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[热点] 拟解决的关键科学问题还要不要写 xps5000 2026-01-19 刚刚
[其他] [已完结]LiF (0/335) 贵在坚持 2011-11-29 2011-11-30 13:39:41 by 贵在坚持
[其他] [已完结]过渡态 (0/360) qujinfeng 2011-11-29 2011-11-30 13:39:03 by qujinfeng
[Gaussian] [已完结]G09中的荧光计算部分的例子，第四部分 (2/533) Illusionist 2011-11-30 2011-11-30 11:44:44 by Illusionist
[其他] [已完结]Minnesota 11 meta-GGA family (5/1230) mscic 2011-11-28 2011-11-30 09:57:01 by yflchx
[Gaussian] [已完结]怎么用gaussian计算不同激发波长下拉曼光谱 (5/1628) iacwj03 2011-06-16 2011-11-29 19:38:47 by 香水百合519
[Gaussian] [已完结]G09计算中断link died (3/1103) ldzh0531 2011-11-28 2011-11-29 11:39:28 by ldzh0531
[ChemOff ] [已完结]能量最低计算结构 (1/768) 梦到内河 2011-11-27 2011-11-28 21:36:33 by 中科院苦行僧
[Gaussian] [已完结]高斯运算出错 (0/777) 会飞的种子 2011-11-28 2011-11-28 19:52:26 by 会飞的种子
[Gaussian] [已完结]新手求助关于G09计算小分子化合物旋光的时间问题 (0/349) furoc 2011-11-28 2011-11-28 19:45:51 by furoc
[量化新手 ] [已完结]分子为什么要有对称性呢? 求高人解除痛苦 (9/1308) northwater 2011-11-22 2011-11-28 17:01:53 by northwater
[Gaussian] [已完结]高斯的溶剂化模型选择？ (2/4962) xiongb123456 2011-11-28 2011-11-28 16:19:05 by iconsdkxq7
[其他] [已完结]0.36V vs Fc+/Fc 相对于真空能级是多少电子伏特 (0/692) jiji851 2011-11-28 2011-11-28 15:21:40 by jiji851
[Gaussian] [已完结]checkpoint file (2/289) dreamyeye 2011-11-22 2011-11-28 15:12:30 by dreamyeye
[Gaussian] [已完结]高斯03软件基础运用（gaussian03） (2/603) cqsg1987512 2011-11-27 2011-11-28 14:23:31 by linzhongaiguo
[Gaussian] [已完结]总是出现错误提示：Error termination in NtrErr: NtrErr Called from FileIO (5/2488) melody_sara 2011-11-24 2011-11-28 12:46:26 by melody_sara
[量化新手 ] [已完结]外行问题 (7/865) 383639931 2011-11-26 2011-11-28 12:29:04 by Jasminer
[量化新手 ] [已完结]请教怎么在高斯中使用b3lyp-d方法 (6/2021) 独唱团 2011-10-14 2011-11-28 10:07:56 by lihb734
[Gaussian] [已完结]G09计算问题 (9/1958) ldzh0531 2011-11-21 2011-11-28 09:54:29 by 雨晨田木
[Gaussian] [已完结]delete (VIP≥65535)(2/36) xiaopengs 2011-11-27 2011-11-27 21:31:10 by hlma_ustc
[Gaussian] [已完结]怪异的虚频 (0/231) 316087021 2011-11-27 2011-11-27 17:11:14 by 316087021
[Gaussian] [已完结]m05-2x方法计算开壳层单态时需要用什么关键词 (0/403) licaiqin 2011-11-24 2011-11-27 10:49:10 by licaiqin
[Gaussian] [已完结]高斯计算mulinkin电荷 (1/1141) hoowenhao 2011-11-25 2011-11-27 10:47:30 by 阿泰斯特
[Gaussian] [已完结]求 gaussview 的linux版 (1/363) lyc2007 2011-11-27 2011-11-27 09:58:09 by ben_ladeng
[量化新手 ] [已完结]想算一个有机物分子的，需要多长时间？ (2/505) 383639931 2011-11-26 2011-11-27 09:07:43 by 汤汤.
