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[热点] 申博求助 Katrinae 2026-10-28 刚刚
[Gaussian] 光谱计算中的交换轨道问题 (1/552) sujialing 2013-05-22 2013-06-25 11:47:12 by lixiaona158
[文章故事] [已完结]ＣＴＣ是SCI收录的吗，投稿怎么样？    ( 1 2 ) (13/2338) juan_chong 2013-06-21 2013-06-25 10:49:19 by juan_chong
[Molpro/ ] [已完结]硬盘不足问题 (2/686) mjjwhs 2013-06-11 2013-06-25 09:46:04 by mjjwhs
[Gaussian] [已完结]求助如何研究团簇稳定性 (3/716) 0502114073 2013-06-06 2013-06-25 09:17:01 by t13340033021
[Gaussian] [已完结]【请教】HF和Becke交换势物理意义的区别 (0/390) forestwolf9291 2013-06-25 2013-06-25 08:09:01 by forestwolf9291
[量化图形 ] 【讨论】origin的版权问题    ( 1 2 ) (12/2615) piaoma 2010-10-06 2013-06-25 06:09:41 by oooga
[Gaussian] [已完结]过渡态 (0/333) 568286346 2013-06-24 2013-06-24 22:05:32 by 568286346
[Linux应 ] [已完结]不能读genecp (5/1528) xjyuefan 2013-06-21 2013-06-24 21:00:09 by xjyuefan
[NBO/AIM] [已完结]NBO分析 (3/1213) lmingshu 2013-04-18 2013-06-24 16:49:17 by brover
[文章故事] [已完结]量子计算化学 (1/895) hongruli1972 2013-06-24 2013-06-24 15:09:34 by klaus1987
[Gaussian] [已完结]反应机理 (1/447) weilikang 2013-06-24 2013-06-24 14:48:12 by stalart
[ChemOff ] 【求助】用chemoffice怎样画晶胞图 (5/3006) 曼联无敌 2010-04-18 2013-06-24 12:07:00 by fengleodi
[量化图形 ] [已完结]求gaussview软件[linux版本的]，发我邮箱，谢谢！给50金币 (2/1018) zkz124535 2013-05-15 2013-06-24 09:18:19 by ft081301117
[Gaussian] [已完结][关贴]收敛问题 (3/742) huilaoshu999 2013-06-24 2013-06-24 08:58:57 by huilaoshu999
[Molpro/ ] [已完结]关于Molpro软件下载的问题 (2/1741) 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 (1/1926) 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？ (0/242) 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 (0/459) 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 ) (11/3397) wuyan1912 2013-05-21 2013-06-23 10:54:04 by 568286346
[Gaussian] [已完结]求教一个问题 (1/432) 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 (4/1078) 119243775 2013-06-21 2013-06-23 08:51:41 by pyh4024
[Linux应 ] ubuntu要逆天？    ( 1 2 ) (11/2279) 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 (7/1596) 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 (26/2588) 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 (1/378) 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 (3/808) swfctheochem 2013-06-19 2013-06-22 11:11:14 by kris4691
[Molpro/ ] [已完结]赝势基组ECPnDF的定义 (0/1118) 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？ (0/659) 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？ (0/677) B612 2013-06-18 2013-06-22 09:26:14 by B612
[量化图形 ] [已完结]Chem3D画离子 (0/3502) 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 (0/693) 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？ (0/654) 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 (0/543) 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？ (0/755) xzz1007 2013-06-17 2013-06-22 08:21:34 by xzz1007
[Gaussian] [已完结]qst3过渡态计算错误 (0/644) methane1 2013-06-15 2013-06-22 08:21:12 by methane1
[Gaussian] [已完结]高斯求助 (0/516) 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 (0/552) 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!!! (1/2610) dantor321 2013-06-21 2013-06-21 22:19:10 by yanrding
[Gaussian] [已完结]正逆反应的过渡态 (2/761) zhoulm338 2013-06-20 2013-06-21 22:00:31 by yanrding
[Gaussian] 内部坐标出问题    ( 1 2 ) (10/1837) luckone2013 2013-05-26 2013-06-21 16:04:38 by oyljw
[Gaussian] [已完结]急急!!!!偶极矩问题 (3/1307) 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 (6/4921) 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？ (5/3286) 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 (1/934) 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 (1/406) yeliya201 2013-06-19 2013-06-20 17:06:34 by chenys
[HyperCh ] [已完结]NWchem编译出错 (6/2449) yangfan0818 2013-03-26 2013-06-20 14:03:55 by 随风奔驰1018
[Linux应 ] linux Gaussian 09 求帮助 (3/1529) rulei8 2013-04-25 2013-06-20 14:00:35 by xjyuefan
