013-07-24 23:00:20 by baoyuan6969
[Gaussian] [已完结]请问如果要考虑dispersion effects,用什么计算方法比较好? (8/863) liweiyi123456 2013-07-23 2013-07-24 11:17:16 by liweiyi123456
[Gaussian] [已完结]电负性和亲电性怎么查看? (5/3305) 淡水浮萍 2013-07-19 2013-07-24 10:17:01 by heavenford
[Gaussian] [已完结]高斯虚频单位 (4/1624) tju_ycw 2013-07-23 2013-07-24 10:16:38 by tju_ycw
[Gaussian] [已完结]想问 Stuttgart RSC Segmented/ECP 和SDD基组的区别的与联系 (0/648) ziyingluo 2013-07-06 2013-07-24 06:57:21 by ziyingluo
[ADF/Dal ] 介电常数 (0/403) chengy1008 2013-07-02 2013-07-24 06:57:16 by chengy1008
[Gaussian] [已完结]求助:溶剂化效应以及激发态下的频率约化因子怎么求得? (0/242) kavey 2013-07-08 2013-07-24 06:57:07 by kavey
[量化新手 ] [已完结]氧化还原电极电位的问题 (0/419) gaomingli5 2013-07-14 2013-07-24 06:56:55 by gaomingli5
[ADF/Dal ] [已完结]ADF报错的处理 (0/576) gehenniubi 2013-07-23 2013-07-23 09:05:06 by gehenniubi
[Gaussian] [已完结]怎样用gaussian09计算氢分子离子的激发态的势能曲线 (1/756) endless436 2013-07-22 2013-07-22 22:06:09 by yflchx
[其他] 数学知识全还给老师,求证一个很小白的问题~ (4/860) 兔子lizzy 2013-07-21 2013-07-22 18:56:38 by 兔子lizzy
[量化新手 ] [已完结]计算时出现914错误 (0/320) gaomingli5 2013-07-22 2013-07-22 18:32:42 by gaomingli5
[Gaussian] [已完结]gaussian程序分析 (1/353) 乔娜 2013-07-22 2013-07-22 17:54:45 by qj921012
[Gaussian] [已完结]π-π相互作用 (3/1492) phbgp 2012-06-29 2013-07-22 17:18:35 by phbgp
[Gaussian] [已完结]如何通过软件计算确定yield (0/520) bulaiduo 2013-07-22 2013-07-22 16:54:04 by bulaiduo
[Gaussian] [已完结]审稿意见怎么看 (1/444) zhoulm338 2013-05-16 2013-07-22 12:47:44 by houyaoxu
[其他] [已完结]间接空冷方面的研究比较适合的好一点的期刊? (0/270) zhoulm338 2013-07-22 2013-07-22 10:13:10 by zhoulm338
[Gaussian] [已完结]过渡态能垒偏大 (2/708) aqyzgsab 2013-07-20 2013-07-21 20:55:14 by aqyzgsab
[Gaussian] [已完结]关于SAC-CI计算势能函数 (7/1543) jwell 2012-07-16 2013-07-21 15:10:22 by nwwolfchj
[Linux应 ] [已完结]ubuntu进不去系统 (7/1111) jane8556 2013-07-20 2013-07-21 14:36:11 by jane8556
[Gaussian] [已完结]Ni的磁矩优化问题,求助 (1/470) 楚笑笑生 2013-07-19 2013-07-21 13:08:04 by 楚笑笑生
[其他] [已完结]用SPSS做单因素方差分析是F值和显著性都不出来 (3/13168) 辰沫 2013-07-20 2013-07-21 09:02:29 by hui1989
[NBO/AIM] [已完结]aim2000的原子积分的具体做法的过程 (2/576) 768805354 2013-07-17 2013-07-20 21:11:15 by 768805354
[Molpro/ ] [已完结]LIIC方法是如何处理的呢? (0/769) xctry 2013-07-20 2013-07-20 16:39:30 by xctry
[其他] 如何判断对称性? (3/858) nwwolfchj 2012-02-12 2013-07-20 15:53:15 by qj921012
[Gaussian] [已完结]一个有机物出现‘0 2’对不对? (2/489) 羊倌 2013-07-18 2013-07-20 13:51:27 by F-22猛禽
[量化新手 ] [已完结]请问可以调整杂化泛函hf成分以得到和实验相近的结果? (5/1731) treesunshine 2013-07-16 2013-07-20 12:06:32 by treesunshine
[ChemOff ] [已完结]如何将chemdraw的图在chembio 3d里面直接生成自己想要的图形? (5/5615) 辛牧麒 2013-07-19 2013-07-20 11:55:35 by 辛牧麒
