24小时热门版块排行榜    

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 106955 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
1225337/123首页上一页353637383940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
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] 为什么中国大学工科教授们水了那么多所谓的顶会顶刊，但还是做不出宇树机器人？ 欢乐颂叶蓁 2026-02-24 刚刚
[量化新手 ] [已完结]求助，刚接触量化，请问大家氢键的形成与HOMO，LUMO的关系 (1/915) jiejiemc 2015-12-10 2015-12-10 12:09:20 by oinkmasta
[Gaussian] [已完结]请教如何进行两个分子间势能面扫描（同时移动整个分子） (2/1353) McDolll 2015-12-03 2015-12-10 01:29:24 by 高斯技术支持
[Gaussian] [已完结]新手求助！HOMO-LUMO 电荷转移    ( 1 2 ) (12/3127) 撒哈拉1989 2015-11-27 2015-12-09 22:55:45 by 你应该懂的事
[量化新手 ] [已完结]求专业人士用量子化学解释颜料的发光原理 (0/343) 小多多～～97 2015-12-09 2015-12-09 20:37:50 by 小多多～～97
[Multiwfn] [已完结]pai键的关键点是怎么找到的？是（3，+3）吗 (0/777) a-jiao 2015-12-09 2015-12-09 17:22:22 by a-jiao
[Gaussian] [已完结]单线态和三线态优化耗费时间差距大 (3/1288) yezhonghua09 2015-12-07 2015-12-09 11:43:50 by dashuaigema
[Gaussian] [已完结]高斯输入文件 (9/2150) 缓缓归矣2011 2015-12-08 2015-12-09 10:52:44 by 三方石墨
[Gaussian] [已完结]计算Rh配合物，老是卡在Defaulting to unpruned grid for atomic number 45上，求助 (1/3159) janecy737 2015-12-08 2015-12-09 09:05:22 by 枪下游魂
[NBO/AIM] [已完结]用aim=all还是AIM2000?    ( 1 2 ) (10/2520) cj4566 2011-05-23 2015-12-09 06:48:46 by a-jiao
[其他] [已完结]拉曼光谱 (0/355) 刘建宏 2015-12-08 2015-12-08 21:13:37 by 刘建宏
[量化新手 ] [已完结]L502错误求助 (1/1667) chu5263821 2015-12-07 2015-12-08 17:44:33 by janecy737
[Gaussian] [已完结]写专利 ，用到高斯，要出示证书吗 (4/820) whqs8426212 2015-12-07 2015-12-08 17:17:38 by 三方石墨
[Gaussian] [已完结]用高斯09计算同一个例子，一样的执行文件，结果有差距？ (4/1163) yezhonghua09 2015-12-07 2015-12-08 13:05:17 by yezhonghua09
[文章故事] [已完结]求此文章，谢谢 (3/724) zhanghtzn 2015-12-08 2015-12-08 12:41:23 by 王者万年
[Gaussian] [已完结]急！Gaussian计算出来的HOMO-LUMO结果中数值单位是什么，如何转化为eV？ (4/3759) 1056336909 2015-12-06 2015-12-07 23:29:48 by yezhonghua09
[Gaussian] [已完结]求助：gaussianview5.0.9的序列号！！！ (1/4451) 细雨醉风 2015-11-18 2015-12-07 22:52:32 by ai-ziji
[Gaussian] [已完结]关于用ANO-RCC基组先优化，再算单点能，怎么写输入文件的文件头呢？ (0/521) yzmt6jun 2015-12-07 2015-12-07 21:28:50 by yzmt6jun
[量化新手 ] [已完结]量化作业不会做。。。救命 (4/765) y29461 2015-12-07 2015-12-07 17:38:34 by smutao
[Gamess/ ] [已完结][关贴]gamess_firefly811_windows的安装 (2/1036) joannewanghf 2015-12-03 2015-12-07 12:44:32 by joannewanghf
[HyperCh ] [已完结]如何将基组中的球坐标转化为笛卡尔坐标 (5/1954) USPeng 2015-12-03 2015-12-07 12:12:26 by luqing6879
[Gamess/ ] [已完结]用firefly做morakuma能量分解分析求助 (0/765) joannewanghf 2015-12-07 2015-12-07 10:31:20 by joannewanghf
[其他] [已完结]请问怎样通过计算得到荧光量子效率？谢谢 (1/1459) lvjinru 2011-06-13 2015-12-07 08:58:21 by yaoyao3312
