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[热点] 计算机、0854电子信息（085401-058412）调剂 b90tbv 2026-01-17 刚刚
[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 (0/455) 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？ (0/664) xzz1007 2013-06-17 2013-06-22 08:21:34 by xzz1007
[Gaussian] [已完结]qst3过渡态计算错误 (0/571) methane1 2013-06-15 2013-06-22 08:21:12 by methane1
[Gaussian] [已完结]高斯求助 (0/448) 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 (0/493) 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!!! (1/2467) dantor321 2013-06-21 2013-06-21 22:19:10 by yanrding
[Gaussian] [已完结]正逆反应的过渡态 (2/661) zhoulm338 2013-06-20 2013-06-21 22:00:31 by yanrding
[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 (6/4480) 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？ (5/2789) 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 (1/824) 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 (1/328) yeliya201 2013-06-19 2013-06-20 17:06:34 by chenys
[HyperCh ] [已完结]NWchem编译出错 (6/1918) yangfan0818 2013-03-26 2013-06-20 14:03:55 by 随风奔驰1018
[Gaussian] [已完结]Gaussian加电场SCF不收敛 (9/2048) 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？ (7/2089) 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 (8/2266) 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 (1/1696) wbn 2013-06-18 2013-06-19 22:55:59 by wbn
[其他] [已完结]bonding 与bond的区别 (1/3745) 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。 (4/1532) turky1984 2013-06-17 2013-06-19 21:31:30 by turky1984
[Gaussian] [已完结]MP2 还是CCSD(T)，B3LYP？ (4/2324) 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 (2/319) brilliant 2013-06-19 2013-06-19 19:30:29 by brilliant
[Gaussian] [已完结]Gaussian算Ga原子 (4/568) wangsihang 2013-06-16 2013-06-19 14:03:43 by maxwell妖
[Gaussian] [已完结]求CL-20的Gaussian的结构输入文件 (6/583) 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 (6/1155) 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? (2/677) jiephoebe 2013-06-18 2013-06-19 10:30:32 by jiephoebe
[Gaussian] [已完结]错误修改 (3/920) 陌上小筑 2013-06-03 2013-06-18 17:00:17 by marson
[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。 (9/1417) 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 (3/2632) iodine890404 2013-06-03 2013-06-17 22:50:57 by gkf高
[Gaussian] [已完结]R----TS1-----P-----TS2-------P2 (4/1309) wangsihang 2013-06-15 2013-06-17 20:11:04 by wangsihang
[Gaussian] [已完结]反应机理 (1/330) 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 (4/1202) ljxzhq88 2013-06-17 2013-06-17 19:55:29 by sobereva
[NBO/AIM] [已完结]过渡金属络合物 (4/864) 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 (4/1674) 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 (3/1067) 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 ) (10/2416) klaus1987 2013-06-13 2013-06-17 16:03:41 by klaus1987
[其他] [已完结]ELF (3/1049) 768805354 2013-06-17 2013-06-17 15:54:13 by sobereva
[Molpro/ ] [已完结]关于一个态耦合分裂后的间隙 (2/476) 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 (1/315) 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）～～ (5/811) z5476t4508 2011-11-30 2013-06-17 09:40:28 by hairan
[Gaussian] [已完结]高斯TD算紫外，总是终止怎么回事？ (2/467) celine蔡 2013-06-15 2013-06-16 18:32:07 by celine蔡
[Gaussian] [已完结]906错误求助！！ (7/1202) 小窗夜梦 2013-06-15 2013-06-16 10:03:41 by 小窗夜梦
[Molpro/ ] [已完结]原子能级 (3/829) 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 (7/1224) haixia689 2013-05-30 2013-06-15 11:20:13 by haixia689
[Gaussian] [已完结]过渡态 输入 (9/863) 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 (3/1326) lysincerely 2013-06-13 2013-06-15 09:27:37 by lysincerely
[Gaussian] [已完结]gaussview5.8 (1/460) 768805354 2013-06-14 2013-06-14 19:11:32 by beefly
[Gaussian] [已完结]高斯计算Link703报错 (9/2241) 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 (9/2128) 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！！ (0/713) 小麦mavis 2013-06-13 2013-06-13 16:13:29 by 小麦mavis
[Gaussian] [已完结]关于紫外计算结果分析 (4/714) celine蔡 2013-06-10 2013-06-13 11:44:05 by celine蔡
