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

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
1156461/116首页上一页596061626364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] 2024 - Atropisomerism in Asymmetric Organic Synthesis asymmsyn 2026-02-07 刚刚
[Gaussian] 关于化合物BDE计算问题    ( 1 2 ) (10/1338) 111222000 2012-09-24 2013-05-27 10:49:58 by nanyouxuezi
[Gaussian] [已完结]考虑溶剂化效应后，能量振荡 (2/350) kathy2008 2013-05-23 2013-05-27 09:21:03 by kathy2008
[Gaussian] [已完结]关于tddft计算uv－vis光谱中摩尔吸光系数的计算？ (3/1626) kanminbad 2013-05-26 2013-05-27 08:27:36 by kanminbad
[Gaussian] 请问算富勒烯的分子轨道大约需要多长时间 (13/1327) 学员bdjMK0 2013-05-21 2013-05-26 13:25:17 by 十送红军
[Gaussian] [已完结]Gaussian结构优化问题！！！ (6/1977) 柳誉 2013-03-22 2013-05-26 00:03:48 by 柳誉
[Gaussian] [已完结]怎么算乙基正离子的能量 (1/727) 2011210079 2013-05-23 2013-05-25 13:47:21 by dai_shen844
[Gaussian] [已完结]如何做激发态的Scan (0/289) endless436 2013-05-23 2013-05-25 12:05:53 by endless436
[Gaussian] [已完结][关贴]Gaussian混合基组求助    ( 1 2 ) (13/4578) anmin0127 2013-05-21 2013-05-25 09:57:33 by anmin0127
[Gaussian] [已完结]电子轨道能量用什么方法计算比较好？ (6/3795) 312080310 2012-08-23 2013-05-25 08:34:23 by liping888
[Gaussian] [已完结]不收敛 (4/739) 小窗夜梦 2013-05-22 2013-05-25 07:04:00 by zhou2009
[Gaussian] [已完结]Gaussian计算频率 输入文件编辑，请指教 (3/1237) leslie306 2013-05-24 2013-05-24 17:11:06 by dai_shen844
[Gaussian] [已完结]为什么算不出chk文件？？？？    ( 1 2 ) (11/2008) 兔子lizzy 2013-05-22 2013-05-24 16:59:59 by ZZU2011
[Gaussian] [已完结]铁卟啉 自旋污染 DFT (5/1114) zhuzunwei 2013-05-23 2013-05-24 13:01:35 by dreamyeye
[Gaussian] [已完结]群论中电子态表示的疑问 (6/983) 轩辕重出江湖 2013-05-22 2013-05-24 12:49:44 by yongleli
[Gaussian] [已完结]菜鸟求助利用Gaussian09计算手性分子的比旋光度具体怎么操作。 (6/2369) 2504305356 2012-05-31 2013-05-24 11:35:00 by czyzsu
[Gaussian] [已完结]怎么计算分子的垂直分裂能啊 (4/973) luckone2013 2013-05-23 2013-05-23 23:09:23 by luckone2013
[Gaussian] [已完结]关于金属配合物的模拟求助    ( 1 2 ) (14/3176) slandp 2012-07-17 2013-05-23 18:01:06 by longwen36
[Gaussian] 【求助】如何考察环氧丙烷和氧化苯乙烯的溶剂化效应 (13/1874) boylc789 2011-04-04 2013-05-23 17:56:40 by ljf7768
[Gaussian] 【求助】频率计算后为何不能用GV看振动方式？ (10/1325) ZJboy 2011-02-26 2013-05-23 17:29:03 by xulisonghai
[Gaussian] [已完结]Gaussian 09中优化关于Th原子的结构出现问题 (4/995) dlstella 2013-02-22 2013-05-23 14:59:41 by dai_shen844
[Gaussian] [已完结]【有奖竞猜】高斯的fitting set是怎么回事，高斯的dft-d3的命令怎么写 (7/1675) boylc789 2012-11-22 2013-05-23 14:53:56 by ljf7768
[Gaussian] [已完结]高斯里面的6-311++g(3df,3pd)基组和6-31+g(d,p)基组运算时间差几倍啊 (5/1687) GTF1902 2013-05-18 2013-05-23 14:44:00 by GTF1902