[其他] [已完结]文献求助 (0/252) 腻歪 2015-12-06 2015-12-06 17:52:09 by 腻歪
[Gaussian] [已完结]mac下的Gaussianview，打不开 (1/1326) 康康456 2015-03-11 2015-12-06 14:41:46 by DMSO-DMAP
[Gaussian] [已完结][关贴]做原子轨道分波态密度图 (9/2031) 徐氏小浩 2015-12-01 2015-12-06 09:34:29 by 徐氏小浩
[Gaussian] [已完结]碳酸根离子的输入文件以及各个部分的说明，注意是输入文件 (0/654) jkjkjljl 2015-12-05 2015-12-05 17:26:23 by jkjkjljl
[Gaussian] [已完结]分子的构型优化计算输出文件 (7/1231) ZZZ娟 2015-11-25 2015-12-05 15:24:05 by ZZZ娟
[其他] [已完结]化学中的cs124是什么? (1/1064) zhangh62 2015-12-03 2015-12-04 20:18:31 by zinfly
[其他] [已完结]【量子化学】 (0/385) ZZZ娟 2015-12-04 2015-12-04 19:15:30 by ZZZ娟
[Gaussian] [已完结]消虚频 (0/428) 宅宅宅女 2015-12-04 2015-12-04 14:12:42 by 宅宅宅女
[量化新手 ] [已完结][关贴]求助一个激子跃迁偶极方向的问题 (0/1659) ltx0744624 2015-12-04 2015-12-04 14:00:30 by ltx0744624
[量化新手 ] [已完结][关贴]优化后的模型做频率分析强度均为零 (0/333) xysxys 2015-12-04 2015-12-04 09:57:06 by xysxys
[Gaussian] [已完结]高斯里的IRC可以在SCRF中做吗 (1/644) Jenny0428 2015-12-03 2015-12-03 22:35:04 by smutao
[量化新手 ] [已完结]如何根据化学位移计算化合物的电子云密度 (0/816) guozinina 2015-12-03 2015-12-03 09:39:10 by guozinina
[Gaussian] [已完结]求助 计算原子化能的输入文件 (5/1003) ljxzhq88 2013-04-02 2015-12-03 09:37:15 by 刘家的小芹儿
[Gaussian] [已完结]请广大虫友帮忙看下这句审稿人意见该怎么回答？该怎么修改？这条就就一句话 (2/822) damihu2011 2015-12-02 2015-12-03 08:38:17 by damihu2011
[量化新手 ] [已完结]求助噻吩和正庚烷的电荷 (0/338) XBDL 2015-12-02 2015-12-02 20:28:46 by lllxibei
[Gaussian] [已完结]怎么转换成的那种骨架（前面是我现在的，后面是文献上的)？？ (0/277) 流浪的赌徒 2015-12-02 2015-12-02 17:48:06 by 流浪的赌徒
[其他] [已完结]MOPAC 软件安装完了打不开，求助！    ( 1 2 ) (11/2082) bbsang 2015-09-15 2015-12-02 15:48:54 by Woodeninsect
[Multiwfn] [已完结]帮忙看看multiwfn 计算wiberg/mayer bond order结果 (0/1860) 172304 2015-12-02 2015-12-02 10:53:28 by 172304
[其他] [已完结]一道简单的群论基础题，d轨道的分类    ( 1 2 ) (12/1447) dou~ban 2015-11-29 2015-12-01 22:37:50 by dou~ban
[Gaussian] [已完结]各位看看有没有问题，谢谢 (1/485) 394849728 2015-12-01 2015-12-01 22:04:39 by 394849728
[Gaussian] [已完结][关贴]请教一个简单问题，用gaussian计算比较两种异构体稳定性 (0/325) lc461184174 2015-12-01 2015-12-01 21:05:02 by lc461184174
[Gaussian] [已完结]高斯计算时scf不收敛是怎么回事？应该怎么改？ (6/2431) pxhl 2015-11-01 2015-12-01 19:31:03 by luche
[Gamess/ ] [已完结]用gamess做自由基的能量分解 (0/807) sunshine小哇 2015-12-01 2015-12-01 10:22:48 by sunshine小哇
[Gaussian] [已完结]gold carbene在高斯计算中的结构中， (4/781) 搞科研的小蕾 2015-11-25 2015-12-01 09:54:34 by 搞科研的小蕾
[Gaussian] [已完结][关贴]谁知道这个值是怎么计算得到的，用高斯可以计算吗，加什么关键词 (1/431) 刘雨辰1003 2015-11-29 2015-12-01 08:26:03 by 小范范1989
[Gaussian] [已完结]关于开壳层紫外吸收光谱和前线轨道能级的计算 (5/1512) lishiyi0626 2014-10-27 2015-12-01 08:21:08 by xiaowandouer
[Gaussian] [已完结][关贴]键角扫描过程中出现l999错误 (0/333) C41014007 2015-11-30 2015-11-30 18:36:49 by C41014007
