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
1225260/123首页上一页585960616263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] 遇见不省心的家人很难过 otani 2026-02-05 刚刚
[Gaussian] [已完结][关贴]Gaussian算完频率后如何看每个振动模式下对应的能量？ (0/1244) 孟广昊 2014-05-15 2014-05-15 15:48:30 by 孟广昊
[Gaussian] [已完结]高斯09 计算中，有个任务显示没有算完，但是输出文件却好几天都不动了， (3/1503) gaomingli5 2014-05-15 2014-05-15 14:52:23 by 枪下游魂
[Gaussian] [已完结]小分子结构优化时出现虚频，该怎么消除 (3/1437) yu947937636 2014-05-07 2014-05-15 14:42:01 by 太妃糖么么
[Gaussian] [已完结]基组更改对高斯输出结果的疑问 (1/357) C_X_L 2014-05-15 2014-05-15 14:37:51 by 枪下游魂
[Gaussian] [已完结]如何计算氢键键能 (7/4493) 铁甲威虫 2012-10-22 2014-05-15 13:58:56 by happyjxd1990
[Gaussian] [已完结]将IRC产物方向的末点拿出来opt，最后opt为目标产物，一定能说明这个IRC是正确的么 (2/536) skywyy2011 2013-08-27 2014-05-15 11:39:29 by 太妃糖么么
[其他] [已完结]阵子强度和吸收光谱的关系 (0/775) yanhong0509 2014-05-15 2014-05-15 10:30:40 by yanhong0509
[Gaussian] [已完结]使用高斯里的PCM 算去溶剂化自由能 的输入文件如何编写，求前辈指导，不胜感激！ (0/970) missducksong 2014-05-14 2014-05-14 21:01:35 by missducksong
[Gaussian] [已完结]过渡金属优化 (2/912) astringent 2014-05-08 2014-05-14 20:28:43 by astringent
[Gaussian] [已完结]关于1-octanol desolvation free energy的计算，高斯是否可以呢？ (2/431) missducksong 2014-05-14 2014-05-14 19:57:44 by missducksong
[量化新手 ] [已完结]自己弄个二手64核服务器做计算靠谱不？    ( 1 2 ) (19/3038) flyingfish00 2013-11-07 2014-05-14 19:29:59 by lao7
[Linux应 ] [已完结]Linux命令总结 (2/841) 白发魔女 2013-08-30 2014-05-14 18:10:43 by 静静江
[其他] [已完结]ansys (1/249) zpy1989 2014-05-13 2014-05-14 17:23:11 by 小左儿
[Gaussian] [已完结][关贴]L102 (4/1219) 赵文华110 2014-05-14 2014-05-14 16:38:53 by 赵文华110
[Gaussian] [已完结]知道赝势基组Hay-Wadt VDZ (n+1) ECP和原子坐标，怎样写高斯的几何优化输入文件    ( 1 2 ) (13/1670) 夏虫语冰8 2014-05-13 2014-05-14 15:07:03 by 夏虫语冰8
[Gaussian] [已完结]如何在高斯优化的构型中看出离子自由基的半径，及Rcc? (1/566) lxss 2014-05-13 2014-05-14 10:48:15 by lxss
[其他] [已完结]计算共振拉曼峰作图的问题，求大神指点！ (3/755) 我的小名 2014-05-12 2014-05-14 10:27:42 by ggdh
[Gaussian] [已完结]算高斯时总是出现这样的错误，Defaulting to unpruned grid for atomic number 53. (3/2939) hustreally 2014-05-12 2014-05-14 09:54:58 by hustreally
[量化图形 ] [已完结]Basin Hopping Monte Carlo 软件 (0/554) れいこ 2014-05-14 2014-05-14 08:30:55 by れいこ
[Gaussian] [已完结]用较大的基组进行溶剂优化和频率分析后还用再计算单点能吗？ (5/806) hongsemenghuan 2014-05-13 2014-05-14 08:28:40 by 枪下游魂
[Gaussian] [已完结]【求助】溶剂化效应自由能的输出问题    ( 1 2 ) (10/2867) hlq3175 2012-03-12 2014-05-14 08:14:07 by SMILELING
[Gaussian] [已完结]用高斯寻找过渡态的问题 (8/2102) 戴世杰 2014-05-11 2014-05-14 08:00:37 by 枪下游魂
[Gaussian] [已完结][关贴]求能在windows 7 64系统上能安装的 Gaussian (1/550) hankun88 2014-05-13 2014-05-14 07:58:41 by 枪下游魂