[其他] [已完结]请问哪些软件可以绘制分子轨道的图像    ( 1 2 ) (13/2183) lltyy 2013-01-13 2013-07-20 10:54:17 by anmin0127
[NBO/AIM] 【求助】NBO输出结果中的Natural charge分析 (7/2589) huying15 2011-03-02 2013-07-20 09:00:30 by qj921012
[Gaussian] [已完结]Gaussian算B,Ga,Fe (0/381) wangsihang 2013-07-20 2013-07-20 08:59:09 by wangsihang
[量化图形 ] [已完结][关贴]【求助】在Gaussview中设置入射光【已搜索无重复】 (2/850) zdqcool2008 2013-07-19 2013-07-19 22:20:41 by zhangmt
[Gaussian] 高斯频率输出的能量问题 (3/809) 111222000 2013-05-22 2013-07-19 10:52:00 by Joannaouc
[其他] 原子的L-S耦合是校正非球形排斥势的,那分子的L-S耦合是校正什么的? (0/490) ptf6 2013-07-15 2013-07-19 10:00:18 by ptf6
[Gaussian] [已完结]高斯计算离子盐体积的问题 (0/461) 侯可辉 2013-07-17 2013-07-19 09:58:26 by 侯可辉
[Gaussian] [已完结]请问高斯计算离子态的fchk文件中的轨道问题 (0/734) suosuosky 2013-07-18 2013-07-19 09:57:59 by suosuosky
[Gaussian] [已完结]gaussian view 优化 (0/675) 小小君子 2013-07-18 2013-07-19 09:57:25 by 小小君子
[Gaussian] [已完结]计算带电荷的大分子,老出错! (2/446) 淡水浮萍 2013-07-18 2013-07-19 09:15:01 by 淡水浮萍
[量化图形 ] [已完结]关于spartan 06 (2/889) joseph09 2013-07-18 2013-07-19 09:14:40 by joseph09
[其他] [已完结]问一个自旋多重态的问题 (2/969) flashpoint 2013-07-17 2013-07-18 11:12:54 by flashpoint
[Gaussian] [已完结]gaussian view3.0    ( 1 2 ) (14/1516) 小小君子 2013-07-15 2013-07-18 06:57:16 by qchem
[Gaussian] first-order wetting transition (1/374) bingmeng1987 2013-07-16 2013-07-18 01:57:02 by agent99
[量化图形 ] [已完结]药物分子与高分子材料之间的作用方式及其结构能用软件模拟出来吗? (1/393) niwopengyou 2013-07-17 2013-07-17 20:20:25 by CKX
[其他] [已完结]想得到Au-C键的键能,但兰氏手册里面没有,请问从哪可以得到? (2/489) 科学岛 2013-07-16 2013-07-17 19:29:02 by 科学岛
[其他] [已完结]求助一下 我最近相买一台工作站 请大家帮我看一下这个配置 谢谢 (2/773) 小草哥 2013-06-05 2013-07-16 14:49:05 by sea207720
[Molpro/ ] WF,elec,sym,spin 对于三体不可约表示序号 和自旋怎么确定? (1/490) yml956 2013-07-16 2013-07-16 14:48:46 by yml956
[Gaussian] [已完结]电荷与自旋多重度的问题 (5/2825) 淡水浮萍 2013-07-15 2013-07-16 14:21:35 by marson
[其他] [已完结]本人想买一台工作站 用于高分子计算 (5/1586) 小草哥 2013-06-03 2013-07-16 10:43:56 by sea207720
[Gaussian] [已完结]gaussian优化结构时点群变化 (2/1335) 殷耀鹏 2013-07-13 2013-07-16 09:01:03 by yanrding
[Gaussian] [已完结]关于热力学能的定义 (1/1638) t13340033021 2013-07-14 2013-07-16 05:54:18 by zhangmt
[NBO/AIM] [已完结]2-二硝基甲苯的4位和6位碳的NBO电荷 (3/670) zzq234 2013-07-14 2013-07-15 13:01:20 by ZJboy
[Gamess/ ] [已完结]总的径向分布函数——电荷密度 (2/1016) cghitwh 2013-07-14 2013-07-15 07:57:11 by cghitwh
[其他] 反铁磁耦合和铁磁耦合也是自旋-轨道耦合的效应吗? (2/3090) wazhutao 2012-12-20 2013-07-15 07:46:06 by wazhutao
[Gaussian] 请教各位高手,用高斯算加电场的是否很准?还有在多大的电场作用下才算是微拢? (7/1634) wazhutao 2012-07-04 2013-07-15 07:41:08 by wazhutao
[Molpro/ ] [已完结]通过下面的描写能知道文章使用的是什么基组吗?谢谢 (7/921) yml956 2013-04-10 2013-07-14 12:16:47 by yml956