[Gaussian] [已完结][关贴]求gaussview5.08 (3/763) wsyfenglang 2011-11-23 2011-11-26 21:43:57 by tudoudigua
[Gaussian] [已完结][关贴]请问高斯计算石墨烯使用哪个机组最合适？ (2/1569) listarstar 2011-11-25 2011-11-26 18:21:29 by listarstar
[量化图形 ] [已完结]请问量化计算后的紫外和荧光输出文件用什么软件使其图形可视化？ (2/590) licy835 2011-11-19 2011-11-26 16:05:02 by licy835
[Gaussian] [已完结]电子数判断 (3/631) 可米kemi 2011-11-22 2011-11-26 14:40:48 by zhongrl898
[Gaussian] [已完结]G09中碘的基组输入问题 (6/2221) ldzh0531 2011-11-24 2011-11-25 23:08:31 by wangth0921
[其他] [已完结]请教：在集群上提交任务后无法开始运行 (4/1078) rainandstar 2011-11-24 2011-11-25 13:43:03 by rainandstar
[量化新手 ] [已完结]分子点群乘法表 (2/2611) hakuna 2011-11-25 2011-11-25 13:23:56 by hakuna
[Gaussian] [已完结]计算过渡态求助 (4/858) liuliuji 2011-11-24 2011-11-25 12:12:08 by ryxiao
[Gaussian] [已完结][关贴]关于BλLYP这个泛函的高斯输入 (1/366) yxk8712 2011-11-23 2011-11-25 10:26:44 by yxk8712
[量化新手 ] [已完结]势能面扫描求助 (1/556) gebitingqin 2011-11-23 2011-11-25 09:59:36 by gebitingqin
[Gaussian] [已完结]算偶极矩和跃迁偶极矩求助！！！ (1/1385) 1010500 2011-11-23 2011-11-25 09:00:04 by 1010500
[Gaussian] [已完结]好心人给传个gaussian03的例子文件夹吧！ (2/397) 虫尾巴 2011-11-24 2011-11-24 23:32:09 by scottfreedom
[Gaussian] [已完结]mpwb1k和mpw1k怎么运行不起来呢？ (1/831) shc123456 2011-11-24 2011-11-24 20:33:12 by gazelle0214
[Gaussian] [已完结]ESP怎么计算呀？ (0/1783) shc123456 2011-11-19 2011-11-24 16:10:16 by shc123456
[Gaussian] [已完结]delete (VIP≥65535)(8/95) xiaopengs 2011-11-22 2011-11-24 13:05:19 by xiaopengs
[Gaussian] [已完结][关贴]激发态优化---能量震荡---9999错误 (1/497) 心经09 2011-09-06 2011-11-24 11:25:21 by 113865787
[Gaussian] [已完结]用两种方法水平分别优化和计算赝势的问题 (5/981) ldzh0531 2011-11-23 2011-11-24 11:14:47 by Jasminer
[Gaussian] [已完结]gaussian 请求翻译 (1/297) chuchu6816 2011-11-24 2011-11-24 10:27:24 by xiongb123456
[NBO/AIM] [已完结]输入文件到301错误 (4/1033) wynli 2011-11-22 2011-11-24 09:40:19 by wynli
[Gaussian] [已完结]优化后苯环多了两个双键，怎么回事 (6/2183) muxiachuixue 2011-11-22 2011-11-24 00:03:28 by muxiachuixue
[Gaussian] [已完结]审稿回复求助 (2/345) huixia2010 2011-11-23 2011-11-23 22:56:47 by beefly
[Gaussian] [已完结]g09中的wb97的开壳层是否是用uwb97xd形式表达？ (1/695) ludeng8710 2011-11-23 2011-11-23 22:53:20 by hlma_ustc
[其他] [已完结]谁会用mercury看两个面的夹角？用四个原子确定的并不合理啊 (0/786) wutongshun 2011-11-23 2011-11-23 20:21:54 by wutongshun
[Gaussian] [已完结]如何人为添加基函数？？？ (0/206) pickle116 2011-11-23 2011-11-23 19:32:10 by pickle116
[ChemOff ] [已完结]Chem3D 中有类似GaussView ~~~~~~clean~~~~~~这个工具的钮吗？ (0/972) xiaowandouer 2011-11-23 2011-11-23 19:31:39 by xiaowandouer
[Gaussian] [已完结]势能面扫描出现错误，求帮助 (3/1192) gebitingqin 2011-11-14 2011-11-23 15:45:28 by gebitingqin
