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[热点] 基金申报 zhailichao 2026-01-18 刚刚
[Gaussian] [已完结]溶剂化计算错误求助 (0/818) vigaryang 2012-07-13 2012-07-13 13:59:08 by vigaryang
[其他] [已完结]跃迁偶极矩的峰值和避免交叉点 (2/758) mawenfeng415 2012-07-12 2012-07-12 20:51:51 by Siriusgoul
[其他] [已完结]cusp的意思是什么 (1/906) ryry0117 2012-07-12 2012-07-12 16:56:50 by coolrainbow
[Gaussian] [已完结]直接动力学软件？ (2/744) astringent 2012-07-10 2012-07-12 16:41:48 by yflchx
[Gaussian] [已完结]如何用高斯模拟光电子谱PES (3/1426) manny 2012-07-10 2012-07-12 13:50:55 by nwwolfchj
[Gaussian] [已完结]晶体数据库找到的分子晶体结构怎么转化成高斯输入文件呢 (8/1657) xyz7819227 2012-07-08 2012-07-12 13:19:41 by zhangji3013
[量化图形 ] [已完结]gv3.0中如何改变笛卡尔坐标的位置 (2/417) 书万里 2012-07-09 2012-07-12 10:37:37 by 书万里
[量化图形 ] [已完结][关贴]Gview 构建H20-C6H6 作势能曲线扫描 (2/647) uuv2010 2012-07-12 2012-07-12 10:28:02 by lishijunzong
[Gaussian] [已完结]这种形式的坐标该怎么得到？    ( 1 2 ) (10/1674) nedved33 2012-07-09 2012-07-12 10:01:38 by weiyin1977
[Gaussian] [已完结][关贴]氢转移的过渡态键老是连起来    ( 1 2 ) (11/1462) ldzh0531 2012-07-05 2012-07-11 20:08:53 by wangth0921
[Gaussian] [已完结]HF找到合适的过渡态，但是用MP2却找不到了？？？ (4/1055) lingao 2012-07-10 2012-07-11 16:29:09 by lingao
[Gaussian] [已完结]有没有一个数据库含有机膦类萃取剂的键长电荷密度等的实验值 (0/237) meimeihappy 2012-07-11 2012-07-11 11:22:05 by meimeihappy
[Gaussian] [已完结]从Chk到 fchk文件转换的命令行 (5/3578) 婷婷-啦啦 2012-07-08 2012-07-10 17:07:26 by dewpoint
[文章故事] [已完结][关贴]计算化学的菜鸟来这里求教，忘高人相救 (3/941) yql520 2012-07-10 2012-07-10 15:09:41 by mithradet
[Gaussian] [已完结]用Gaussian03或09，MP2(full)/aug-cc-pvdz如何优化HI？ (8/1742) 1maomao 2012-07-08 2012-07-10 14:55:02 by nwwolfchj
[其他] [已完结]有关坐标的问题 (0/301) 365tian 2012-07-10 2012-07-10 00:51:34 by 365tian
[Gaussian] [已完结]做irc后计算反应物、产物、过渡态能量时，是否要加opt命令？ (2/724) aywater 2012-07-05 2012-07-09 20:39:07 by aywater
[Gaussian] [已完结]找过渡态遇到问题 (2/893) nedved33 2012-07-06 2012-07-09 15:29:20 by nedved33
[Gaussian] [已完结]怎么用GaussSum画态密度图？gaussian的log文件能用GaussSum打开来画DOS图吗？ (8/2571) beipiao616 2012-07-06 2012-07-09 15:18:47 by qwertybobo
[Gaussian] [已完结]gaussian 09 含Yb化合物优化出错 WANTED AN INTEGER AS INPUT (2/1589) lren 2012-07-02 2012-07-09 14:56:12 by nwwolfchj
[Gaussian] [已完结][关贴]求助 混合基组问题 很有趣 大家来看下 (6/1243) daixing2011 2012-07-06 2012-07-09 14:06:58 by daixing2011
[Gaussian] [已完结]B3LYP的虚频问题？急！！！ (5/1294) guanjiwen 2011-05-22 2012-07-09 07:18:41 by woxiangfei
[Gaussian] [已完结]如何消虚频？！！！ 求指点！谢谢！    ( 1 2 ) (12/2409) 饭饭316 2011-11-08 2012-07-09 07:17:43 by woxiangfei
[Gaussian] [已完结]mulliken charge如何计算？    ( 1 2 ) (13/2515) hustzju 2012-06-14 2012-07-08 23:19:12 by spectmass