[其他] [已完结]请问如果想计算氢的密度，如何用理论的方法计算出来啊！ (0/251) luobenguan 2014-05-13 2014-05-13 22:47:06 by luobenguan
[Gaussian] [已完结]求高手指点下：Gaussian优化分子结构，如何查看优化后的分子的体积和表面积 (6/1962) ericlee99 2013-03-29 2014-05-13 20:42:30 by missducksong
[Gaussian] [已完结]计算分子的轨道，密度和静电势 (4/1157) 戴世杰 2014-05-11 2014-05-13 15:29:43 by 戴世杰
[Gaussian] [已完结]请问谁有windows版的Gaussian03 E01？ (0/399) liweiyi123456 2014-05-13 2014-05-13 11:20:39 by liweiyi123456
[Gamess/ ] [已完结][关贴]Gamess计算单点能，AVTZ基组下不收敛 (0/833) jiephoebe 2014-05-13 2014-05-13 10:26:50 by jiephoebe
[Gaussian] [已完结]Pt（NH3）2Cl2配合物的结构优化和频率计算 (2/596) ts63 2014-05-09 2014-05-13 08:46:25 by ts63
[Gamess/ ] [已完结]脚本提交Gamess 作业 (7/1326) luqing6879 2014-04-21 2014-05-13 07:43:11 by snoopyzhao
[Molpro/ ] [已完结]用MOLPRO中的基组外推发现结果有跃变？ (9/1525) kent1022 2014-05-09 2014-05-12 22:52:23 by kent1022
[Gaussian] [已完结]计算Mulliken电荷 (0/282) haoguoyu 2014-05-12 2014-05-12 19:15:56 by haoguoyu
[Gaussian] [已完结]某一电子态上各振动能级的能量如何计算？ (4/1611) zhangyujin 2014-05-05 2014-05-12 17:26:30 by 卡开发发
[其他] [已完结]求助Co-O,Co-F的键能大小 (2/1323) wuyujuan1027 2011-11-01 2014-05-12 17:14:09 by Little-优优
[ADF/Dal ] [已完结]在linux下运行ADF出错    ( 1 2 ) (18/2220) 千字文 2013-11-18 2014-05-12 14:07:14 by 千字文
[Gaussian] [已完结]想用高斯计算Gd的发射和吸收光谱 (评阅-10) (6/1931) 科苑 2011-11-18 2014-05-12 13:48:42 by zhailuilu1
[Gamess/ ] [已完结]求公式计算 (2/587) zhuzunwei 2014-05-11 2014-05-12 11:56:46 by zhuzunwei
[Gaussian] [已完结]艾林方程中各量的求法 (0/1483) tengxin7588 2014-05-12 2014-05-12 09:44:09 by tengxin7588
[Gaussian] [已完结]已经结构优化好，加了一个电子，算单点能，为啥就算不下来了？    ( 1 2 ) (11/1911) brafid 2014-04-11 2014-05-12 09:26:22 by yypcnbe
[Gaussian] [已完结]关于分子对接问题 (7/2115) 饭饭316 2011-07-02 2014-05-12 08:44:12 by 蓝若叶
[Gaussian] [已完结]求助关于tpss、m06-l、m05-2x、m06-2x关键字的写法 (3/2308) yn1107 2014-05-10 2014-05-12 07:47:08 by 枪下游魂
[其他] [已完结]MS (0/363) 王梦ariel 2014-05-11 2014-05-11 22:28:55 by 王梦ariel
[其他] [已完结]共振对体系稳定的贡献，用什么软件可以实现？ (2/405) 小窗夜梦 2014-05-04 2014-05-11 10:59:31 by 小窗夜梦
[Gaussian] [已完结]不同温度和压力下的生成焓可以用gaussian计算么？ (1/2000) yurivivi 2014-05-09 2014-05-10 20:22:25 by nwwolfchj
[其他] [已完结]请问Equilibrium isotope effects如何计算？ (9/1624) 游子8921 2014-02-17 2014-05-10 16:12:36 by gdzhzeh
[Molpro/ ] [已完结]求大神们帮忙看看这个程序哪儿需要改啊 (7/1706) kdswx 2014-05-06 2014-05-09 22:34:06 by kdswx
[Gaussian] [已完结]高斯计算ECD时是否需要考虑所使用的溶剂 (1/858) yokan 2014-05-05 2014-05-09 20:12:43 by yokan
[Gaussian] [已完结]求助trimesic acid electron affinity (0/246) rootflying 2014-05-09 2014-05-09 19:52:34 by rootflying