[Gamess/ ] [已完结]GAMESS: ERROR! THERE ARE NOT 5 OR 6 TRANS/ROT MODES (6/1525) fwang2011 2011-11-22 2011-11-23 13:22:52 by fwang2011
[其他] [已完结]轨道分析 (7/1073) convenient 2011-11-22 2011-11-23 10:18:52 by xulisonghai
[Linux应 ] [已完结]ASUS 的Z68主板安装Linux是否有人试过？ (3/656) emc2 2011-11-21 2011-11-23 09:07:27 by emc2
[Gaussian] [已完结]用TS寻找过渡态的角度旋转 (2/490) shc123456 2011-11-22 2011-11-22 21:19:24 by shc123456
[Gaussian] [已完结]求教TD-DFT模拟电子吸收光谱的问题 (3/1365) 风雪江山乱 2011-11-22 2011-11-22 17:04:51 by hlma_ustc
[Gaussian] [已完结]计算电子结构 (1/297) muxiachuixue 2011-11-22 2011-11-22 14:43:24 by muxiachuixue
[Gaussian] [已完结]我的输入文件 一开始就出现错误 怎么办呢、。。。。。 (6/1166) wynli 2011-11-21 2011-11-22 09:39:43 by wynli
[Gaussian] [已完结]用gaussian跑完过渡态，得到的IRC图像第一个点和过渡态的能量相等，而且找了5个过渡态 (1/456) ilovesjb2000 2011-10-21 2011-11-21 16:49:16 by emmaxue
[量化图形 ] [已完结]求助GV输出 (5/596) minifish 2011-08-15 2011-11-21 16:05:37 by hsqlxsz
[Gaussian] [已完结]redhat linux下Gaussian安装问题--无法更改bashrc    ( 1 2 ) (14/1851) jianqin 2011-07-11 2011-11-21 15:00:42 by byin
[Gaussian] [已完结]分子对称性的选择问题 (4/1608) zhugezilong 2011-11-18 2011-11-21 13:49:37 by zhugezilong
[NBO/AIM] [已完结]【求助】NBO的Warning！！！ (3/1077) 慢三儿 2011-10-27 2011-11-21 10:50:24 by 慢三儿
[量化图形 ] [已完结]金刚石图形 (1/429) yjr 2011-09-05 2011-11-21 10:18:35 by emmaxue
[Gaussian] [已完结]gaussian求激发能的问题？？    ( 1 2 3 ) (22/1662) ilxmc 2011-11-17 2011-11-21 09:32:49 by ilxmc
[Gaussian] [已完结]求高手帮忙解释一下是什么错误 (3/1067) jwell 2011-11-20 2011-11-21 08:59:50 by jwell
[Gaussian] [已完结]DFT是如何计算溶液的介电常数啊~~或者至少是偶极矩 (1/1167) plafalines 2011-11-16 2011-11-20 15:47:54 by zi_cathy
[Gaussian] [已完结]一个GAUSSIAN简单问题，但我太鹾求助    ( 1 2 ) (11/1822) usoado 2011-11-15 2011-11-20 11:48:08 by abdoman
[Gaussian] [已完结]关于restart，geom=check，guess=read命令使用的问题 (8/5040) alick_cxj 2011-11-17 2011-11-20 09:35:25 by alick_cxj
[其他] [已完结][关贴]关于一个英文缩写的翻译！ (评阅-4) (4/1144) luweiqing 2011-11-18 2011-11-19 22:20:21 by luweiqing
[Gaussian] [已完结]CCSD怎样计算 (1/755) hxtlc 2011-11-19 2011-11-19 17:54:06 by thegrimreaper
[Gaussian] [已完结]重叠布居数 (7/1494) wyhzj1987 2011-11-17 2011-11-19 11:34:38 by wyhzj1987
[Gaussian] [已完结]ONIOM(HF/3-21G:UFF)优化报错 (0/722) thanks523 2011-11-10 2011-11-19 10:32:30 by thanks523
[Gaussian] [已完结][关贴]关于stable测试 (0/296) luyating2005 2011-11-10 2011-11-19 10:31:57 by luyating2005
[Gaussian] [已完结]关于吸收光谱不收敛的问题 (0/332) graceguoying 2011-11-08 2011-11-19 10:31:30 by graceguoying
