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[热点] 26申博 ShenNann 2026-01-23 刚刚
[Molpro/ ] [已完结]关于Molpro软件下载的问题 (2/1640) 王小抠儿 2013-06-05 2013-06-24 00:40:37 by beefly
[Multiwfn] [已完结]可否Multiwfn分析VASP的输出 (1/1824) zxy1990924 2013-06-23 2013-06-23 14:17:06 by sobereva
[Gaussian] [已完结][关贴]有用高斯计算光敏性的吗？ (0/196) zyr3365754 2013-06-23 2013-06-23 12:41:14 by zyr3365754
[Gaussian] [已完结][关贴]求Gaussian03-E01-Linux版64位/32位各一份 (0/399) yyx288 2013-06-23 2013-06-23 12:18:25 by yyx288
[其他] 南京大学理论与计算化学研究所暑期学校招生信息    ( 1 2 ) (11/2536) wuyan1912 2013-05-21 2013-06-23 10:54:04 by 568286346
[Gaussian] [已完结]求教一个问题 (1/309) 世如心界 2013-06-22 2013-06-23 10:52:11 by 568286346
[Gaussian] [已完结]判断两反应哪个易发生 (4/862) 119243775 2013-06-21 2013-06-23 08:51:41 by pyh4024
[Linux应 ] ubuntu要逆天？    ( 1 2 ) (11/1942) yjcmwgk 2013-06-18 2013-06-23 07:48:51 by kaihui99
[Gaussian] [已完结][关贴]高斯计算文件存储问题 (7/1380) anmin0127 2013-06-22 2013-06-23 02:02:41 by anmin0127
[Gaussian] DSSC染料敏化太阳能电池 关于吸收范围的理解 (26/2062) 醒目苹果倪1707 2012-12-04 2013-06-22 22:05:04 by Dsnow1016
[Gaussian] [已完结]关于染料太阳能电池 (1/300) chiweijie 2013-06-22 2013-06-22 16:24:25 by stalart
[Gaussian] [已完结]麻烦帮我看看这个化合物的多重度和电荷--迷糊啊 (3/598) swfctheochem 2013-06-19 2013-06-22 11:11:14 by kris4691
[Molpro/ ] [已完结]赝势基组ECPnDF的定义 (0/1039) xiaosui1982 2013-06-13 2013-06-22 09:27:53 by xiaosui1982
[Gaussian] [已完结]cis 激发态输出文件怎么看激发态的能量和电荷分布？ (0/599) 王小抠儿 2013-06-13 2013-06-22 09:27:28 by 王小抠儿
[Gaussian] [已完结]OVGF和ROVGF有什么区别？ (0/619) B612 2013-06-18 2013-06-22 09:26:14 by B612
[量化图形 ] [已完结]Chem3D画离子 (0/3423) 桃色小夭nana 2013-06-17 2013-06-22 09:25:51 by 桃色小夭nana
[Gaussian] [已完结]Au用的是什么基组？求解释 (0/630) 小窗夜梦 2013-06-14 2013-06-22 08:23:11 by 小窗夜梦
[Gamess/ ] [已完结][关贴]求助，ANO-RCC-VTZP怎么实现？ (0/590) jiephoebe 2013-06-18 2013-06-22 08:22:26 by jiephoebe
[Gaussian] [已完结]求助gaussian计算激发态输出文件的分析。小白求指教 (0/458) 王小抠儿 2013-06-16 2013-06-22 08:21:57 by 王小抠儿
[其他] [已完结]优化中步长是如何确定的？ (0/666) xzz1007 2013-06-17 2013-06-22 08:21:34 by xzz1007
[Gaussian] [已完结]qst3过渡态计算错误 (0/573) methane1 2013-06-15 2013-06-22 08:21:12 by methane1
[Gaussian] [已完结]高斯求助 (0/450) zjx187 2013-06-19 2013-06-22 08:18:57 by zjx187
[ADF/Dal ] [已完结]ADF计算磷光辐射寿命 (0/495) tangjia16888 2013-06-20 2013-06-22 08:17:51 by tangjia16888
[Linux应 ] [已完结]高性能平台pbs提交问题，急求!!! (1/2470) dantor321 2013-06-21 2013-06-21 22:19:10 by yanrding
[Gaussian] [已完结]正逆反应的过渡态 (2/664) zhoulm338 2013-06-20 2013-06-21 22:00:31 by yanrding