[Gaussian] CCSD(T)是什么方法 (5/3669) luckone2013 2013-05-23 2013-05-23 14:40:10 by luckone2013
[Gaussian] [已完结]乙酸和羟基自由基反应 (7/3517) marmot002 2013-05-21 2013-05-23 13:06:34 by marmot002
[Gaussian] gaussian与molpro的比较 (8/1021) zhuangzk 2012-08-15 2013-05-23 11:07:42 by 王小抠儿
[Gaussian] [已完结]做频率出错是什么原因 (1/383) fs251040588 2013-05-22 2013-05-23 08:30:02 by yanrding
[Gaussian] [已完结]BSSE修正后的结构参数 (1/368) yyqlxa 2013-05-17 2013-05-22 22:51:33 by yangyanwen9
[Gaussian] [已完结]NAO轨道分析 (6/1473) klaus1987 2013-05-21 2013-05-22 22:34:05 by klaus1987
[Gaussian] [已完结]关于势能曲线扫描 (1/280) kent1022 2013-05-21 2013-05-22 17:09:13 by kent1022
[Gaussian] [已完结]gaussian 计算电子波函数 (0/431) endless436 2013-05-22 2013-05-22 16:29:12 by endless436
[Gaussian] [已完结]吸收光谱的计算后，该取哪一个激发态对应的值 (3/946) kathy2008 2013-05-15 2013-05-22 15:01:59 by kathy2008
[Gaussian] [已完结]gaussianview二茂铁文件 (7/2172) 一刀飘雪 2013-05-19 2013-05-22 12:48:25 by luckone2013
[Gaussian] [已完结]请教各位量子大神！小弟要写毕业论文但是对out文件一些参数有疑问 (2/807) zhidaojiuhao 2013-05-21 2013-05-22 12:42:34 by zhidaojiuhao
[Gaussian] [已完结]IRC命令 (0/359) 兔子lizzy 2013-05-22 2013-05-22 11:24:20 by 兔子lizzy
[Gaussian] [已完结]Quasiharmonic free energy correction 计算 (4/897) 黄金比例 2013-05-21 2013-05-22 10:31:56 by 黄金比例
[Gaussian] [已完结]Proton affinity (0/230) 量子力学abc 2013-05-22 2013-05-22 09:45:15 by 量子力学abc
[Gaussian] [已完结]请问Barrier Height具体是怎么计算得到的？ (5/1813) TheMatrix 2013-05-20 2013-05-21 23:35:12 by yongleli
[Gaussian] [已完结]求助!!急!!!如何在高斯能量计算的输出文件中查找HOMO和LUMO？？？诚求！！！ (评阅-1) (6/4226) lxiur9088 2013-05-19 2013-05-21 13:04:31 by lxiur9088
[Gaussian] 分子能量如何判断 (6/1502) luckone2013 2013-05-19 2013-05-21 12:56:56 by luckone2013
[Gaussian] [已完结]怎样在gaussian中优化离子液体构型？ (0/393) wofjg2008 2013-05-21 2013-05-21 10:55:18 by wofjg2008
[Gaussian] WIN高斯批量处理 (5/1309) luckone2013 2013-05-17 2013-05-21 09:41:18 by dreamyeye
[Gaussian] [已完结]高斯计算中801错误 (0/650) tanjj12 2013-05-20 2013-05-20 21:28:42 by tanjj12
[Gaussian] [已完结]Polyrate软件测试例子出错 (5/1046) liangshash 2012-11-02 2013-05-20 21:27:35 by yongleli
[Gaussian] [已完结]求助关于溶剂化计算的相关问题？金币虽不多，但愿倾其所有以解答心中疑惑！ (0/268) 何飘同学 2013-05-20 2013-05-20 20:22:50 by 何飘同学
[Gaussian] [已完结]求高手解释密度泛函理论和激子束缚能 (0/466) cjjdaisy 2013-05-20 2013-05-20 16:09:15 by cjjdaisy
[Gaussian] [已完结]Gaussview分子结构建好之后，如何进行基态优化和第一激发态优化？急。谢谢！ (1/1730) 素年。殇 2013-03-13 2013-05-20 15:19:29 by cjjdaisy
[Gaussian] TD优化后的激发态构型有虚频，有什么影响？ (4/1564) wgpig 2012-05-24 2013-05-20 14:36:44 by 碧草幽幽
[Gaussian] [已完结]TS方法计算过渡态出现的问题    ( 1 2 ) (14/2824) conan3020 2011-06-08 2013-05-20 08:07:31 by Tracyxi
