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[热点] 康复大学泰山学者周祺惠团队招收博士研究生 北斗星空cxh 2025-12-06 刚刚
[Gaussian] [已完结]扫描势能面 (2/590) ZHOUQIAOQIAO 2015-12-21 2016-05-06 16:46:54 by 挚爱紫金
[ADF/Dal ] [已完结]ADF Jobs run 后没反应 (1/914) 沉默言慧 2014-11-21 2016-05-06 12:30:05 by 三价铁离子
[其他] [已完结]basin hopping (2/489) moonlight00 2014-05-14 2016-05-06 07:21:34 by chenxin1992
[量化新手 ] [已完结]求急 (0/242) 遥学远 2016-05-05 2016-05-05 13:29:35 by 遥学远
[ADF/Dal ] [已完结]用ADF算载流子迁移率时,算三个分子摆成的多聚体时报错 (3/912) 孟广昊 2016-03-29 2016-05-04 13:22:20 by levyleo
[Gaussian] [已完结]各位高手求救啊。gauss计算键解离能的问题 (4/1556) 623536114 2015-12-06 2016-05-04 13:07:27 by shiqiulang
[Gaussian] [已完结]谁知道在超算中心上怎么把chk文件转变为fchk文件,每次formchk说没这个命令 (6/2894) 学员f8qsBw 2016-05-02 2016-05-03 21:01:06 by 粽萌萌_
[Multiwfn] [已完结]电荷密度 (7/2640) 6309155 2016-05-03 2016-05-03 15:12:51 by beefly
[Gaussian] [已完结]过渡态IRC都正常,但IRC产物的最后一点优化却与预想的产物不同,求解? (2/928) luckyyjjun 2015-06-17 2016-05-03 14:41:52 by dandan小布袋
[Gaussian] [已完结]基元反应无能垒怎么确定反应路径? (0/765) Andy376 2016-05-03 2016-05-03 13:10:43 by Andy376
[Multiwfn] [已完结]在生成wfn文件的时,什么情况下需要加nosymm    ( 1 2 ) (11/2382) xllifan 2013-11-26 2016-05-03 12:13:21 by 6309155
[Semi-em ] [已完结]构象搜索 (1/1715) 孤雁南飞 2016-04-27 2016-05-03 00:09:39 by 黄金比例
[量化新手 ] [已完结]分子间相互作用求助,谢谢! (6/856) 小四黑906 2016-04-28 2016-04-30 08:11:38 by 不取俗名
[Gaussian] [已完结][关贴]安装 gv-412-Linux的问题求助 (8/2514) bianyuan2680 2016-04-27 2016-04-30 00:46:59 by weibaichuan
[Molpro/ ] [已完结]molpro用ccsd(t)/aVDZ方法计算水团簇的单点能的问题。求助! (4/1044) 逆流的船123 2016-04-29 2016-04-29 23:25:37 by 清新俊逸
[其他] [已完结]求助有关M06的一些资料 (0/221) 博雅LMZ 2016-04-29 2016-04-29 18:32:16 by 博雅LMZ
[Gaussian] [已完结]在有关激发态的输出结果中,下图里f代表什么 (4/790) 彼岸无岸 2016-04-28 2016-04-28 22:23:51 by 小范范1989
[其他] [已完结]态密度变化 (0/813) xzkwo 2016-04-28 2016-04-28 15:19:32 by xzkwo
[Gaussian] [已完结]Ni团簇中掺杂氧化钾的结构模型!!!! (3/679) 一滴水的梦 2016-04-25 2016-04-27 19:14:30 by 一滴水的梦
[Gaussian] [已完结]求助高斯软件SAC-CI方法的使用 (1/1234) 不茶丶Air 2016-04-25 2016-04-27 10:47:47 by 不茶丶Air
[Gaussian] [已完结]求Gaussian03或·09 适用于windows8系统    ( 1 2 ) (11/1228) 风剑英 2015-11-14 2016-04-27 09:41:14 by 徐氏小浩
[量化新手 ] [已完结]求相对论下的氢原子波函数和轨道形状 (1/609) gavincwq 2016-04-26 2016-04-26 22:54:50 by gavincwq
[Molpro/ ] [已完结]使用molpro对空轨道进行局域化 (0/631) rex路人 2016-04-26 2016-04-26 20:59:55 by rex路人
[Gaussian] [已完结]求一些关于氢键对分子吸收或荧光发射光谱影响的文章 (1/918) zch2016 2016-04-25 2016-04-26 19:21:49 by chenmin0373