[其他] [已完结]澳洲都有哪些做理论与计算化学的学者？ (5/1894) ter20 2012-07-06 2012-07-08 23:09:54 by lenienter
[Gaussian] [已完结]Guassian和VASP计算过渡态的原理和算法上差别在哪里？ (9/3052) cenwanglai 2012-01-10 2012-07-08 18:24:00 by beefly
[Gaussian] [已完结]为什么chk转成fchk后小很多 (4/791) xmc212 2012-07-07 2012-07-08 11:30:05 by t13340033021
[量化新手 ] [已完结]【求教】电子密度，差分密度，原子电荷这三个之间有什么关系？ (7/4033) 阿泰斯特 2011-11-25 2012-07-07 17:37:41 by fyuewen
[Gaussian] [已完结][关贴]500BB求助帮忙消除结构的7个虚频（方法和点群不能变呀） (7/800) woxiangfei 2012-07-06 2012-07-07 16:58:42 by t13340033021
[Gaussian] [已完结]aug-cc-pvtz-pp (6/1858) xiehua 2012-05-13 2012-07-07 00:09:37 by lywiailyw
[Gaussian] [已完结]有坐标怎么看结构啊？    ( 1 2 3 ) (20/1473) hustzju 2012-07-06 2012-07-06 22:25:34 by Siriusgoul
[Gaussian] [已完结]CHK文件怎么会打不开？ (6/1232) 婷婷-啦啦 2012-07-06 2012-07-06 21:57:03 by lywiailyw
[SAPT/AO ] [已完结][求助]求AOMix软件 (3/1078) chuanan027 2012-07-06 2012-07-06 15:19:26 by chuanan027
[Gaussian] [已完结]高斯算出来的结构如何画成椭球图啊 (3/886) t13340033021 2012-06-23 2012-07-06 14:33:42 by stevenabing
[Gaussian] [已完结][关贴]高斯错误 (5/688) ^隐形的翅膀^ 2012-07-04 2012-07-06 09:14:02 by ^隐形的翅膀^
[Gaussian] [已完结][关贴]gaussian09 linux安装问题 (5/2404) leospindrift 2012-03-10 2012-07-06 05:40:54 by jove1782
[Gaussian] [已完结]gaussian09 linux安装出错 (6/1360) leospindrift 2012-03-16 2012-07-06 05:38:04 by jove1782
[Linux应 ] [已完结][关贴]Linux系统分区错误，如何修复 (2/1140) xk6891 2012-07-04 2012-07-05 17:32:31 by xk6891
[Gaussian] [已完结]关于irc restart的一个问题 (5/1728) kingleaves 2012-06-19 2012-07-05 13:53:24 by weiyin1977
[Gaussian] [已完结]在做结构优化时在计算频率阶段断了，该怎么接频率呀 (5/766) wuyoung 2012-07-04 2012-07-05 11:16:52 by xiaowandouer
[量化新手 ] [已完结]化学反应中的隧道效应校正因子 (2/1272) shaonan 2012-07-01 2012-07-04 21:41:11 by 1989shaonan
[Multiwfn] [已完结]如何得到静电势的相关参数？ (6/1529) lorna639 2012-07-03 2012-07-04 20:15:36 by lorna639
[Gaussian] [已完结]求做高斯题 (评阅-20) (9/641) fym11fym 2012-07-01 2012-07-04 07:32:39 by fym11fym
[Gaussian] [已完结]谁帮忙看看六氯苯和氢原子作用的输入文件 100金币 (7/1409) tangshi141 2012-07-01 2012-07-03 19:01:40 by zhaochuanfan
[Gaussian] [已完结]大侠，我用高斯对同一个结构进行优化，用高精度算没有虚频，为什么半经验AM1算有虚呀 (5/1552) woxiangfei 2012-07-01 2012-07-03 16:02:23 by t13340033021
[Gaussian] [已完结]使用Gaussian (1/590) aggie.chen 2012-07-02 2012-07-02 20:05:16 by wxl3862886
[Gaussian] [已完结]谁能解释一下oniom计算中分子坐标部分的意义 (1/303) chunhui201 2012-06-29 2012-07-02 18:42:48 by chunhui201
[其他] [已完结][关贴]请问有没有人算过溶液的介电常数？ (0/3728) 学员7u7Nv3 2012-07-02 2012-07-02 14:46:04 by xiaopichong
[Gaussian] [已完结]Gaussianview怎么会打不开啊 (3/1275) zhouzhiguang 2012-07-01 2012-07-02 13:15:22 by lishijunzong