[Gaussian] [已完结][关贴]Gaussian scan生成键之后如何选择过渡态起始搜索点 (3/940) schalke 2013-05-19 2013-05-19 21:34:43 by dai_shen844
[Gaussian] [已完结]MM分子力场优化金属配合物的参数怎样解决 (0/361) wangnali 2013-05-19 2013-05-19 20:04:14 by wangnali
[Gaussian] [已完结]请教关于利用高斯计算电子转移反应 (2/1869) abraham89 2013-05-17 2013-05-19 13:43:14 by abraham89
[Gaussian] [已完结]为什么打开fchk文件GV会死掉 (2/297) lltyy 2013-05-14 2013-05-19 12:56:15 by dai_shen844
[Gaussian] [已完结]MC-QCISD单点能校正出现问题 (0/244) ping_liu 2013-05-17 2013-05-19 09:06:04 by ping_liu
[Gaussian] [已完结]吸收光谱中最大吸收光谱的调试 (0/286) 喻儿在线 2013-05-17 2013-05-19 09:04:10 by 喻儿在线
[Gaussian] [已完结]求关于单重激发态反应的文献 (0/225) ljf7768 2013-05-18 2013-05-18 17:46:41 by ljf7768
[Gaussian] [已完结]Gaussian计算ECD作图公式中E代表什么意思？不是Ei，是E    ( 1 2 ) (10/2611) fudanliutao 2013-05-16 2013-05-18 15:48:18 by fudanliutao
[Gaussian] [已完结]翻一下这两句话吧~ (1/287) love18011 2013-05-18 2013-05-18 13:57:15 by dai_shen844
[Gaussian] [已完结]能否用Gaussian来计算已知化学分子的波函数，或者计算原子核减去屏蔽电子后的电荷？ (2/378) FeichaoFu 2013-05-15 2013-05-18 10:57:19 by yongleli
[Gaussian] [已完结]审稿意见 (1/426) zhoulm338 2013-05-17 2013-05-18 08:32:15 by kaegi
[Gaussian] [已完结]用高斯软件如何计算Kohn-Sham轨道能级 (3/1655) amosao 2013-05-17 2013-05-18 08:26:40 by amosao
[Gaussian] [已完结]计算吸收光谱与实验结果相差100nm，求助！    ( 1 2 ) (12/1866) 喻儿在线 2013-01-16 2013-05-18 08:07:57 by 侠客山庄
[Gaussian] [已完结][关贴]求Gaussian 09 Revision: D.01 或C.01( for linux x86_64) (8/3067) haoguoyu 2013-05-10 2013-05-17 18:54:12 by 何飘同学
[Gaussian] 怎么用高斯模拟AlF4—阴离子？ (2/2024) luckone2013 2013-05-17 2013-05-17 17:57:37 by luckone2013
[Gaussian] [已完结]高斯批处理文件    ( 1 2 ) (15/1922) ldzh0531 2013-01-10 2013-05-17 14:25:32 by luckone2013
[Gaussian] 最近用高斯计算a-Fe2o3晶体，总是出现l302.exe错误 (8/2396) 峰回路转1 2013-05-14 2013-05-17 13:25:54 by 峰回路转1
[Gaussian] 【求助】量子化学入门要先看什么最最最基础书 (7/1355) jipd 2010-11-12 2013-05-17 12:35:14 by yjcmwgk
[Gaussian] [已完结]B3LYP方法能否跳过优化过程？ (3/464) lysincerely 2013-05-16 2013-05-17 11:53:18 by 亍寞
[Gaussian] [已完结]量化前沿研究，去哪个网站了解？ (4/1250) 小窗夜梦 2013-05-14 2013-05-17 08:17:06 by yalefield
[Gaussian] [已完结]关于高斯NLO输出文件中分量计算原理 (0/402) 思雨G十年 2013-05-17 2013-05-17 08:06:35 by 思雨G十年
[Gaussian] [已完结]高斯软件中QST方法的全称是什么？ (4/1078) lizy715 2013-05-16 2013-05-16 15:21:20 by t13340033021
[Gaussian] [已完结]gaussian软件运行错误 (9/1222) buct234 2013-04-08 2013-05-16 15:16:34 by buct234
[Gaussian] 【讨论】gaussian算PBC的机子配置问题 (8/1743) shuo2008 2010-03-24 2013-05-16 12:06:38 by youji
[Gaussian] 【求助】溶剂效应频率计算出现如下错误怎么办 (5/1470) ying1122 2010-06-05 2013-05-16 05:40:24 by 768805354
[Gaussian] [已完结]G09优化过渡态 (1/428) wangsihang 2013-05-15 2013-05-15 20:06:56 by dai_shen844