[Gaussian] [已完结]Gaussian加电场SCF不收敛 (9/2441) 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？ (7/2713) 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 (8/2808) 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 (1/1869) wbn 2013-06-18 2013-06-19 22:55:59 by wbn
[其他] [已完结]bonding 与bond的区别 (1/3889) 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。 (4/1832) turky1984 2013-06-17 2013-06-19 21:31:30 by turky1984
[Gaussian] [已完结]MP2 还是CCSD(T)，B3LYP？ (4/2670) 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 (2/448) brilliant 2013-06-19 2013-06-19 19:30:29 by brilliant
[Gaussian] [已完结]Gaussian算Ga原子 (4/777) wangsihang 2013-06-16 2013-06-19 14:03:43 by maxwell妖
[Gaussian] 哈勃循环和盖斯定律 (2/995) 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 (6/771) 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 (6/1389) 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? (2/823) 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 (4/1449) 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 (6/1274) gongyiweimu 2012-07-10 2013-06-18 17:29:06 by xuxiuhong2002
[Gaussian] [已完结]错误修改 (3/1134) 陌上小筑 2013-06-03 2013-06-18 17:00:17 by marson
[Gaussian] d轨道对应的数值 (4/2174) 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。 (9/1770) 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 (3/2935) iodine890404 2013-06-03 2013-06-17 22:50:57 by gkf高
[Gaussian] [已完结]R----TS1-----P-----TS2-------P2 (4/1651) wangsihang 2013-06-15 2013-06-17 20:11:04 by wangsihang
[Gaussian] [已完结]反应机理 (1/405) 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 (4/1442) ljxzhq88 2013-06-17 2013-06-17 19:55:29 by sobereva
[NBO/AIM] [已完结]过渡金属络合物 (4/1114) 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 (4/2096) 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 (3/1435) 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 ) (10/3231) klaus1987 2013-06-13 2013-06-17 16:03:41 by klaus1987
[其他] [已完结]ELF (3/1213) 768805354 2013-06-17 2013-06-17 15:54:13 by sobereva
[其他] 学不会量化啊 (8/1436) 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 (2/598) 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 (1/400) 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）～～ (5/1090) 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 (9/5096) 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？ (2/590) celine蔡 2013-06-15 2013-06-16 18:32:07 by celine蔡
[Molpro/ ] Molpro 讲习班 2012年第一期 (3/1900) lyntea 2012-05-15 2013-06-16 16:10:13 by lee-town
[量化新手 ] 能量算符 (3/1326) qiaoyiming 2013-06-12 2013-06-16 10:48:44 by 大叔@you
[Gaussian] [已完结]906错误求助！！ (7/1501) 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 (7/1307) zyr3365754 2013-06-15 2013-06-15 21:21:46 by yuscale
[Molpro/ ] [已完结]原子能级 (3/983) 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 (1/4511) 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 (7/1481) haixia689 2013-05-30 2013-06-15 11:20:13 by haixia689
[Gaussian] [已完结]过渡态 输入 (9/1141) 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 (3/1735) 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？ (28/2136) shengxiang 2013-06-11 2013-06-15 09:05:05 by 假大空
[Gaussian] [已完结]gaussview5.8 (1/556) 768805354 2013-06-14 2013-06-14 19:11:32 by beefly
[Gaussian] [已完结]高斯计算Link703报错 (9/2736) 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 (9/2673) 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！！ (0/779) 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 (5/5073) 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？？ (22/2298) 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 (4/863) celine蔡 2013-06-10 2013-06-13 11:44:05 by celine蔡
[Gaussian] [已完结]求助 (1/471) 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 (2/1606) 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 (5/824) luckone2013 2013-06-11 2013-06-12 23:09:48 by luckone2013
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