[Gaussian] [已完结]如何计算配位键的键能？ (3/1928) nonesuch23 2012-06-21 2012-07-02 11:19:12 by gujing136
[Gaussian] [已完结]溶液中的相互作用能量 (1/483) vigaryang 2012-06-30 2012-07-02 10:24:32 by sduzhaoyyang
[Gaussian] [已完结]【求助】在计算单点能时scf=tight的作用，非加不可吗？ (6/1677) zky322003 2012-06-29 2012-07-02 09:46:29 by meteoric30
[其他] [已完结]2D QSAR模型中的相关系数与3D QSAR的哪个相关系数有可比性 (1/751) 497407512 2012-07-01 2012-07-02 08:21:31 by 497407512
[Gaussian] [已完结]求casscf 就算实例 (3/672) lishijunzong 2012-06-29 2012-07-01 22:17:28 by gmy1990
[文章故事] [已完结]50金币求助电荷计算的高手，这句话如何理解？ (3/1444) zyblhyzyx 2012-07-01 2012-07-01 20:58:08 by Siriusgoul
[Gaussian] [已完结]求助关于双聚体BSSE的问题 (4/758) wuyoung 2012-06-29 2012-07-01 19:40:26 by paulingxu
[Gaussian] [已完结]singlet biradical character (1/522) hxzjt 2012-06-29 2012-07-01 17:14:03 by CKX
[Gaussian] [已完结][关贴]高斯高手请进来 (1/526) 学员jDhte6 2012-06-29 2012-06-30 19:42:58 by 不喜欢豆芽
[Gaussian] [已完结]请问大家对配位点的理解 (7/1240) lishijunzong 2012-06-28 2012-06-30 18:09:29 by lishijunzong
[Gaussian] [已完结]做Guassian配电脑，高手帮忙看一下OK否 ? ^-^    ( 1 2 ) (13/1452) vividwill 2012-06-26 2012-06-30 13:14:43 by vividwill
[Gaussian] [已完结]Guassian 国外购买，国内使用的可行性？ (2/454) vividwill 2012-06-29 2012-06-30 13:12:47 by vividwill
[Gaussian] [已完结]在溶剂中计算BSSE时 还需要把溶剂的关键词写上吗 (8/1144) sunjiani 2012-06-28 2012-06-30 11:20:55 by vigaryang
[Gaussian] [已完结]求教：高斯如何计算单重态（激发态）过渡态 (7/2328) wuhen116 2012-06-28 2012-06-30 10:30:40 by wuhen116
[Gaussian] [已完结]高斯菜鸟求助啊，来大神啊    ( 1 2 ) (10/1360) xyz7819227 2012-06-25 2012-06-29 21:41:53 by xyz7819227
[Linux应 ] [已完结]G09安装各步骤的实际意义    ( 1 2 ) (评阅-98) (10/3291) quantumor 2012-06-27 2012-06-29 18:00:47 by nyzhaoyin
[Gaussian] [已完结]急！急！急！高斯中做溶剂效应PCM得到的HF能量有没有考虑dispersion energy (4/1064) licaiqin 2012-03-10 2012-06-29 16:53:00 by dingjunxia
[Gaussian] [已完结]fchk转化求助，急求！！！ (0/442) feiyang1210 2012-06-28 2012-06-28 12:58:54 by feiyang1210
[Gaussian] [已完结][关贴]怎么算过渡态 (0/836) 学员jDhte6 2012-06-28 2012-06-28 10:30:40 by zwnjust
[其他] [已完结]求助，有了解TPSS-D3和DSD-BLYP-D3等D3方法的吗？ (0/604) llhxaustin 2012-06-28 2012-06-28 10:24:53 by llhxaustin
[其他] [已完结]搞有机材料出身的想转行搞量化计算，困难吗？上手快吗？    ( 1 2 ) (18/3696) waitwk 2012-06-27 2012-06-28 10:14:54 by 周帅happy
[ADF/Dal ] [已完结]ADF在linux下安装的并行设置 (8/1434) 贺仪 2012-06-24 2012-06-27 21:54:54 by 贺仪
[量化新手 ] [已完结]求助： 如何用 Gaussian view 构建碳纳米管（不同直径的）？ (2/1446) listarstar 2011-07-25 2012-06-27 19:07:00 by sheep0930
[Multiwfn] [已完结]Multiwfn的初步学习，越详细越好。 (6/1625) juan_chong 2012-06-25 2012-06-27 16:07:51 by gmy1990
[量化图形 ] [已完结]求最新的gaussview for linux (3/1521) 2504305356 2012-05-06 2012-06-27 15:51:29 by 狼外婆