[Gaussian] [已完结]计算Mulliken电荷 (7/4691) haoguoyu 2014-05-12 2016-04-26 15:01:10 by 凡士林护手霜
[Gaussian] [已完结]gaussian09计算1-丁基-3-甲基咪唑阳离子电荷布居的问题 (1/1066) foclnbrsic 2015-06-10 2016-04-26 10:49:43 by 凡士林护手霜
[Gaussian] [已完结]用高斯做计算,请高人、前辈们给个计算机配置 (8/1429) fs251040588 2011-07-22 2016-04-26 06:56:36 by sky诺烯
[Gaussian] [已完结]在高斯计算HOMO、LUMO以及自旋电子密度能级时,不同的颜色(红-绿、绿-蓝)代表什么? (3/4590) 1056336909 2016-04-20 2016-04-24 23:04:09 by RRAM
[量化新手 ] [已完结]求 Quantum Chemistry (5th Edition)-Ira N. Levine 答案 第五版- - (1/994) 825603373 2016-04-24 2016-04-24 21:27:18 by Mr__Right
[其他] [已完结]求Quantum chemistry / 6th ed./Ira N. Levine以及其习题答案 (8/2394) amazing_n 2015-10-23 2016-04-24 14:17:14 by 825603373
[Gaussian] [已完结]高斯软件 反应过度态 (2/924) 二壮子小姐 2016-04-22 2016-04-24 02:22:31 by thomaszth
[其他] [已完结][关贴]量子化学溶剂化作用等问题    ( 1 2 ) (10/1348) zhangou5166 2016-04-20 2016-04-23 17:41:29 by zhangou5166
[Gaussian] [已完结]alpha和beta轨道图 (4/1476) jxxyshxy 2014-08-18 2016-04-23 12:51:40 by 吕开心
[Gaussian] [已完结]求教:重组能(reorganization energy)怎么算? (6/2361) wuhen116 2013-04-02 2016-04-23 11:13:56 by 懒懒散散哎
[其他] [已完结]关于重组能的数值 (4/679) lip469 2012-10-29 2016-04-23 10:59:34 by 懒懒散散哎
[其他] [已完结]北京工业大学 (6/697) susanjj55 2016-04-21 2016-04-22 19:58:24 by 周先森回家了
[NBO/AIM] [已完结][关贴]请问saveNBO和NBOread两个关键词有什么区别 (0/785) lastzealot 2016-04-22 2016-04-22 19:39:20 by lastzealot
[Gaussian] [已完结]有关频率的矫正因子 (3/903) maqiang_cnu 2016-04-18 2016-04-22 15:31:46 by yongma2008
[Gaussian] [已完结]求助tddft (0/815) zhe852456 2016-04-22 2016-04-22 10:00:31 by zhe852456
[Gaussian] [已完结]关于高斯计算中需要的内坐标的问题 (3/1380) samjut 2016-04-21 2016-04-21 15:08:41 by tawfischer
[Gaussian] [已完结]玻尔兹曼分布适用于水溶液中粒子数计算吗? (0/704) 学员xTrCKN 2016-04-19 2016-04-19 16:37:00 by EinzweiNoir
[Gaussian] [已完结]含N-B配位键分子的构建问题 (4/703) xzxueren 2012-02-05 2016-04-19 08:21:41 by 三石草祭
[其他] [已完结]IBM kinetic simulator的使用方法 (0/234) stewart1922 2016-04-19 2016-04-19 02:48:35 by stewart1922
[量化新手 ] [已完结]有关洛伦兹拟合的问题 (0/815) maqiang_cnu 2016-04-18 2016-04-18 23:47:02 by maqiang_cnu
[Gaussian] [已完结]铁离子的单重态,三重态能量是多少啊?求助 (0/465) nico-robin 2016-04-18 2016-04-18 21:58:58 by nico-robin
[Gaussian] [已完结]raman光谱计算问题! (4/700) eng.wang 2016-04-08 2016-04-18 15:57:29 by eng.wang
[Gaussian] [已完结]二面角扫面 (2/611) w824194485 2016-04-16 2016-04-18 11:55:02 by 枪下游魂
[Gaussian] [已完结]GV中B原子的配位键如何画 (2/517) yezhonghua09 2016-02-07 2016-04-18 08:17:40 by 三石草祭
[Gaussian] [已完结]GAussian 处理NMR图谱 (7/1220) xt_llw 2013-04-14 2016-04-18 06:42:46 by nmrlin