[Gaussian] [已完结]GV画图格式转化问题 (1/312) C_X_L 2014-05-08 2014-05-09 15:55:08 by ggdh
[其他] [已完结]关于双分子反应速率常数问题 (3/1484) tengxin7588 2014-04-27 2014-05-09 15:28:34 by gmy1990
[Gaussian] [已完结]SMD (0/329) ivylxjlove 2014-05-09 2014-05-09 12:09:13 by ivylxjlove
[Gaussian] [已完结]请问结构中含有N和O形成的配位键，基组如何选合适？ (5/898) 茯苓当归心 2014-05-07 2014-05-09 10:29:52 by 冬土大糖糕
[其他] [已完结][关贴]大家都用什么软件算反应速率常数啊？ (2/899) 曼宁不言 2014-05-08 2014-05-08 23:12:09 by gmy1990
[量化新手 ] [已完结]VO3- 、VO3在催化甲醇反应是能用SDD基组么？ (1/605) 量化游击队 2014-05-08 2014-05-08 21:28:33 by youyno
[Multiwfn] [已完结]Multiwfn如何才能调出Castep和DMol3关于周期性结构所计算出的波函数？ (7/2161) Voland 2014-05-07 2014-05-08 16:33:21 by 卡开发发
[Gaussian] [已完结][关贴]关于counterpoise的问题？ (6/916) cg陈 2014-05-07 2014-05-08 13:35:17 by cg陈
[Gaussian] [已完结]过渡态计算求助？ (7/1474) robertslim 2014-05-07 2014-05-08 10:57:13 by liebegll
[Linux应 ] [已完结]gaussian09在新建的账户中不可用？？？ (2/632) astringent 2014-05-03 2014-05-08 08:09:30 by astringent
[Gaussian] [已完结]求组，在高斯计算中出现这样错误是为什么？ (3/1214) yuliwang 2013-05-09 2014-05-08 05:10:10 by 枪下游魂
[Gaussian] [已完结]结构优化时出现New curvilinear step not converged请大侠指教 (0/2414) yu947937636 2014-05-07 2014-05-07 20:49:44 by yu947937636
[Gaussian] [已完结][关贴]高斯09和03的溶剂化能差别为什么这么大？ (0/851) liweiyi123456 2014-05-07 2014-05-07 20:31:11 by liweiyi123456
[Gaussian] [已完结]有关GV绘图问题 (2/294) C_X_L 2014-05-07 2014-05-07 20:27:20 by C_X_L
[Gaussian] [已完结]NBO分析    ( 1 2 ) (11/1325) dxjdmy 2011-11-03 2014-05-07 18:30:23 by bobo335019
[量化新手 ] [已完结]AIM和BCP问题求助 (6/1354) baomamotuo 2014-05-07 2014-05-07 17:07:07 by baomamotuo
[量化图形 ] [已完结]谁能给传个GaussView3.07 (3/814) lgxyz 2013-06-22 2014-05-07 14:09:54 by chengjienjut
[Gaussian] [已完结]运行时gaussian的一个错误 (1/659) 茹FISH得水 2014-05-07 2014-05-07 12:08:01 by 枪下游魂
[Gaussian] [已完结]跪求大神解答如何在B3LYP/6-31G（d）计算结果的基础上计算G3B3的能量 (0/293) hunter_chen 2014-05-07 2014-05-07 10:26:15 by hunter_chen
[Gaussian] [已完结]用Opt=QST3 方法寻找过渡态时，如何输入多种物质的自选多重度 (1/746) 804500719 2014-05-06 2014-05-07 07:51:35 by 枪下游魂
[Gaussian] [已完结]2070错误---请求帮助，谢谢各位。 (3/662) 羊倌 2014-05-06 2014-05-07 07:44:47 by 枪下游魂
[Gamess/ ] [已完结]gamess 使用 (3/807) zhuzunwei 2014-05-05 2014-05-06 23:44:03 by luqing6879
[Multiwfn] [已完结]Multiwfn2013年暑期培训班Sobereva总结的相互作用研究文章的写作方法的ppt (5/1407) 唐海飞飞哥 2014-03-26 2014-05-06 14:50:20 by bnuhxx704
[Gaussian] [已完结]二聚体的电荷与多重度 (2/726) 836449366 2014-05-05 2014-05-06 11:22:10 by 836449366
[量化新手 ] [已完结]MS结果下载求助 (0/289) WANGYANZI 2014-05-06 2014-05-06 10:12:01 by WANGYANZI
[Gaussian] [已完结]相互作用推测复合物的问题 (0/312) yangyan19890 2014-05-05 2014-05-05 19:38:33 by yangyan19890