[Gaussian] [已完结]求助 (1/320) 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 (2/1405) 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% (5/1085) cfk580713 2012-11-10 2013-06-12 16:25:43 by 左边_在左边
[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 (4/2325) gl行云流水 2013-05-02 2013-06-12 12:11:35 by 2009020646
[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 (0/309) 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 (2/1005) zyr3365754 2013-06-11 2013-06-11 12:45:53 by jliang8190
[其他] [已完结]LEVEL (4/534) 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 (1/357) 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 (7/1358) messimc 2013-06-09 2013-06-10 10:22:43 by stalart
[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 (5/1719) Miracle922 2013-06-09 2013-06-09 21:21:55 by Miracle922
[ChemOff ] [已完结]能级分布图的刻度问题 (3/1066) zhoulm338 2013-06-09 2013-06-09 10:12:42 by stalart
[其他] [已完结]多巴胺分子 (2/922) 729267452lgl 2013-06-09 2013-06-09 09:33:13 by stalart
[量化新手 ] [已完结][关贴]能隙 HOMU-LUMO 的物理意义是什么？ 急急急 (4/1282) Horizon_tao 2013-06-05 2013-06-09 01:06:48 by 大猩猩
[Gaussian] [已完结][关贴]高斯计算求助 (4/618) anmin0127 2013-06-08 2013-06-08 20:33:21 by anmin0127
[Gaussian] [已完结][关贴]高斯服务器求助 (0/467) anmin0127 2013-06-08 2013-06-08 19:05:55 by anmin0127
[其他] [已完结]对硝基苯酚的分子动力学直径是多少？ (0/1232) yq890502 2013-06-08 2013-06-08 14:20:21 by yq890502
[Gaussian] [已完结][关贴]高斯学习求助 (2/394) 大雪微蓝 2013-06-06 2013-06-08 13:58:44 by 大雪微蓝
[Gaussian] [已完结]请问只装gaussview不装gaussian的话，有些功能不能用吗 (1/490) 学员bdjMK0 2013-06-07 2013-06-08 09:25:40 by klaus1987
[Gaussian] [已完结]International Journal of Quantum Chemistry 投稿问题 (3/1791) vikkihe 2013-06-07 2013-06-08 08:06:03 by stalart
[Gaussian] [已完结]高斯求助（急急急） (5/662) liushuang16 2013-06-06 2013-06-08 08:01:27 by liushuang16
[Gaussian] [已完结]MP2和CCSD(T)计算出错 (1/565) Miracle922 2013-06-07 2013-06-07 16:30:09 by marson
[NBO/AIM] [已完结]aim是什么格式的文件？怎么产生的？ (2/1581) 小窗夜梦 2013-06-03 2013-06-07 14:25:42 by lmzhao
[Gaussian] [已完结][关贴]CPCM溶液模型怎么修改参数，输入文件怎么编写？ (4/547) wzc2007.co 2013-06-04 2013-06-07 12:03:32 by wzc2007.co
[Gaussian] [已完结]DFT出错 (3/503) 邵将洋 2013-05-29 2013-06-07 08:14:30 by stalart
[Gaussian] [已完结]如何修改gaussview中单双键距离的规定 (6/1486) wufengseu 2013-06-04 2013-06-06 18:46:06 by wufengseu
[Gaussian] [已完结]寻找过渡态，走IRC产物方向与反应物方向相反,如何寻找正确的过渡态？    ( 1 2 ) (11/3261) lingao 2013-05-25 2013-06-06 16:00:55 by wunan1989
[Gaussian] [已完结]Gaussian新手求助，关于过渡态，急！急！急！急！ (8/834) 三寨叶子 2013-06-03 2013-06-06 10:32:26 by 三寨叶子
[量化新手 ] [已完结]小基组和大基组 以及平均结构的英语要怎么说呀？麻烦了 (1/388) love18011 2013-06-05 2013-06-06 06:57:08 by 121099
[Gaussian] [已完结][关贴]混合基组计算求助 (2/657) anmin0127 2013-06-05 2013-06-06 01:34:38 by anmin0127
[Gaussian] [已完结]最低能量构象选择 (3/1001) fzliyang 2013-06-05 2013-06-06 00:05:44 by fzliyang
[Gaussian] [已完结][关贴]自定义基组，溶剂化报错 (1/834) zhangji3013 2013-06-05 2013-06-05 15:11:37 by zhangji3013
[Gaussian] [已完结]求助Gaussian09问题 (2/450) lingzg2007 2013-06-04 2013-06-05 14:56:30 by lingzg2007
[Gaussian] [已完结]Hirshfeld charge analysis 用高斯03计算的关键词怎么写？ (0/1421) zxpersist 2013-06-05 2013-06-05 11:33:29 by zxpersist
[Gaussian] [已完结]求助：关于chem3d调用gaussian09 (4/3108) skeeterhuang 2013-06-04 2013-06-05 10:56:11 by skeeterhuang
[Gaussian] [已完结]高斯错误 (0/441) 李晓绒 2013-06-05 2013-06-05 09:18:04 by 李晓绒
[Gaussian] [已完结]为什么一个简单的锂的正离子用guass03的Mp2方法就内存不足    ( 1 2 ) (11/2202) 768805354 2013-05-30 2013-06-05 08:29:16 by hairan
[Gaussian] [已完结]关于PCM的计算 (1/1651) kathy2008 2013-06-04 2013-06-04 23:41:14 by stalart
[Gaussian] [已完结]反应机理中研究形成和断裂的键有什么意义 (5/562) weilikang 2013-06-04 2013-06-04 23:33:14 by stalart
[量化新手 ] [已完结]如何计算单点能和零点能 (5/3983) ningmeng12 2013-01-09 2013-06-04 17:13:33 by qiaodan1029
[ADF/Dal ] [已完结]ADF的态密度问题 (0/399) 轩辕重出江湖 2013-06-04 2013-06-04 10:52:47 by 轩辕重出江湖
[Gaussian] [已完结]计算 (0/207) 李晓绒 2013-06-04 2013-06-04 09:44:46 by 李晓绒
[Gaussian] [已完结]高斯计算过渡态结果的虚频问题 (6/2843) peakwang 2013-05-28 2013-06-04 08:45:18 by dai_shen844
[Gaussian] [已完结]M06－02居然比B3LYP低估能垒？    ( 1 2 ) (12/1064) ryxiao 2013-05-30 2013-06-04 08:21:17 by schalke
[Gaussian] [已完结]gaussian计算对化合物结构进行优化 (2/539) 依一YY 2013-06-01 2013-06-03 18:30:38 by lltyy
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