[量化新手 ] [已完结]chk文件和log文件的区别在哪 (4/1958) bobian 2015-11-29 2015-11-30 16:18:35 by 18800155782
[其他] [已完结]BP网络建模不收敛，该咋整 (3/777) 1034965697 2015-11-20 2015-11-30 00:48:59 by 1034965697
[Gaussian] [已完结]TDDFT计算激发态求助 (9/1847) lyy880530 2011-11-17 2015-11-29 14:00:16 by xiaowandouer
[Gaussian] [已完结]现在gaussian的量子化学研究的层面如何？ (5/1056) 徐氏小浩 2015-11-24 2015-11-29 09:19:29 by oinkmasta
[量化新手 ] [已完结]前线轨道能量值是看绝对值，还是带着正负号直接看 (4/1656) xysxys 2015-11-27 2015-11-27 14:22:47 by zhou2009
[其他] [已完结]Valley degeneracy (0/894) duanyulong 2015-11-26 2015-11-26 22:48:47 by duanyulong
[其他] [已完结]【求助】关于苯环上自由基形成位点的推测 (0/551) renyan0627 2015-11-26 2015-11-26 15:13:41 by renyan0627
[Gaussian] [已完结]运行出错，求答案 (3/563) 吴隆琴 2015-11-25 2015-11-26 10:33:50 by daiyang
[文章故事] [已完结]化工热力学计算权威认可的软件是哪个？ (2/995) ts63 2015-11-10 2015-11-26 00:46:52 by 我爱天津
[其他] [已完结]求Quantum Chemistry 5th Edition by Levine习题解答 (1/697) azsxd1980 2014-06-16 2015-11-25 21:59:01 by 晴天绽放铃兰
[量化新手 ] [已完结]求助量子化学相关 (0/223) 刘小晴 2015-11-25 2015-11-25 20:19:30 by 刘小晴
[Gaussian] [已完结]高斯红外光谱求助 (0/591) 计算化学新人 2015-11-25 2015-11-25 15:16:52 by 计算化学新人
[其他] [已完结]求分享The structure of small molecules and ions电子版 (6/705) cug_zhang 2015-11-24 2015-11-25 11:39:04 by sandf
[Gaussian] [已完结]qst3寻找过渡态时出现不需要的虚频 (8/2095) ldzh0531 2012-03-01 2015-11-25 06:32:28 by Jessie46
[Gaussian] [已完结]gauss09安装求助！！ (3/1161) 我是我很简单 2015-11-23 2015-11-24 23:37:29 by 袁文凯GRRM
[Gaussian] [已完结]量子密码通信，信道中的纠缠态攻击 (3/655) 哲恬绘心 2015-11-23 2015-11-24 23:30:35 by 哲恬绘心
[Gaussian] [已完结]IRC总是只有五六步 (6/1676) Jessie46 2015-11-16 2015-11-24 14:59:43 by Jessie46
[Gaussian] [已完结]高斯Scan问题求助 (2/1247) dy19930508 2015-11-21 2015-11-24 10:08:19 by dy19930508
[Gaussian] [已完结]GUASSIAN中遇到的一点语法问题。 (1/443) a344902006 2015-11-23 2015-11-24 06:57:03 by 枪下游魂
[Gaussian] [已完结][关贴]IRC和系间交叉之间是否有关联？ (4/551) hongsemenghuan 2015-11-19 2015-11-23 23:21:46 by density
[Gaussian] [已完结]gaussian计算溶液总是很快出错 (7/1966) susanjj55 2015-11-19 2015-11-23 22:31:40 by susanjj55
[Gaussian] [已完结][关贴]求一个win64位下的 G09W 64bit (8/3971) mapinyi1989 2015-11-20 2015-11-23 15:56:16 by 依风而逝
[Gaussian] [已完结]在gaussian计算中，先用小基组计算，在改成大基组计算出现的问题    ( 1 2 3 ) (23/2988) 萱月琪琪 2013-03-31 2015-11-23 14:45:09 by guopu
[Gaussian] [已完结]IRC问题求助 (3/750) dy19930508 2015-11-19 2015-11-23 13:31:58 by dy19930508
[Gaussian] [已完结]高斯过渡态算例，二氯甲醇+OH* 的探讨（QST2） (3/973) whqs8426212 2015-11-22 2015-11-23 11:24:01 by ztl19780124
[ADF/Dal ] [已完结]请问谁有ADF2013年的说明书可以分享！想计算FC因子和旋轨耦合 (8/1754) 孟广昊 2014-04-24 2015-11-23 06:46:22 by damihu2011
[Gaussian] [已完结]DMF溶剂中单点能计算出错，如何解决？ (0/734) rain27 2015-11-21 2015-11-21 14:25:02 by rain27