[Gaussian] [已完结]优化时遇到的问题，急！！！ (5/1293) yn1107 2014-05-04 2014-05-05 18:00:51 by 枪下游魂
[其他] [已完结]速率常数的计算 (8/2407) cj陈娇 2013-01-06 2014-05-05 12:36:56 by 刘小伟110
[Gaussian] [已完结]IRC错误 (7/1369) chujiajie 2011-06-28 2014-05-05 11:49:16 by qinqs
[Gaussian] [已完结]为啥我用gaussian跑的IRC图会是这样？ (9/2204) skywyy2011 2013-08-08 2014-05-05 11:45:51 by qinqs
[Gaussian] [已完结]优化错误：DN error #2 in IniRep. Error termination via Lnk1e in C:\G03W\l202 (2/1790) shasha87 2014-05-04 2014-05-05 08:59:03 by 枪下游魂
[Gaussian] [已完结]自旋极化态 (1/681) 轩辕重出江湖 2013-03-25 2014-05-05 08:46:23 by yangcong1021
[Gaussian] [已完结][关贴]做单点溶剂化效应计算时，不加scfvac有什么影响？ (1/722) hongsemenghuan 2014-05-04 2014-05-05 07:54:23 by 枪下游魂
[NBO/AIM] [已完结][关贴]进行NBO计算，一直出现L301错误，大家帮忙给看看吧 (1/442) Mr德古拉 2014-05-04 2014-05-05 07:45:00 by Mr德古拉
[Multiwfn] [已完结][关贴]关于计算ADCH电荷 (2/1679) cg陈 2014-05-04 2014-05-04 21:54:45 by cg陈
[Gaussian] [已完结]急求甲酸的具体坐标结构 (2/500) anselmiao 2014-05-04 2014-05-04 20:51:04 by zhou2009
[Gaussian] [已完结]Firefly软件在winXP下如何进行安装调试使用？？？ (2/470) yuanwei0007 2014-04-16 2014-05-04 13:14:43 by yuanwei0007
[NBO/AIM] [已完结]用AIM分析时有两个疑问 (1/439) 宛石js 2014-05-04 2014-05-04 10:26:49 by sobereva
[Gaussian] [已完结]Error termination via Lnk1e in /usr/local/g09/l101 读取分子说明部分错误 (8/2501) liangzhili 2014-05-02 2014-05-04 08:54:27 by liangzhili
[Gaussian] [已完结]NBO计算出错：Subroutine NAOANL could not find a d-type valence orbital (1/2094) cug_zhang 2014-04-30 2014-05-04 03:38:53 by ggdh
[Gaussian] [已完结]CCSD(T)算溶剂化效应，得出以下几个能量，都是什么意思？ (1/896) xiemeng101 2014-04-30 2014-05-04 03:03:23 by ggdh
[量化新手 ] [已完结]castep中参数设置有个问题 (0/690) 王梦ariel 2014-05-03 2014-05-03 20:55:48 by 王梦ariel
[Gaussian] [已完结]免费高斯计算 (8/1095) zj408 2014-05-03 2014-05-03 18:35:24 by 黄金比例
[Gaussian] [已完结]这个该怎么改 (2/580) Rr0426 2014-05-02 2014-05-02 20:22:16 by zhou2009
[Gaussian] [已完结]有关GS软件的版权问题 (6/1345) C_X_L 2014-04-29 2014-05-02 09:03:20 by C_X_L
[其他] [已完结]求助休克尔分子轨道问题 (1/739) 无涯599 2014-05-01 2014-05-01 08:22:29 by jiewei
[Gaussian] [已完结]高斯中设置电荷的问题，紧急求助！ (5/2526) xinghe99 2014-04-30 2014-04-30 19:32:55 by xinghe99
[Gaussian] [已完结]Gaussian中输出的spin contaminations与理论值相差较大，该如何处理呢？谢谢！ (0/343) LuPeng5366 2014-04-30 2014-04-30 15:17:38 by LuPeng5366
[Turbomo ] [已完结]求orca 3.0.2 linux (1/696) shalene 2014-04-30 2014-04-30 13:27:47 by 黄金比例
[Gamess/ ] [已完结]Gamess找过渡态 (0/766) luqing6879 2014-04-30 2014-04-30 12:50:15 by luqing6879
[Gaussian] [已完结]软件内部功能 (4/587) baomamotuo 2014-04-29 2014-04-30 11:21:29 by 枪下游魂
1225260/123首页上一页585960616263下一页
相关版块跳转
查看