[Gaussian] [已完结]用高斯怎么计算back-bonding interaction (3/1566) zhuzunwei 2013-04-23 2013-05-15 14:27:54 by zhuzunwei
[Gaussian] [已完结]期刊求助 (1/380) zhoulm338 2013-05-14 2013-05-14 20:46:13 by stalart
[Gaussian] [已完结][关贴]请问在进行高斯计算的时候基组的选择原则是什么？ (1/2479) anmin0127 2013-05-14 2013-05-14 20:43:30 by stalart
[Gaussian] [已完结]提交任务之后，用llq命令寻找之后发现没有任务，这是怎么回事？ (0/258) gx174215 2013-05-14 2013-05-14 13:51:16 by gx174215
[Gaussian] [已完结]应用3-21g计算成功后再次使用6-31G计算总是显示L103报错，求解决方法 (9/1395) peakwang 2013-05-08 2013-05-14 11:37:51 by peakwang
[Gaussian] [已完结]Ba 2+ (H 5 Azacryptand[2.2.2] – )Na – ·2MeNH 2晶体结构图 (0/402) 小麦mavis 2013-05-13 2013-05-13 20:34:17 by 小麦mavis
[Gaussian] 【求助】如何采用gauss计算分子的ECD 光谱？ (7/3463) zhuangshl 2010-09-06 2013-05-13 14:03:17 by fudanliutao
[Gaussian] 优化好的分子结构，用gaussview打开后保存为高斯输入文件，再用该文件做TD，对吗 (5/2773) lplunanjing 2012-12-19 2013-05-13 12:32:20 by 彤昕
[Gaussian] [已完结]IRC在Gaussian View里面不能运行 (3/612) ping_liu 2013-05-12 2013-05-13 12:03:44 by ping_liu
[Gaussian] [已完结]gaussian 09 scan (3/1004) 笨笨熊2号 2013-05-11 2013-05-13 11:17:16 by 笨笨熊2号
[Gaussian] [已完结]求解高斯分子说明部分的原子位置参数怎么得到 (2/363) 597620284 2013-05-11 2013-05-13 10:34:29 by klaus1987
[Gaussian] [已完结]自由基优化问题 (8/1073) 119243775 2013-05-10 2013-05-13 09:19:34 by 119243775
[Gaussian] [已完结]Guass09错误分析 (6/1235) 乍遐乍迩 2013-05-11 2013-05-13 07:59:22 by ZZU2011
[Gaussian] 【求助】关于 NIJ > Max2 in MMCore. Error termination via l914.exe的错误 (7/2650) huangshp 2011-02-21 2013-05-13 06:03:03 by 阡陌蔓
[Gaussian] [已完结]求解：高斯计算芳胺不共平面    ( 1 2 ) (10/1062) xpyp 2013-05-12 2013-05-12 23:42:25 by dreamyeye
[Gaussian] irc是做什么的？ (9/2847) lei234 2012-09-03 2013-05-12 14:31:29 by nimageb
[Gaussian] [已完结]优化中间体络合物 (0/298) ping_liu 2013-05-12 2013-05-12 11:26:43 by ping_liu
[Gaussian] [已完结]一篇文献里，HOMO (2a1')里2是啥意思啊？homo是最高占据态... (5/1202) liuguqin 2013-05-11 2013-05-12 07:50:01 by lihb734
[Gaussian] 计算中使用的 完全基组 方法是指什么？ (1/619) luojin7653 2013-05-11 2013-05-12 02:44:48 by sobereva
[Gaussian] [已完结]高斯 NtrErr Called from FileIO.错误。优化可完成频率计算失败，求指教!! (7/2782) ifree 2012-06-27 2013-05-11 14:19:44 by ifree
[Gaussian] [已完结]N和H之间形成氢键，氢键键长的范围是多少 (3/3381) wangnali 2013-05-09 2013-05-11 02:59:00 by agent99
[Gaussian] [已完结]Error in generated initial guess (0/941) mcv 2013-05-09 2013-05-10 18:34:14 by mcv
[Gaussian] [已完结]怎么计算 atomic spin density (4/2231) 2011210079 2013-05-07 2013-05-10 15:33:48 by 2011210079
[Gaussian] [已完结]gaussian频率计算问题 (6/907) wangsihang 2013-05-09 2013-05-10 10:58:14 by wangsihang
1156461/116首页上一页596061626364下一页
相关版块跳转
查看