[Gaussian] [已完结]关于NMR (2/416) 浅曳伊言 2013-09-29 2016-04-18 06:39:48 by nmrlin
[Gaussian] [已完结]氯化镁分子模型 (0/752) penguins827 2016-04-17 2016-04-17 17:59:21 by penguins827
[Gaussian] [已完结]求助简单的问题,关于优化第一激发三重态和单重态    ( 1 2 ) (10/2083) 星城辛未 2016-04-13 2016-04-17 16:21:10 by 干掉小白兔
[其他] [已完结]软件求助 (0/248) gengle 2016-04-17 2016-04-17 12:43:25 by gengle
[Gaussian] [已完结]求帮忙解释高斯运行过程出现2070问题 (6/1759) 随鈊鎍欲 2016-04-15 2016-04-16 09:10:41 by tn1211030106
[Gaussian] [已完结]QST2 过渡态计算 Error in internal coordinate system. (1/1018) Lord212 2016-01-25 2016-04-16 06:31:25 by jiangxia0909
[Gaussian] [已完结]新人求助 (0/282) 爱人者人爱之 2016-04-15 2016-04-15 11:32:09 by 爱人者人爱之
[Gaussian] [已完结]M06与B3LYP的区别,M06_2X与M06的区别 (1/3548) w824194485 2016-04-14 2016-04-14 23:56:34 by 不取俗名
[Gaussian] [已完结]自洽收敛到最高自旋态 (0/263) 天空苍穹 2016-04-14 2016-04-14 16:52:58 by 天空苍穹
[Gaussian] [已完结]求推荐一些关于计算紫外吸收及发射光谱的文章 (2/809) zch2016 2016-04-14 2016-04-14 15:32:22 by zch2016
[量化新手 ] [已完结]密度泛函理论 (0/1204) xzkwo 2016-04-13 2016-04-13 21:13:23 by xzkwo
[Gaussian] [已完结]怎么画HOMO,LUMO轨道? (6/4268) pxhl 2016-04-09 2016-04-13 09:37:08 by angelliuwu
[Gaussian] [已完结]频率分析 (4/737) younggood 2016-04-12 2016-04-13 08:42:22 by younggood
[Gaussian] [已完结]量子化学 (5/915) 二壮子小姐 2016-04-08 2016-04-12 20:48:53 by 二壮子小姐
[Gaussian] [已完结]降低能垒 (5/1693) younggood 2016-04-08 2016-04-12 16:45:48 by liuchangchi
[Gaussian] [已完结][关贴]求助高斯生成cube文件出错 (0/2851) 豪雨无声 2016-04-11 2016-04-11 15:03:18 by 豪雨无声
[Gaussian] [已完结]Gaussian使用新手,求解波函数求助! (1/447) 虫虫的小宇宙 2016-04-01 2016-04-11 13:46:18 by 不取俗名
[Gaussian] [已完结]求计算一个简单小分子的尺寸-用Gaussian (4/2672) ca3po42 2013-08-23 2016-04-11 13:10:05 by likun_2008
[Gaussian] [已完结]求助怎么算分子的前沿电子密度轨道系数 (0/556) Jesly521 2016-04-11 2016-04-11 12:19:30 by Jesly521
[NBO/AIM] [已完结]NBO分析后看分子轨道图的错误。 (3/1590) molx79 2015-03-29 2016-04-11 10:44:16 by 不取俗名
[已完结]模拟零基础,想模拟高分子聚合物对重金属离子或单质的吸附,请您... (3/609) yveshang 2016-01-12 2016-04-10 19:38:40 by zhangyu8771
[Gaussian] [已完结]Gauss结构优化问题 (8/1340) obaica 2016-04-08 2016-04-10 18:21:10 by obaica
[量化新手 ] [已完结]关于过度态理论的问题 (0/291) rbysdzyga 2016-04-10 2016-04-10 12:59:50 by rbysdzyga
[Gaussian] [已完结]Gaussian资源求助 (4/1013) 半步沧澜2K 2016-04-07 2016-04-10 00:14:36 by paramecium86
[量化新手 ] [已完结]请问高斯计算的输入文件怎么写 (7/1294) 是谁留念 2016-04-05 2016-04-09 18:34:21 by obaica
[Gaussian] [已完结][关贴]求量化计算高手帮忙计算三氟一氯甲烷离子的势能曲线,定重谢!!! (0/228) gqtang 2016-04-09 2016-04-09 12:35:45 by gqtang
