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 » Gaussian 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
10%最高出勤率

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
1156427/116首页上一页252627282930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] 有时候真觉得大城市人没有县城人甚至个体户幸福 苏东坡二世 2026-02-05 刚刚
[Gaussian] [已完结]高斯计算中几种能量的区别 (8/6481) sunzhiguo 2011-07-04 2016-03-20 12:26:10 by 6309155
[Gaussian] [已完结]用Gaussian计算不同温度的激发态 (2/780) 红叶cq 2016-03-16 2016-03-20 08:28:59 by 156128305
[Gaussian] [已完结]求助GaussView设置的问题 (1/652) lizongy 2016-03-19 2016-03-20 05:23:08 by qchem
[Gaussian] [已完结]高斯优化求助！！！如何多步计算的问题 (5/1777) nanhuayu 2016-03-16 2016-03-18 20:46:40 by PTT
[Gaussian] [已完结]Gaussian计算后怎么找绝对能量 (6/1321) 斯文赫 2015-09-26 2016-03-18 07:15:09 by 斯文赫
[Gaussian] [已完结]高斯求助 (评阅+5) (0/299) yrjing1224 2016-03-17 2016-03-17 20:48:44 by yrjing1224
[Gaussian] [已完结][关贴]高斯频率分析 (0/209) younggood 2016-03-17 2016-03-17 16:33:49 by younggood
[Gaussian] [已完结]高斯计算偶极矩 (0/3623) gxzhaohui 2016-03-17 2016-03-17 11:56:10 by gxzhaohui
[Gaussian] [已完结]算体积 (0/231) 156128305 2016-03-16 2016-03-16 17:35:05 by 156128305
[Gaussian] [已完结]高斯算光敏化降解 (0/391) ll5207 2016-03-16 2016-03-16 15:07:27 by ll5207
[Gaussian] [已完结]怎样计算Huang−Rhys factors , Franck−Condon calculation (0/1160) 月下弦鸣 2016-03-15 2016-03-15 18:01:25 by 月下弦鸣
[Gaussian] [已完结][关贴]采用gaussian计算分子的sigma-profile（cosmo用） (1/1121) 992648352 2016-03-14 2016-03-15 15:37:07 by ax090318
[Gaussian] [已完结]Gaussian 09-A01计算NBO时总是出错，请教如何解决 (0/571) jinbei 2016-03-15 2016-03-15 11:18:39 by jinbei
[Gaussian] [已完结]Gaussian利用过渡态算出的活化能和CHEMKIN机理文件中的活化能有什么联系？ (0/648) 迪南 2016-03-15 2016-03-15 10:55:26 by 迪南
[Gaussian] 【求助】从轨道分析能否得出反应选择性or反应活性    ( 1 2 ) (评阅+1) (13/2215) csfn 2010-01-04 2016-03-15 07:27:07 by lee415
[Gaussian] [已完结][关贴]看到文献这里不太懂 homo-1lumo+1什么意思 (0/2938) 就是这个FEEL 2016-03-14 2016-03-14 17:00:48 by 就是这个FEEL
[Gaussian] [已完结]一个很菜鸟的问题：怎么确定模型物？ (1/390) fandicute 2016-03-09 2016-03-14 12:10:50 by g100622
[Gaussian] [已完结]优化激发态总是不收敛，寻找激发态的过渡态求经验 (5/1135) jiangxia0909 2016-03-11 2016-03-14 09:55:36 by jiangxia0909
[Gaussian] 【求助】运行高斯-找不到输入文件？？？？    ( 1 2 ) (14/2068) zhangtianyun 2010-10-20 2016-03-14 06:38:52 by Frank2517
[Gaussian] [已完结][关贴]求助：谁知道这个值是怎么计算得到的，用高斯可以计算吗？ (2/694) 刘雨辰1003 2016-03-13 2016-03-13 23:09:29 by 刘雨辰1003
[Gaussian] [已完结]关于有效势 (3/844) exabyss916 2016-03-11 2016-03-12 10:47:57 by exabyss916
[Gaussian] [已完结]怎样用高斯软件计算远红外波段的吸收光谱 (1/754) mickey2014 2016-03-04 2016-03-12 04:49:58 by tanyan7788
[Gaussian] [已完结]关于G4 方法走IRC出错，大家用过此种方法吗？ (2/695) susanjj55 2016-03-11 2016-03-11 18:05:26 by w824194485