[Gaussian] [已完结]输入文件问题，多谢解疑 (3/500) 雾溪之魅 2015-11-21 2015-11-21 07:07:10 by Woodeninsect
[Gaussian] [已完结]求计算命令 (4/668) 懒猫上树 2015-11-18 2015-11-20 22:07:01 by 懒猫上树
[量化新手 ] [已完结][关贴]哪位虫友可以帮忙计算四个化合物的CLogP，谢谢 (1/696) gujinwang 2015-11-20 2015-11-20 15:53:49 by gujinwang
[Gaussian] [已完结]固定优化时出现 Error termination in NtrErr: NtrErr Called from FileIO.错误    ( 1 2 ) (13/4111) createdream 2015-11-16 2015-11-19 19:52:17 by createdream
[Gaussian] [已完结]平面分子的芳香性的输入文件 (5/954) 13703596941 2015-11-18 2015-11-19 19:47:17 by clcy
[Gaussian] [已完结]想计算一些小分子的电子激发态光谱常数和势能曲线， (5/1760) 孙1986 2014-06-27 2015-11-19 17:44:18 by damihu2011
[Gaussian] [已完结]求助镧系金属优化的基组选择 (0/757) lishiyi0626 2015-11-19 2015-11-19 17:15:23 by lishiyi0626
[Gaussian] [已完结]gaussian激发态计算出错，求帮助 (4/960) cug_zhang 2015-11-18 2015-11-19 09:04:56 by cug_zhang
[量化图形 ] [已完结]CH4+ HO*= CH3OH + H+ 过渡态算例的探讨 (1/723) whqs8426212 2015-11-18 2015-11-19 07:29:05 by 枪下游魂
[Gaussian] [已完结]求助计算一个分子Raman PED。1000金币悬赏 (1/360) sourmoon 2015-11-18 2015-11-18 21:21:23 by 小范范1989
[Gaussian] [已完结]结构优化报错 (5/634) daisyluna 2015-11-16 2015-11-18 20:22:19 by 枪下游魂
[Gaussian] [已完结]用GaussView5.0.8打开fchk文件的问题 (0/938) 五分音 2015-11-18 2015-11-18 15:57:44 by 五分音
[量化新手 ] [已完结]求助各位大神M11-L和M11与B97D3几种方法关键词的输入 (4/1189) 小米7777 2015-07-24 2015-11-18 15:51:45 by 小米7777
[量化新手 ] [已完结]求助如何用gauss和gaussview画出溶剂可极化表面和范德华表面 (0/509) 4909xue 2015-11-18 2015-11-18 14:43:33 by 4909xue
[Gaussian] [已完结]高斯软件文件存储chk问题    ( 1 2 ) (17/4193) lzt870614 2013-07-18 2015-11-18 07:38:45 by lxmdxmc
[Gaussian] [已完结]我用高斯计算溶液水平下的ECD谱出错，问题在哪里？ (7/1425) xwnail2003 2014-05-23 2015-11-18 07:06:56 by 风剑英
[Gaussian] [已完结]gauss (0/244) 风雨双龙山 2015-11-17 2015-11-17 23:59:14 by 风雨双龙山
[Gaussian] [已完结]高斯09 ccsd计算单点能出现能量振荡， (0/1887) 让你变成回忆 2015-11-17 2015-11-17 20:46:14 by 让你变成回忆
[Gaussian] [已完结]新手求问计算有机物/高分子电子轨道一般用什么软件校准？ (0/262) xjtu9026 2015-11-16 2015-11-16 17:17:36 by xjtu9026
[Gaussian] [已完结][关贴]Error termination via Lnk1e in /share/apps/gauss/g09/l301 如何改 (0/1823) w-y-x 2015-11-16 2015-11-16 15:22:21 by w-y-x
[Gaussian] [已完结]Error termination via Lnk1e in /public/home/ciac_wu_4/software//g09/l401.exe (0/1326) yoyo103108 2015-11-16 2015-11-16 14:39:11 by yoyo103108
[Gaussian] [已完结]激发单重态和三重态的吸收和发射能量怎么看？得到的UV-vis是吸收光谱吗？ (1/1250) 沧海小海 2015-11-16 2015-11-16 14:38:42 by 沧海小海
[Gaussian] [已完结]Gaussian 计算三重态错误终止 (3/1222) kuyedexiao 2015-11-16 2015-11-16 11:09:07 by 枪下游魂
[Gaussian] [已完结]Gaussian09 溶剂化发射光谱的例子第3步出错    ( 1 2 ) (10/2094) fengyunb51 2012-12-24 2015-11-16 09:55:15 by 雪狼乖乖
1225337/123首页上一页353637383940下一页
相关版块跳转
查看