[Gaussian] [已完结]质子转移的优化问题 (2/411) 清枫永恒 2016-04-06 2016-04-09 10:12:24 by 1989shaonan
[Gamess/ ] [已完结]求助Gamess下载及安装 (0/4093) xiangxiangnx 2016-04-09 2016-04-09 00:54:29 by xiangxiangnx
[其他] [已完结]谁知道自旋磁化什么意思 (2/1074) liuliu198844 2016-04-08 2016-04-08 18:37:19 by liuliu198844
[Gaussian] [已完结][关贴]求一个带键函数的Gaussian输入文件 (0/205) K372 2016-04-08 2016-04-08 15:05:23 by K372
[Gaussian] [已完结]求教SM2溶剂化输入文件 (1/276) lenyeyuefeng 2016-04-08 2016-04-08 10:11:47 by 鑫鑫0001
[Gaussian] [已完结]求助计算两个分子不同距离的能量 (0/156) likun_2008 2016-04-07 2016-04-07 17:32:02 by likun_2008
[NBO/AIM] [已完结]高斯03 NBOread计算NCE出错 (0/445) ZHOUQIAOQIAO 2016-04-07 2016-04-07 10:25:00 by ZHOUQIAOQIAO
[NBO/AIM] [已完结]求助NBO6.0安装Gaussian 09 Rev D.01    ( 1 2 ) (10/3432) 小窗夜梦 2014-04-02 2016-04-07 07:03:12 by ZHOUQIAOQIAO
[Gaussian] [已完结][关贴]求助一下用混合基组做溶剂化出错,求解决方法 (0/391) liweiyi123456 2016-04-06 2016-04-06 15:12:29 by liweiyi123456
[Gaussian] [已完结]高斯软件 (1/379) 二壮子小姐 2016-04-02 2016-04-06 08:44:21 by 冯林雁
[Gaussian] [已完结][关贴]求助三重态能级 (2/887) lincunshen 2016-04-03 2016-04-04 08:11:00 by lincunshen
[量化新手 ] [已完结]优化好分子结构后,读取chk文件,继续计算频率,出错 (2/1034) SJZ0508 2016-04-03 2016-04-04 07:59:51 by 小范范1989
[Gaussian] [已完结]【求助】关于高斯计算反应能垒和反应热的误差范围问题 (0/1342) coollx 2016-04-03 2016-04-03 11:56:35 by coollx
[Gaussian] [已完结][关贴]求G啊ussView 5.0.9 安装序列号,谢谢! (0/216) 卡西莫多 2016-04-03 2016-04-03 10:29:25 by 卡西莫多
[量化新手 ] [已完结]关于单重态和三重态    ( 1 2 ) (16/6778) lastzealot 2016-03-29 2016-04-02 23:14:49 by lzuwb
[量化图形 ] [已完结]如何将Multiwfn产生的ELF.cub放到VMD里 (2/923) w-y-x 2016-04-01 2016-04-02 14:51:18 by w-y-x
[Gaussian] [已完结]关于高斯软件计算前线电子密度的问题 (2/1658) tonyqu0814 2016-01-27 2016-04-02 13:04:19 by liuxing829
[Gaussian] [已完结]opt优化出错 Error in internal coordinate system (0/1525) AkAFootman 2016-04-02 2016-04-02 13:00:10 by AkAFootman
[量化新手 ] [已完结]怎样用s型高斯基组拟合STO?请问有人知道算法或者程序吗? (0/347) Supernova86 2016-04-02 2016-04-02 00:13:06 by Supernova86
[Gaussian] [已完结]五个原子的过渡态寻找 初学找的太盲目 计算大概15分钟 (5/992) 何彦辉 2016-03-15 2016-04-01 20:19:29 by tn1211030106
[Gaussian] [已完结]Gaussian09计算 (9/1691) 709944890 2016-03-31 2016-04-01 18:47:13 by 709944890
[Gaussian] [已完结]请问用高斯计算焓熵等热力学参数时,考虑到振动的贡献了吗 (1/613) lastzealot 2016-04-01 2016-04-01 17:19:55 by lishijunzong
[其他] [已完结]振动能级与化学反应难易性的关系 (0/341) 小熙小7 2016-04-01 2016-04-01 13:41:58 by 小熙小7
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