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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 2025-12-05 刚刚
    [Gaussian] 【求助】SCAN问题 (0/141) lee-town 2010-01-27 2010-01-27 15:18:48 by lee-town
    [HyperCh ] 【求助】HyperChem7.5 (3/610) 御剑向北 2009-03-27 2010-01-27 14:48:35 by sculhf
    [Gaussian] 【求助】请教一个关于批处理qsub的问题 5 (0/152) jrayty 2010-01-27 2010-01-27 13:26:48 by jrayty
    [Gaussian] 【求助】【求助】BSSE计算l607出错！ (3/332) kaluoyi2008 2010-01-27 2010-01-27 12:42:30 by kaluoyi2008
    [Gaussian] 【求助】计算 (5/396) 15200505003 2010-01-26 2010-01-27 10:46:28 by gaoyp0114
    [Gaussian] [专家] 【求助】annot find PCM informations on the checkpoint file (0/226) ggdh 2010-01-27 2010-01-27 09:52:26 by ggdh
    [Gaussian] 【求助】关于通过windows提交到linux机组任务进行计算的问题 (4/516) sparkhsl 2010-01-24 2010-01-27 09:38:58 by sparkhsl
    [Gaussian] 【求助】计算时间 (1/273) 15200505003 2010-01-26 2010-01-26 22:29:22 by abbott
    [Gaussian] 【讨论】讨论下国内的大牛们？    ( 1 2 ) (13/1515) 3867826 2009-12-14 2010-01-26 20:02:00 by neweroica
    [ADF/Dal ] 【分享】ADF2004说明【中文版】 (5/571) 2009012514 2009-12-08 2010-01-26 17:19:53 by sculhf
    [ADF/Dal ] 【求助】ADF计算自旋密度怎么看 9 (1/209) waterlily1715 2010-01-19 2010-01-26 17:19:01 by sculhf
    [Gaussian] 【求助】chk文件 (2/360) 15200505003 2010-01-26 2010-01-26 16:55:59 by sculhf
    [Gaussian] 【求助】请问离子化物的生成热如N5+用G2方法可以直接算吗？ 10 (0/136) 子橙 2010-01-26 2010-01-26 16:10:24 by 子橙
    [Gaussian] 【求助】甲醇二聚的自由能 45 (4/451) meijiajing 2010-01-24 2010-01-26 16:08:12 by qzhaosdu
    [Gaussian] 【求助】优化过程,能量上升? (7/676) erylingjet 2009-12-31 2010-01-26 15:51:38 by sculhf
    [Molpro/ ] 【求助】molpro的交换轨道问题 (0/336) sukhoiking 2010-01-26 2010-01-26 15:31:02 by sukhoiking
    [量化图形 ] 【求助】悬20金币，如何画图：图上是一个个原子，但原子的动量不同用不同的颜色显示。    ( 1 2 ) (13/1029) tfl03 2009-11-25 2010-01-26 12:42:52 by G03W
    [量化图形 ] 【求助】QST2寻找过渡态》？ (2/287) G03W 2010-01-26 2010-01-26 10:56:57 by G03W
    [Gaussian] 【求助】输入文件 (1/168) 15200505003 2010-01-25 2010-01-26 10:11:56 by yjcmwgk
    [Gaussian] 【讨论】TD-DFT (4/639) yling10 2010-01-24 2010-01-26 00:48:03 by galaxyqtm
    [Gaussian] 【求助】高斯基组 (3/400) 15200505003 2010-01-25 2010-01-25 22:04:22 by yjcmwgk
    [Gaussian] 【求助】高斯基组 (1/271) 15200505003 2010-01-25 2010-01-25 20:53:09 by 467266420
    [Molpro/ ] 【求助】用molpro怎么来做IRC反应路径的分析 (1/254) xiaoboy185 2009-12-08 2010-01-25 18:06:14 by 906980368
    [Gaussian] 【求助】CIS (2/168) yling10 2010-01-25 2010-01-25 17:16:57 by yling10
    [Gaussian] 【求助】Gaussian和MS的文件转换问题 1 (6/746) sunzhiguo 2010-01-24 2010-01-25 17:16:23 by yjcmwgk