[Gaussian] 内部坐标出问题    ( 1 2 ) (10/1396) luckone2013 2013-05-26 2013-06-21 16:04:38 by oyljw
[Gaussian] [已完结]急急!!!!偶极矩问题 (3/1023) YoYo4422 2013-06-20 2013-06-21 13:26:00 by sobereva
[Gaussian] [已完结]高斯计算出来的UV紫外光谱分析 (6/4484) celine蔡 2013-06-13 2013-06-21 09:06:14 by kris4691
[Gaussian] [已完结]CCSD(T)计算方法 计算时需注意什么问题？ (5/2820) 小窗夜梦 2013-06-17 2013-06-21 09:04:19 by kris4691
[Gaussian] [已完结]计算自旋轨道耦合常数的指令 (1/827) xuzhubing 2013-06-13 2013-06-20 19:04:23 by chenys
[Gaussian] [已完结]二聚物离子用高斯计算的问题 (1/331) yeliya201 2013-06-19 2013-06-20 17:06:34 by chenys
[HyperCh ] [已完结]NWchem编译出错 (6/1932) yangfan0818 2013-03-26 2013-06-20 14:03:55 by 随风奔驰1018
[Linux应 ] linux Gaussian 09 求帮助 (3/1252) rulei8 2013-04-25 2013-06-20 14:00:35 by xjyuefan
[Gaussian] [已完结]Gaussian加电场SCF不收敛 (9/2049) 798879443 2013-06-16 2013-06-20 10:28:32 by 798879443
[Gaussian] [已完结]Gaussian输出文件中键长和Gaussian View中键长不一样是什么原因？ (7/2109) zhouwohua 2013-01-17 2013-06-20 07:52:44 by 青春痘
[Linux应 ] [已完结]PBS 主服务无法启动 (8/2278) sureserver 2012-01-08 2013-06-20 07:35:28 by 阿三kaka
[Gaussian] [已完结][关贴]高斯自定义溶剂参数问题 (1/1702) wbn 2013-06-18 2013-06-19 22:55:59 by wbn
[其他] [已完结]bonding 与bond的区别 (1/3749) knesy 2013-06-19 2013-06-19 21:52:02 by sobereva
[量化新手 ] [已完结]求黄明宝老师学习资料。 (4/1535) turky1984 2013-06-17 2013-06-19 21:31:30 by turky1984
[Gaussian] [已完结]MP2 还是CCSD(T)，B3LYP？ (4/2337) 小窗夜梦 2013-06-18 2013-06-19 21:20:20 by 小窗夜梦
[Gaussian] [已完结]下面两句话咋翻译呀，尤其the tenth and the 100-th啥意思 (2/323) brilliant 2013-06-19 2013-06-19 19:30:29 by brilliant
[Gaussian] [已完结]Gaussian算Ga原子 (4/575) wangsihang 2013-06-16 2013-06-19 14:03:43 by maxwell妖
[Gaussian] 哈勃循环和盖斯定律 (2/842) 111222000 2013-06-19 2013-06-19 13:43:21 by 111222000
[Gaussian] [已完结]求CL-20的Gaussian的结构输入文件 (6/591) gcz952849979 2013-06-17 2013-06-19 12:37:33 by stalart
[Linux应 ] [已完结]linux的节点可远程连接 但是无法提交作业 (6/1170) muxiaoyan 2013-06-18 2013-06-19 10:37:01 by yypcnbe
[Gaussian] [已完结]求大神指教，DK-MP2/ANO-RCC-VTZP怎么实现? (2/681) jiephoebe 2013-06-18 2013-06-19 10:30:32 by jiephoebe
[Gaussian] 【求助】我想问下在考虑溶剂化效应的条件下， 计算吸收谱时出现801错误怎么改 (4/1129) sunning781 2010-10-15 2013-06-19 08:32:35 by xionger
[其他] 分享：B13+ 纯计算的一篇Angewandte Chemie (6/1145) gongyiweimu 2012-07-10 2013-06-18 17:29:06 by xuxiuhong2002
[Gaussian] [已完结]错误修改 (3/926) 陌上小筑 2013-06-03 2013-06-18 17:00:17 by marson
[Gaussian] d轨道对应的数值 (4/1736) sujialing 2013-06-14 2013-06-18 09:42:58 by sujialing