[Gaussian] [已完结][关贴]如何计算分子链中每个原子的带电量？ (0/372) fyc801 2016-03-11 2016-03-11 15:35:44 by fyc801
[Gaussian] gaussian09激发态计算方法选择 (0/749) c3122066 2016-03-11 2016-03-11 09:45:00 by c3122066
[Gaussian] [已完结]溶剂化效应老出现502错误 (6/1507) younggood 2016-03-09 2016-03-11 08:38:54 by younggood
[Gaussian] 【讨论】旋光值计算 (5/1938) kekexiliwolf 2010-06-25 2016-03-10 11:13:45 by 远志小草
[Gaussian] [已完结]CBS出错 (0/355) w824194485 2016-03-10 2016-03-10 09:35:09 by w824194485
[Gaussian] 服务器linux gaussian计算问题 (2/614) dashu747 2016-03-09 2016-03-10 06:42:41 by jinbei
[Gaussian] [已完结]GaussView5求助 (4/1185) floodsea 2016-03-09 2016-03-09 15:11:49 by floodsea
[Gaussian] 交流：用MP2等HF方法永远是比B3LYP等密度泛函优化的结构正确吗？ (13/1786) 89757之永远 2016-03-09 2016-03-09 13:41:35 by hydzp
[Gaussian] [已完结]f-type polarization functions (ζ = 1.050) 基组在高斯中如何定义呢？ (2/496) jiangxia0909 2016-03-07 2016-03-09 12:17:50 by 枪下游魂
[Gaussian] [已完结]在基态基础上，同样机组+TD优化了激发态结构，可是出来的fchk文件里坐标系有变化 (2/607) daisyluna 2016-03-08 2016-03-09 11:09:08 by 枪下游魂
[Gaussian] [已完结]GaussianView画ESP图问题 (4/4628) xllifan 2013-12-02 2016-03-09 08:53:15 by 小妹崽520
[Gaussian] 【求助】电子自旋密度图的分析 (5/3059) 求学者@凤子 2010-10-20 2016-03-09 07:29:29 by maqian1006
[Gaussian] [已完结]请问一下搞计算的谁有Gaussian09的D版本，就是有内置NBO的 (4/1098) 搞科研的小蕾 2016-03-06 2016-03-08 00:31:28 by lvxinyuabc
[Gaussian] 请各路大神看看这个配合物应当用什么软件画呢？我觉得gaussian好像不行 (5/1138) 许愿之星 2016-03-07 2016-03-07 20:54:09 by 许愿之星
[Gaussian] [已完结][关贴]请求帮助：用B3LYP和MP2优化带两个负电荷的小分子，优化完的结构差别很大 (1/415) 89757之永远 2016-03-07 2016-03-07 19:18:09 by yongma2008
[Gaussian] [已完结]高斯计算失败 (3/601) 茶新味sweet 2016-03-05 2016-03-07 11:08:08 by 茶新味sweet
[Gaussian] [已完结]高斯l9999出错，求助大神!    ( 1 2 ) (11/3070) wxc19871115 2016-03-05 2016-03-07 08:37:53 by jimsmart
[Gaussian] [已完结]求《G98W程序使用入门》清华大学版 (3/598) hb2010 2015-12-31 2016-03-07 08:36:32 by Shaco
[Gaussian] [已完结]请问硫酸根自由基(SO4.-)的自旋多重度 (6/1967) 21018060 2016-03-06 2016-03-06 22:09:18 by ptf6
[Gaussian] [已完结]荧光 (0/260) 我的愿望精灵 2016-03-05 2016-03-05 21:20:22 by 我的愿望精灵
[Gaussian] [已完结]磷光计算 (4/1365) jiangxia0909 2015-09-04 2016-03-05 19:47:11 by 老友狗狗
[Gaussian] [已完结]氢键怎么设置 (8/1672) sofia7821 2016-03-02 2016-03-04 12:55:22 by yongleli
[Gaussian] [已完结]求助高斯 Gaussian 加电场field=read后出错 (2/1271) zheyi-1984 2013-05-27 2016-03-03 18:22:19 by 淡在风中的云
[Gaussian] [已完结]如何判断是scf不收敛还是几何优化不收敛？ (1/2723) dxyan 2016-02-11 2016-03-03 17:42:56 by yongleli
[Gaussian] [已完结]the σ-symmetric lone pair orbital 和 the π-symmetric unoccupied orbital (1/291) yxdmjl 2016-02-19 2016-03-03 17:29:43 by yongleli
[Gaussian] [已完结]关于零点能校正 (1/3040) 计算化学新人 2016-03-01 2016-03-03 12:42:42 by yongleli
