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[热点] 青年基金C终止 cstle 2026-01-26 刚刚
[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 (1/500) 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 (5/984) ldzh0531 2011-11-23 2011-11-24 11:14:47 by Jasminer
[Gaussian] [已完结]gaussian 请求翻译 (1/300) chuchu6816 2011-11-24 2011-11-24 10:27:24 by xiongb123456
[版务] [关贴]【其他】发放2010年10月的专家与版主的奖励    ( 1 2 ) (11/753) yjcmwgk 2010-11-14 2011-11-24 10:09:17 by gmy1990
[NBO/AIM] [已完结]输入文件到301错误 (4/1042) wynli 2011-11-22 2011-11-24 09:40:19 by wynli
[Gaussian] 过来看看吧 (10/692) chiweijie 2011-11-21 2011-11-24 09:00:42 by tudoudigua
[Gaussian] [已完结]优化后苯环多了两个双键，怎么回事 (6/2203) muxiachuixue 2011-11-22 2011-11-24 00:03:28 by muxiachuixue
[Gaussian] [已完结]审稿回复求助 (2/346) 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？ (1/699) 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 (0/788) 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？？？ (0/208) 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？ (0/977) 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 (3/1208) 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 (6/1529) fwang2011 2011-11-22 2011-11-23 13:22:52 by fwang2011
[Turbomo ] 【求助】Turbomole做TDDFT (9/1934) domilar 2010-06-25 2011-11-23 10:58:18 by pwzhou
[其他] [已完结]轨道分析 (7/1075) 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？ (3/658) 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 (2/494) shc123456 2011-11-22 2011-11-22 21:19:24 by shc123456
[量化图形 ] 我的电脑配置能否做量化计算？ (4/1162) yinguojie 2011-11-21 2011-11-22 21:10:02 by baozi_zZ
[Gaussian] 【求助】b3lyp和bp8 (3/610) yan824 2011-01-28 2011-11-22 18:24:51 by yan824
[Gaussian] [已完结]求教TD-DFT模拟电子吸收光谱的问题 (3/1373) 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 (1/300) 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、。。。。。 (6/1195) wynli 2011-11-21 2011-11-22 09:39:43 by wynli
[Gaussian] gaussian计算激发态是能曲线CIS和TDDFT方法区别？ (1/965) ilxmc 2011-11-19 2011-11-21 21:49:06 by 飘逸110
[Gaussian] 求助 磷光铱配合物中的磷光量子效率评估 (1/434) fegnzaixie 2011-11-04 2011-11-21 20:10:41 by chemlh
[其他] jpc 的 AIM 专刊 (评阅+3) (9/1266) tiechong 2011-11-17 2011-11-21 16:56:02 by 砚心
[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 (1/461) ilovesjb2000 2011-10-21 2011-11-21 16:49:16 by emmaxue
[量化图形 ] [已完结]求助GV输出 (5/608) minifish 2011-08-15 2011-11-21 16:05:37 by hsqlxsz
[Gaussian] 【求助】高斯计算出错了 (9/1974) zhaohuxian 2008-04-23 2011-11-21 15:03:07 by sakuralin
[Gaussian] [已完结]redhat linux下Gaussian安装问题--无法更改bashrc    ( 1 2 ) (14/1867) 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 (4/1613) zhugezilong 2011-11-18 2011-11-21 13:49:37 by zhugezilong
[NBO/AIM] [已完结]【求助】NBO的Warning！！！ (3/1080) 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 (1/437) yjr 2011-09-05 2011-11-21 10:18:35 by emmaxue
[Gaussian] 【求助】log文件和fchk文件不一致 (4/1233) dreamyeye 2010-06-22 2011-11-21 10:05:42 by chenjiake
[Gaussian] [已完结]gaussian求激发能的问题？？    ( 1 2 3 ) (22/1713) 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 (3/1081) 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 (1/1170) 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 ) (11/1826) 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 (8/5087) 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) (4/1152) luweiqing 2011-11-18 2011-11-19 22:20:21 by luweiqing
[Gaussian] [已完结]CCSD怎样计算 (1/758) hxtlc 2011-11-19 2011-11-19 17:54:06 by thegrimreaper
[Gaussian] [已完结]重叠布居数 (7/1503) 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 (0/724) thanks523 2011-11-10 2011-11-19 10:32:30 by thanks523
[Gaussian] [已完结][关贴]关于stable测试 (0/299) 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 (0/333) 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 (0/219) 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 (0/1119) 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？ (1/351) realwz 2011-11-12 2011-11-19 10:27:56 by realwz