[Gaussian] [已完结][关贴]计算不同酯键的键能，如果会的，可以私下交流。 (9/1431) xuan5501 2013-06-06 2013-06-18 02:46:39 by xuan5501
[ChemOff ] [已完结][关贴]如何用Chem3D建模成片石墨烯 (3/2633) iodine890404 2013-06-03 2013-06-17 22:50:57 by gkf高
[Gaussian] [已完结]R----TS1-----P-----TS2-------P2 (4/1311) wangsihang 2013-06-15 2013-06-17 20:11:04 by wangsihang
[Gaussian] [已完结]反应机理 (1/332) weilikang 2013-06-17 2013-06-17 19:56:42 by dreamer314
[Gaussian] [已完结]急！怎样用OVGF算垂直电离能 (4/1207) ljxzhq88 2013-06-17 2013-06-17 19:55:29 by sobereva
[NBO/AIM] [已完结]过渡金属络合物 (4/868) lmingshu 2013-06-08 2013-06-17 19:54:21 by dreamer314
[Gaussian] [已完结]关于H2和CO生成甲醛的反应络合物优化构型的计算 (4/1685) bruce108 2013-06-15 2013-06-17 17:12:59 by peakwang
[Gaussian] [已完结]4-甲基联苯、甲苯、联苯对位电子密度比较 (3/1073) lizy715 2013-06-17 2013-06-17 16:15:05 by lizy715
[Multiwfn] [已完结]Multiwfn读取NBO的.40文件是对应MO吗？    ( 1 2 ) (10/2419) klaus1987 2013-06-13 2013-06-17 16:03:41 by klaus1987
[其他] [已完结]ELF (3/1054) 768805354 2013-06-17 2013-06-17 15:54:13 by sobereva
[其他] 学不会量化啊 (8/1203) hyperchem92 2013-06-13 2013-06-17 14:14:03 by dgf2008
[Molpro/ ] [已完结]关于一个态耦合分裂后的间隙 (2/481) xokcsgy 2013-06-13 2013-06-17 11:28:02 by xokcsgy
[Gaussian] [已完结]为什么束缚能随着聚合度增加而减少？在线等 (1/317) cjjdaisy 2013-05-31 2013-06-17 10:59:02 by PollyGao
[Gaussian] [已完结]MP2单点硬盘不够（基组选取）～～ (5/818) z5476t4508 2011-11-30 2013-06-17 09:40:28 by hairan
[量化新手 ] 【求助】用gaussian view打开优化好的结构后,将断裂键连上,是否影响后面计算 (9/4196) Hansongtao 2010-12-29 2013-06-17 08:43:13 by 似水流年rong
[Gaussian] [已完结]高斯TD算紫外，总是终止怎么回事？ (2/468) celine蔡 2013-06-15 2013-06-16 18:32:07 by celine蔡
[Molpro/ ] Molpro 讲习班 2012年第一期 (3/1587) lyntea 2012-05-15 2013-06-16 16:10:13 by lee-town
[量化新手 ] 能量算符 (3/1224) qiaoyiming 2013-06-12 2013-06-16 10:48:44 by 大叔@you
[Gaussian] [已完结]906错误求助！！ (7/1208) 小窗夜梦 2013-06-15 2013-06-16 10:03:41 by 小窗夜梦
[文章故事] [关贴]%%%……审稿人意思我不太明白 (7/1079) zyr3365754 2013-06-15 2013-06-15 21:21:46 by yuscale
[Molpro/ ] [已完结]原子能级 (3/834) yw_fish 2013-06-12 2013-06-15 17:39:08 by lee-town
[Gaussian] [已完结]Warning!!: The largest alpha MO coefficient is 0.21983715D+02 (1/4358) 小窗夜梦 2013-06-14 2013-06-15 14:19:57 by yypcnbe
[Molpro/ ] [已完结]molpro 基态的单点计算却得到激发态 (7/1226) haixia689 2013-05-30 2013-06-15 11:20:13 by haixia689
[Gaussian] [已完结]过渡态 输入 (9/877) B612 2013-06-12 2013-06-15 10:51:46 by marson
[Gaussian] [已完结]formchk转换chk后只得到文件大小为0的fchk，求解 (3/1336) lysincerely 2013-06-13 2013-06-15 09:27:37 by lysincerely