[Gaussian] [已完结]高斯09优化中途终止计算，log文件提示内存问题 (5/2237) jinbei 2016-02-20 2016-03-03 11:15:25 by 胡五
[Gaussian] [已完结]求大神推荐做计算服务器配置 (9/1537) 袁文凯GRRM 2016-02-19 2016-03-03 11:11:14 by 1364409132
[Gaussian] [已完结]用GAUSSIAN计算cluster的原子电荷，出现错误，请大家指教 (1/804) Garyee360 2016-03-02 2016-03-03 10:50:17 by wxl3862886
[Gaussian] [已完结]如何查看gaussian构型优化后的能量值 (3/2661) ericlee99 2016-03-01 2016-03-03 08:33:58 by lastzealot
[Gaussian] [已完结]想问一下过渡态用gaussview作图 (3/1500) 胡五 2015-07-27 2016-03-03 07:52:58 by 7152075
[Gaussian] 【求助】关于opt=gdiis的问题 (9/5611) pengjuan296 2009-07-15 2016-03-03 06:51:12 by yingzhang928
[Gaussian] [已完结]旋光值计算结果分析 (9/4048) kekexiliwolf 2011-08-28 2016-03-02 12:10:07 by 远志小草
[Gaussian] [已完结]高斯03怎么查找每个原子对应的轨道能量边境电子密度？ (7/1802) Jesly521 2015-06-01 2016-03-02 07:21:59 by ryfzzu
[Gaussian] [已完结]NBO中如何设置二阶稳定相互作用能的Threshold for printing (1/414) forestwolf9291 2013-05-27 2016-03-02 06:39:17 by w-y-x
[Gaussian] [已完结]求助高斯在构建机理的作用 (2/499) kobe_liuxing 2015-10-19 2016-03-02 06:13:23 by kobe_liuxing
[Gaussian] [已完结]Error termination in NtrErr: NtrErr Called from FileIO.错误 (6/3037) kaegi 2011-06-23 2016-03-02 05:54:03 by kaegi
[Gaussian] [已完结][关贴]Gaussian运行出错，出现service error message＃2070，怎么办？ (6/3377) 远志小草 2016-02-15 2016-03-01 11:30:17 by zhangzheng68
[Gaussian] [已完结]溶剂化求助 (2/558) yuyangzap 2015-05-11 2016-03-01 10:29:18 by yuyangzap
[Gaussian] [已完结]怎么由HOMO和LUMO看跃迁类型？ (0/339) Frank2517 2016-02-29 2016-02-29 19:25:52 by Frank2517
[Gaussian] [已完结]怎样判断客体分子从环糊精的哪一端进入形成包合物 (0/466) 6309155 2016-02-29 2016-02-29 15:59:31 by 6309155
[Gaussian] [已完结]如何确定单三重态能极差 (7/2477) NPB 2016-02-28 2016-02-29 14:50:08 by 小范范1989
[Gaussian] [已完结]大家有知道描述PCM模型在某种情况下对水溶液的刻画不好的文献吗 (3/448) zhangyujin 2015-10-11 2016-02-29 13:38:58 by 明meijun
[Gaussian] [已完结]谁能帮我算一下HOMO/LUMO啊    ( 1 2 ) (10/1714) nishishui112 2016-02-27 2016-02-29 13:31:26 by WanderingHeart
[Gaussian] [已完结]计算HOMO-LUMO的时候需不需要把溶剂删除了再计算? (3/554) shujian123 2015-11-10 2016-02-29 11:33:35 by shujian123
[Gaussian] [已完结]TD-DFT计算模拟 (3/1018) yxdmjl 2016-02-26 2016-02-29 10:22:10 by 远志小草
[Gaussian] 在高斯运算中由chk转化为fchk文件时化合物怎么多了一条键 (3/653) Songmeiyu 2016-02-26 2016-02-29 08:08:08 by loveme
[Gaussian] [已完结]计算荧光设定nstates 数量 (1/728) gn02530640 2015-05-14 2016-02-29 06:15:14 by 红叶cq
[Gaussian] [已完结]counterpoise=2在优化后得到的结果中 数据选择问题 (2/794) leephy 2012-03-26 2016-02-28 15:41:16 by leephy
[Gaussian] [已完结]ECD计算后 吉布斯自由能K值计算 (0/455) 染以馨 2016-02-28 2016-02-28 14:55:32 by 染以馨
[Gaussian] [已完结]染料分子吸附问题 (6/2525) alick_cxj 2011-12-28 2016-02-27 09:15:54 by -求学中ydq
[Gaussian] [已完结]Gaussian view 画图问题？ (0/308) yxdmjl 2016-02-26 2016-02-26 16:45:33 by yxdmjl