[Gaussian] [已完结]请问谁有G03W下example文件夹中的所有gjf的示例啊，麻烦给我发一份啊 (2/533) 123just 2012-06-27 2012-06-27 15:46:02 by zhou2009
[量化新手 ] [已完结]如何在linux在使用高斯 (3/1405) B612 2012-06-21 2012-06-27 11:34:07 by B612
[Gaussian] [已完结]构型优化自动退出，求助 (2/701) feiyang1210 2012-06-26 2012-06-27 08:53:53 by feiyang1210
[Gaussian] [已完结]下面两个物种需不需要做bsse矫正？    ( 1 2 ) (19/1072) kaegi 2012-06-20 2012-06-27 08:45:04 by kaegi
[Gaussian] [已完结]g09 计算莫名停止 (2/822) sunmuer 2012-06-14 2012-06-27 08:08:02 by zdgclf
[Gaussian] [已完结]关于angstrom的cube文件 (3/496) zsjan 2012-06-24 2012-06-26 00:50:16 by sobereva
[Gaussian] [已完结]高斯，DFT计算70个左右原子的化合物，电脑配置的要求 (6/2289) shishi722 2012-06-23 2012-06-25 21:17:57 by yulucky
[Gaussian] [已完结]寻找过渡态 (3/492) cindy816s 2012-06-21 2012-06-25 18:25:24 by 左手疗伤
[Gaussian] [已完结]gaussview数据如何导入origin？ (1/1648) 龙山狮崖 2012-06-23 2012-06-25 15:59:39 by 小樊子
[Gaussian] [已完结]Gaussian 09 计算出来的chk文件无法转化成fchk文件，求高手指教！ (9/3166) wuhen116 2012-06-21 2012-06-25 09:53:28 by wuhen116
[Gaussian] [已完结]高斯计算有序品 (4/515) 小樊子 2012-06-20 2012-06-24 12:31:10 by 左手疗伤
[Gaussian] [已完结][关贴]重装系统后gaussian view打不开 (0/773) oneil 2012-06-23 2012-06-23 20:51:32 by oneil
[Gaussian] [已完结]計算激發態的方法 (2/349) superAchung 2012-06-21 2012-06-23 16:37:40 by yumu0411
[Gaussian] [已完结]麻烦各位高手看一下这个输入文件的错误之处 (3/618) ^隐形的翅膀^ 2012-06-21 2012-06-22 23:13:45 by 求学之子
[Gaussian] [已完结]如果对空原子（加入对应氧原子的弥散SP轨道），请问大家具体的系数是什么。 (0/451) 行云流水cs 2012-06-21 2012-06-22 13:18:35 by 行云流水cs
[Gaussian] [已完结]关于苯并咪唑酸性环境中质子化结构的优化 (0/1096) shishi722 2012-06-22 2012-06-22 11:43:47 by shishi722
[Gaussian] [已完结]求助计算三重态的拉曼光谱！ (4/498) Captain-Jack 2012-06-20 2012-06-21 14:48:06 by 左手疗伤
[其他] [已完结][PolyRate] 有COMPLEX的REACTION 輸入文件問題 (1/334) arsc 2012-06-20 2012-06-21 11:23:47 by sduzhaoyyang
[Gaussian] [已完结]求助大虾门帮忙优化个构型，小弟不胜感激 (0/260) 白衣踱江 2012-06-20 2012-06-20 17:32:08 by 白衣踱江
[其他] [已完结]編譯PolyRate 2008 for VRC-VTST (7/1895) arsc 2012-03-18 2012-06-20 16:48:11 by sduzhaoyyang
[其他] [已完结]PolyRate 輸入文件 (fu31) 有沒有一些較簡單的準備方法 (3/967) arsc 2012-03-23 2012-06-20 16:37:16 by sduzhaoyyang
[Gaussian] [已完结]【求助】高斯中怎样做scan做二面角变化的能量曲线。 (2/941) 阿泰斯特 2012-06-16 2012-06-20 16:33:15 by 飘逸110
[Gaussian] [已完结]IRC 分往R/F方向跑 为什么结果文件中给出的初始结构不完全一致 (0/380) lixiaocat 2012-06-20 2012-06-20 15:04:37 by lixiaocat
[Gaussian] [已完结]Gaussian中NBO (0/1685) cjl1761 2012-06-12 2012-06-20 11:18:40 by cjl1761
[Gaussian] [已完结]采用Gaussian03程序计算对应于乙醛分子第一激发态 (0/255) crazy0o0 2012-06-17 2012-06-20 11:16:27 by crazy0o0
[Gaussian] [已完结]求助 高斯计算出错 (0/681) 忧伤的小猪 2012-06-19 2012-06-20 11:13:59 by 忧伤的小猪
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