[ADF/Dal ] [已完结]ADF中,如何利用out文件得到你要的图 (1/547) qingeraaa 2013-06-26 2013-07-13 16:32:22 by 轩辕重出江湖
[量化新手 ] [已完结]高斯软件进行含金属配合物优化时,两个氯离子和金属成键的长度不一样,    ( 1 2 ) (10/2112) gaomingli5 2013-07-10 2013-07-13 15:39:06 by gaomingli5
[Gaussian] [已完结]高斯 非局域基组 (1/363) xxjiang 2013-07-09 2013-07-13 14:43:45 by anmin0127
[Gaussian] [已完结]高斯优化 (3/573) 殷耀鹏 2013-07-02 2013-07-13 11:57:51 by sculhf
[Gaussian] [已完结]linux系统G03计算中断后继续计算的方法 (0/447) luckone2013 2013-07-13 2013-07-13 00:56:47 by luckone2013
[NBO/AIM] [已完结]想知道分子体系内部分原子间的电荷转移情况,该怎么进行分析呢? (2/727) 小窗夜梦 2013-07-11 2013-07-12 21:40:13 by 小窗夜梦
[NBO/AIM] [已完结]NBO分析中CHOOSE怎么使? (0/310) 小窗夜梦 2013-07-12 2013-07-12 21:34:25 by 小窗夜梦
[Gaussian] [已完结]优化激发态的有关问题 (1/930) oleds-sdu 2013-07-12 2013-07-12 20:03:15 by zhficcas
[Gaussian] [已完结]分子直径和分子动力学直径的区别 (1/1850) 海的声音12 2013-07-11 2013-07-12 13:38:34 by 磊zhangl
[Gaussian] [已完结][关贴]氢键催化双分子Diels-Alder反应,应选用哪种基组和方法?    ( 1 2 ) (11/1435) schalke 2013-07-09 2013-07-12 11:41:26 by schalke
[Gaussian] [已完结]Fukui函数的计算 (5/2844) zhuzunwei 2013-07-11 2013-07-12 09:35:23 by 375642546
[Gaussian] [已完结]Gaussian 热化学计算 问题请教 (8/2110) cquccc 2013-07-11 2013-07-12 08:49:47 by cquccc
[量化新手 ] [已完结]单个原子有零点能吗? (4/1436) liuzhengjun0427 2011-05-13 2013-07-12 06:07:34 by sdzccww
[Gaussian] [已完结]Gaussian 03优化结构    ( 1 2 ) (12/2800) yoyo103108 2013-05-22 2013-07-11 21:35:18 by 568286346
[Gaussian] [已完结]高斯求助    ( 1 2 ) (14/942) liushuang16 2013-05-09 2013-07-11 13:04:09 by marson
[Gaussian] [已完结]求助专门做电荷分布计算的文章 (0/184) mosquito2011 2013-07-11 2013-07-11 09:42:16 by mosquito2011
[Gaussian] [已完结]怎么用Gaussian来计算一个物质存在的可能性? (1/305) Trevor1983 2013-07-08 2013-07-11 09:18:20 by marson
[Gaussian] 【讨论】过渡态能量问题 (9/1394) 3867826 2010-05-10 2013-07-11 06:13:30 by marson
[ChemOff ] [已完结]chemoffice中的范德瓦耳斯力怎么表示啊 (1/604) optch 2013-07-10 2013-07-10 16:49:45 by zindo
[Molpro/ ] [已完结]求教Molpro 如何计算自然原子电荷? (0/487) wangkd 2013-07-10 2013-07-10 16:31:05 by wangkd
[Gaussian] [已完结]反应速率 计算软件的可信度 (4/1599) dingniu2 2012-06-10 2013-07-10 14:05:02 by Tracyxi
[Gaussian] [已完结]纠错 基组 (3/612) 陌上小筑 2013-07-09 2013-07-10 09:36:28 by 陌上小筑
[NBO/AIM] [已完结]用NBO如何分析体系,特别是开壳层体系,    ( 1 2 ) (11/2618) 科学岛 2013-07-08 2013-07-10 08:37:31 by 科学岛
[Gaussian] [已完结]关于BSSE的小问题。 (1/395) 半截烟洋洋 2013-07-09 2013-07-09 17:45:33 by t13340033021
[Gaussian] [已完结]谁有这篇文献啊?急用 (3/602) 忧伤的小猪 2013-07-09 2013-07-09 17:20:24 by 568286346
[Gaussian] [已完结]请问LVHF是什么?怎么找? (2/564) binhaigufan 2013-07-08 2013-07-09 14:44:40 by binhaigufan
相关版块跳转
查看