[Gaussian] [已完结]gaussian能量扫描遇到的问题 (0/217) liuliuji 2011-11-16 2011-11-19 10:31:06 by liuliuji
[Gaussian] [已完结]gaussian求激发能的问题？？ (0/251) ilxmc 2011-11-17 2011-11-19 10:30:13 by ilxmc
[ADF/Dal ] [已完结][关贴]ADF溶剂中能量分解 (0/370) 不喜欢豆芽 2011-11-17 2011-11-19 10:29:50 by 不喜欢豆芽
[Gaussian] [已完结]如何设置离子 (0/1115) nwx_ky 2011-11-16 2011-11-19 10:28:56 by nwx_ky
[其他] [已完结]金属半导体薄膜，界面处，金属原子与半导体原子之间怎么结合的？ (1/348) realwz 2011-11-12 2011-11-19 10:27:56 by realwz
[Gaussian] [已完结]TD问题，求帮助！ (0/172) tudoudigua 2011-11-19 2011-11-19 10:19:15 by tudoudigua
[Gaussian] [已完结]Gaussian在计算化学中的应用 (1/518) 南夕林 2011-11-18 2011-11-19 10:19:15 by zhou2009
[Gaussian] [已完结]离子液体优化问题 (2/652) ww1987 2011-08-14 2011-11-19 03:52:37 by chenjiake
[Gaussian] [已完结]谁能教我算一个简单离子液体的偶极矩？ (0/329) chenjiake 2011-11-19 2011-11-19 02:11:31 by chenjiake
[Turbomo ] [已完结]Turbomole分子动力学模拟 (0/520) xjiao 2011-11-18 2011-11-18 22:45:57 by xjiao
[Gaussian] [已完结]DFT理论方法的选择及修改 (3/1875) ldzh0531 2011-11-17 2011-11-18 15:52:42 by 小红豆
[Gamess/ ] [已完结]问个新手问题 gaussian计算后怎么看LUMO 和HOMO的能量 (1/1154) luojin7653 2011-11-18 2011-11-18 14:30:25 by hlma_ustc
[其他] [已完结][关贴]求一篇1970年Can. J. Phys上的文献 (2/277) xmdxn 2011-11-17 2011-11-18 12:56:15 by xmdxn
[Gaussian] [已完结]GAUSSIAN算频率出错，各位指点一下，谢谢了 (6/1217) 六块石头 2011-11-06 2011-11-18 11:23:56 by alick_cxj
[量化新手 ] [已完结]怎么用moleke画分子轨道图 (4/1634) 我是丫头 2011-11-17 2011-11-18 09:35:09 by zhou2009
[Gaussian] [已完结]求助各位科研高手，DZP基组输入时怎么写啊 (2/466) huosuhong 2011-11-04 2011-11-17 22:32:15 by gkf高
[量化新手 ] [已完结]stable测试的问题 (1/334) ldzh0531 2011-11-17 2011-11-17 20:19:10 by wushidi
[Gaussian] [已完结]RB3LYP和B3LYP有何区别    ( 1 2 ) (11/4115) dami251 2011-10-31 2011-11-17 19:00:52 by dami251
[Gaussian] [已完结]金属配合物的输入文件应该怎么写 (2/263) wynli 2011-11-17 2011-11-17 18:35:26 by wynli
[Gaussian] [已完结]关于高斯激发能计算的一个基本问题，菜鸟求助 (2/479) hongjianga 2011-11-17 2011-11-17 16:49:27 by ilxmc
[Gaussian] [已完结]扩散控制的反应，研究本征动力学有什么意义？ (3/1376) 虫尾巴 2011-11-11 2011-11-17 14:22:29 by zt_chem
[Gaussian] [已完结]求助：吡啶基团上N原子电负性的表征 (2/545) xiaogang06 2011-11-17 2011-11-17 11:36:58 by xubaiyuan
[Gaussian] [已完结]我用gaussian计算irc之后，用gaussview查看了计算之后的过渡态图形 (2/1429) a-b-c 2011-06-21 2011-11-17 10:20:43 by emmaxue
[Gaussian] [已完结]计算时构型转变，求解决方法 (1/348) LinaInverse 2011-11-17 2011-11-17 10:16:56 by fatpig8832
[Molpro/ ] [已完结]MOLPRO优化计算为什么如此神奇？急啊！ (8/2865) 左边8399 2011-11-15 2011-11-17 10:11:07 by fatpig8832
[Gaussian] [已完结]Gaussian优化时固定键长的问题 (4/1417) liuliuji 2011-11-14 2011-11-17 08:45:56 by liuliuji
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