[Gaussian] [已完结]从初始结构经过渡态到最终结构的变化过程中电子产生了转移，怎么分析这个转移过程呢    ( 1 2 ) (11/1700) xiemeng101 2016-02-24 2016-02-26 16:16:16 by xmcmei0213
[Gaussian] [已完结]ECD后处理 (1/419) hqw571 2016-02-26 2016-02-26 15:37:54 by gougaozhan
[Gaussian] [已完结]如何输出CI波函数 (0/364) exabyss916 2016-02-26 2016-02-26 09:52:41 by exabyss916
[Gaussian] 【求助】高斯计算两个化合物能量大小的比较（简单）？ (4/2747) baiyuefei 2011-03-22 2016-02-26 06:57:14 by mymy0202
[Gaussian] [已完结]APT atomic charges (1/885) yxdmjl 2016-02-25 2016-02-25 21:51:29 by beefly
[Gaussian] [已完结]高斯报错求解答：gaussian FileIO error deteced line number 8147 (6/1126) dxyan 2016-02-22 2016-02-24 23:17:44 by dxyan
[Gaussian] 【求助】求询B3LYP/6-311++G(3df,3pd)的校正因子 (6/1450) 20928140 2010-12-21 2016-02-24 19:35:41 by Poineer
[Gaussian] [已完结][关贴]高斯计算的结果中能量的单位是什么？怎么换算成eV？    ( 1 2 ) (12/13364) zhaoxm0821 2016-02-17 2016-02-23 14:14:33 by 李芳止水安晴
[Gaussian] [已完结]请问如何在linux下查gaussian版本 (2/1416) lastzealot 2016-02-20 2016-02-23 12:39:04 by lastzealot
[Gaussian] [已完结]如何在高斯中定义一个溶液的浓度 (3/614) 三石草祭 2016-02-21 2016-02-22 09:18:04 by 三石草祭
[Gaussian] [已完结]计算结果出现错误提示原子距离太近 (3/735) yezhonghua09 2016-02-20 2016-02-21 10:46:54 by lastzealot
[Gaussian] 提取静态一阶超计划率计算锐利散射的小程序 (6/626) 思雨G十年 2013-03-12 2016-02-21 09:24:55 by wangyan6930
[Gaussian] [已完结]Gaussian新手计算HOMO-LUMO的数值跟文献所给出数值不一样    ( 1 2 ) (11/4653) 349924334 2013-12-17 2016-02-20 13:52:22 by dreamyeye
[Gaussian] 密度等高线缺失怎么办 (4/680) 胸毛100根 2016-02-10 2016-02-19 17:26:47 by gungun123
[Gaussian] 关于分子优化的问题，向各位请教    ( 1 2 ) (13/1005) wearethefire 2016-02-17 2016-02-19 10:01:43 by dxyan
[Gaussian] [已完结]请问为什么Gaussian给出的分子轨道是不对称的？ (9/1401) chust 2016-02-14 2016-02-16 23:58:02 by neweroica
[Gaussian] [已完结]关于拉曼光谱作图出现的问题 (9/2935) mikesnow 2011-05-24 2016-02-16 17:28:57 by cindy-度假
[Gaussian] 【求助】Gaussian计算拉曼光谱的数据显示为星号 (2/1035) lxf125 2011-01-23 2016-02-15 08:45:07 by cindy-度假
[Gaussian] [已完结]HF-Roothaan-Hall (5/802) xmcmei0213 2016-02-12 2016-02-13 19:04:07 by xmcmei0213
[Gaussian] [已完结]寻找HOMO和LUMO轨道的能级 (4/1614) ljmmarise 2011-08-14 2016-02-13 15:12:33 by xmcmei0213
[Gaussian] [已完结]求一个能用的高斯基组网站 (2/1176) ice_rain 2016-02-01 2016-02-12 10:42:49 by Tonny_wang
[Gaussian] [已完结]做单分子结构优化的困惑，求达人解答。    ( 1 2 ) (12/1759) dxyan 2016-02-08 2016-02-08 18:53:04 by dxyan
[Gaussian] [已完结]高斯计算老是算不完就退出，求解答？    ( 1 2 3 ) (21/1531) dxyan 2016-02-06 2016-02-06 21:17:09 by dxyan
[Gaussian] [已完结]unrestricted formalism的意思？ (3/588) awanker 2015-06-26 2016-02-05 16:59:15 by awanker
[Gaussian] [已完结]求助gaussian09w的软件下载    ( 1 2 ) (15/4275) lingdiao 2013-05-02 2016-02-04 13:20:12 by yjswangjian
1156427/116首页上一页252627282930下一页
相关版块跳转
查看