[Gaussian] 可否通过C13和N15的KIE来确定酶催化反应的决速步？ (28/1723) shengxiang 2013-06-11 2013-06-15 09:05:05 by 假大空
[Gaussian] [已完结]gaussview5.8 (1/463) 768805354 2013-06-14 2013-06-14 19:11:32 by beefly
[Gaussian] [已完结]高斯计算Link703报错 (9/2244) mmjjmmjj 2013-06-09 2013-06-14 12:46:26 by luckone2013
[量化新手 ] [已完结]QM/MM和QMCF方法原理 (9/2140) 动感球球 2013-06-08 2013-06-14 08:17:47 by 动感球球
[Gaussian] [已完结]求Co(en)3+ lel3和ob3两分子结构，急急呐！！ (0/715) 小麦mavis 2013-06-13 2013-06-13 16:13:29 by 小麦mavis
[ChemOff ] 【求助】怎样修改Chem3D的默认键长 (5/4598) crazylili82 2010-04-26 2013-06-13 13:22:00 by ysbglucky
[Gaussian] [关贴]使用赝势基组就不能计算HOMO-LUMO gap 吗？？ (22/1708) zyr3365754 2013-06-10 2013-06-13 13:17:25 by zyr3365754
[Gaussian] [已完结]关于紫外计算结果分析 (4/718) celine蔡 2013-06-10 2013-06-13 11:44:05 by celine蔡
[Gaussian] [已完结]求助 (1/323) 我是-化工 2013-06-12 2013-06-13 07:19:46 by liucg407
[Molpro/ ] [已完结]Molpro与Gaussian的输入文件如何相互转化 (2/1410) Duncunqu 2012-10-09 2013-06-13 06:24:00 by hasalready
[Gaussian] [已完结]计算Al2F7- 离子的垂直分裂能 (5/580) luckone2013 2013-06-11 2013-06-12 23:09:48 by luckone2013
[Gaussian] [已完结]TD激发态计算跃迁轨道贡献超过100% (5/1086) cfk580713 2012-11-10 2013-06-12 16:25:43 by 左边_在左边
[量化图形 ] 在Wiley的ChemView上刚刚发表的评论，触觉量子化学，很好玩的，我试着翻译了下    ( 1 2 ) (评阅+10) (15/2776) yjcmwgk 2013-01-18 2013-06-12 12:25:32 by derjoey
[量化新手 ] [已完结]高斯势能面扫描scan键长，一下就出错，求教，究竟哪里出问题了，不胜感激 (4/2344) gl行云流水 2013-05-02 2013-06-12 12:11:35 by 2009020646
[Gaussian] 如何让Gaussian 强制打印轨道的对称性? (1/560) jbsxh 2013-06-11 2013-06-11 20:00:17 by gmy1990
[量化新手 ] [已完结]gausssum软件可安装的压缩包 (1/491) glguo 2013-06-11 2013-06-11 17:25:51 by gmy1990
[其他] [已完结]帮忙看一下这个图 反映的是什么 感激不尽 (0/312) dawnboy 2013-06-11 2013-06-11 13:12:39 by dawnboy
[Gaussian] [已完结][关贴]急！急！急！计算出现错误。请指导 (2/1009) zyr3365754 2013-06-11 2013-06-11 12:45:53 by jliang8190
[其他] [已完结]LEVEL (4/540) yw_fish 2013-06-08 2013-06-11 09:21:35 by yw_fish
[Gaussian] [已完结]大家帮忙看看这个修改意见，谢谢！ (0/322) zyr3365754 2013-06-10 2013-06-10 12:24:20 by zyr3365754
[Gaussian] [已完结]ACS上投稿 (1/360) wangsihang 2013-06-10 2013-06-10 10:25:50 by stalart
[Gaussian] [已完结]请问用gaussianview怎么画纤维素结构 (7/1371) messimc 2013-06-09 2013-06-10 10:22:43 by stalart
[其他] origin导出图片出错 (0/4890) yanrding 2013-06-10 2013-06-10 10:04:09 by yanrding
[Gaussian] [已完结]关于NICS（核独立化学位移）zz值计算的问题 (6/2787) 一首琴歌 2013-06-04 2013-06-10 03:05:08 by 一首琴歌
[Gaussian] [已完结]CCSD(T) 114出错 请帮忙看看 (5/1728) Miracle922 2013-06-09 2013-06-09 21:21:55 by Miracle922
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