[Gaussian] [已完结]TD问题，求帮助！ (0/174) 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 (1/522) 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 (2/656) 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？ (0/331) 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
[其他] 大家评一评这款服务器怎么样 (3/767) wuhaigang 2011-11-16 2011-11-18 18:50:58 by lee-town
[Gaussian] [已完结]DFT理论方法的选择及修改 (3/1880) 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 (2/281) 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 (6/1236) 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 (4/1653) 我是丫头 2011-11-17 2011-11-18 09:35:09 by zhou2009
[NBO/AIM] Gaussian里NBO里的Choose关键词 (4/1397) tiechong 2011-08-11 2011-11-18 09:14:05 by emmaxue
[Gaussian] [已完结]求助各位科研高手，DZP基组输入时怎么写啊 (2/470) 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 ) (11/4150) 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 (2/265) 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 (2/483) 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？ (3/1388) 虫尾巴 2011-11-11 2011-11-17 14:22:29 by zt_chem
[其他] 求DFT的 long-range dispersion functional review (3/426) yongleli 2011-11-10 2011-11-17 12:17:29 by yongleli
[Gaussian] [已完结]求助：吡啶基团上N原子电负性的表征 (2/549) 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 (2/1433) 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 (1/352) 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！ (8/2872) 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 (4/1427) liuliuji 2011-11-14 2011-11-17 08:45:56 by liuliuji
[Gaussian] [已完结]TS没有收敛 (2/233) ryxiao 2011-11-14 2011-11-17 03:53:48 by ryxiao
[Gaussian] [已完结]请教双基离子zwitterion的优化方法 (2/382) 独唱团 2011-11-16 2011-11-16 19:54:23 by momo320
[Gaussian] [已完结]求比B3LYP计算能量好的方法 (8/1564) hxtlc 2011-11-16 2011-11-16 19:49:44 by momo320
[Gaussian] [已完结]求助：金属茂类化合物的输入文件 (1/211) xiaogang06 2011-11-09 2011-11-16 17:38:47 by 雨晨田木
[量化新手 ] [已完结]qst3寻找过渡态的问题 (1/448) ldzh0531 2011-11-16 2011-11-16 17:26:37 by 雨晨田木
[Gaussian] [已完结]101报错 (1/478) 幽田双净 2011-11-16 2011-11-16 16:20:09 by hlma_ustc
[Gaussian] [已完结]大家来帮忙看看，这样的图是用什么软件画的？ (2/376) syntheovo 2011-11-11 2011-11-16 15:41:19 by yjcmwgk
[Gaussian] [已完结]优化最后没有结构 是为什么呢    ( 1 2 ) (11/746) wynli 2011-11-16 2011-11-16 15:17:12 by xiongb123456
[Gaussian] [已完结]优化 错误202 (2/354) wynli 2011-11-15 2011-11-16 15:04:15 by wynli
[Gaussian] [已完结]怎样给Pd加弥散函数，我用的是Lanl2dz基组，参数怎样设置呢？ (1/1365) wenxianliu 2011-11-09 2011-11-16 12:49:42 by zhficcas
[Gaussian] [已完结][关贴]求助：关于过渡态虚频的问题。急，急，急 (2/533) jin151 2011-11-16 2011-11-16 12:19:51 by nilanle
[Gaussian] [已完结]有谁用过DZP这个基组 我用G03一开始就错 (8/1307) wynli 2011-11-15 2011-11-16 10:14:37 by wynli
[Gaussian] 如何分析Gaussian结果中的电子相关性作用 (4/820) 1319966104 2011-11-14 2011-11-16 10:07:40 by Miracle922
[其他] 感谢beefly的帮助！特散金币100！    ( 1 2 3 ) (107/2570) 飘逸313 2011-11-14 2011-11-16 08:13:03 by codyliu
[HyperCh ] NWwchem内存使用问题 (3/965) nwwolfchj 2011-11-13 2011-11-15 22:57:08 by nwwolfchj
[版务] 量子化学版规链接 (0/221) cenwanglai 2011-11-15 2011-11-15 21:27:34 by cenwanglai
[Gaussian] [已完结]怎么用gaussian计算跃迁偶极矩？ (3/1847) ilxmc 2011-11-14 2011-11-15 19:24:35 by ilxmc
[量化新手 ] 【求助】高斯09 PCM指定pyridine溶剂的设定 (9/1619) CKX 2010-04-13 2011-11-15 18:27:19 by dumbgirl
[Gaussian] [已完结]求助T1 Diag 的问题 (1/591) xtc5422 2011-11-13 2011-11-15 15:23:56 by kuangnepik
[Gaussian] [已完结]赝势基组的问题 (0/794) wyhzj1987 2011-11-10 2011-11-15 14:45:38 by wyhzj1987
[Gaussian] [已完结]谁能推荐一篇b3lyp相对mp2高估结合能的文章 (0/297) liuzhengjun0427 2011-11-15 2011-11-15 14:42:37 by liuzhengjun0427
[Gaussian] [已完结]求教AMSOLRATE 和MN-GSM的使用 (0/325) shc123456 2011-11-15 2011-11-15 14:42:09 by shc123456
[Gaussian] [已完结]Z-坐标 变量定量设置问题 (0/206) slay3 2011-10-21 2011-11-15 14:40:31 by slay3
[其他] [已完结][关贴]这种图怎么做（Free energy surfaces） (1/560) daiyulan85 2011-11-15 2011-11-15 13:26:11 by sobereva
[Gaussian] [已完结]请问 能否在溶剂中只算过渡态单点能的情况下 把虚频消掉？    ( 1 2 ) (12/1945) ludeng8710 2011-11-13 2011-11-15 10:46:44 by ludeng8710
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