    [Gaussian] 【求助】分子激发电子态的势能曲线 (0/170) lee-town 2010-01-25 2010-01-25 16:43:03 by lee-town
    [Gaussian] 【求助】ZIndo方法计算激发态出错 (2/283) wuy069 2010-01-25 2010-01-25 16:21:01 by wuy069
    [HyperCh ] 【求助】求助hyperchem问题 (1/172) lijie110 2010-01-04 2010-01-25 14:02:03 by 467266420
    [Gaussian] 【讨论】征集高斯计算化学模型方法    ( 1 2 ) 12 (15/823) csfn 2009-11-21 2010-01-25 13:04:40 by coy123
    [Gaussian] 【求助】收敛振荡 (1/198) cynthia411 2010-01-25 2010-01-25 11:38:37 by yjcmwgk
    [Gaussian] 【求助】自旋多重度的确定 (5/726) 李敏5033 2010-01-24 2010-01-25 10:17:34 by zhangmt
    [Molpro/ ] 【求助】势能函数 (1/263) coco6700 2009-10-19 2010-01-25 09:18:00 by lee-town
    [Gaussian] 【求助】关于输出文件的问题 (0/131) crystalzjy 2010-01-24 2010-01-24 20:55:56 by crystalzjy
    [Gaussian] 【求助】如何画spin density map （完毕） (2/618) zhouzhongjunzzj 2010-01-24 2010-01-24 18:45:59 by 贾贾
    [Gaussian] 【求助】请问运行Gaussian计算完成后会自动保存结果吗？ (1/156) mn51 2010-01-24 2010-01-24 15:49:16 by 密度泛函
    [量化新手 ] 【求助】光降解量化研究求助 17 (6/367) snoopyzhao 2010-01-15 2010-01-24 14:47:41 by ggdh
    [Gaussian] 【求助】请教大侠计算金属离子如AsF6-的生成热能有什么方法啊？多谢 10 (0/98) 子橙 2010-01-24 2010-01-24 12:01:59 by 子橙
    [Molpro/ ] 【求助】saddle，n; 请问N是什么意思？ 5 (0/119) 906980368 2010-01-24 2010-01-24 10:32:39 by 906980368
    [Gaussian] 【求助】虚频 1 (3/529) 李敏5033 2010-01-23 2010-01-24 10:19:34 by 3867826
    [Gaussian] 【其他】局部优化 (3/345) tiechong 2010-01-23 2010-01-24 10:15:38 by 3867826
    [量化新手 ] 【求助】分子结构问题 (3/402) 569480531 2010-01-22 2010-01-24 08:49:12 by 569480531
    [Gaussian] 【求助】计算分子势能曲线及电子态的相互作用 (2/243) lee-town 2010-01-23 2010-01-24 03:45:20 by beefly
    [Gaussian] 【求助】请问如何使用G4 这种ab initio 方法 4 (2/352) quppy 2010-01-22 2010-01-23 11:45:59 by coolrainbow
    [Gaussian] 【求助】NBO 原子电荷 (7/977) kongtingyue 2010-01-18 2010-01-23 00:56:11 by fooo
    [量化图形 ] 【求助】有Chk文件却打不开    ( 1 2 ) (评阅+1) (11/1078) ivivy 2009-12-02 2010-01-22 21:51:58 by zhangwc5020
    [Gaussian] 【求助】自洽场迭代Warning (0/266) xiaofen 2010-01-22 2010-01-22 20:43:31 by xiaofen
    [Gaussian] 【求助】TS计算问题 5 (0/138) liujodan 2010-01-22 2010-01-22 20:31:43 by liujodan
    [Gaussian] 【求助】哪位可以帮忙下一篇informaworld的文献啊…… (评阅-6) (3/227) xifengjin 2010-01-21 2010-01-22 17:50:47 by xifengjin
    [Gaussian] 【求助】%mem由48M改为1024MB后出错，why？ (8/800) wangrong6758 2010-01-21 2010-01-22 17:29:27 by llhxaustin
    [Gaussian] 【求助】势垒高度 (4/553) lee-town 2010-01-21 2010-01-22 17:28:29 by llhxaustin
    [Gaussian] 【求助】Gaussian输出文件中，Cartesian Force和Redundant Variable的Force的关系 (1/344) 九层楼 2010-01-20 2010-01-22 17:13:30 by 九层楼
    [Gaussian] 【求助】如何在集群上安装单机版GS,并使用PBS管理????? (3/523) hzfish 2010-01-19 2010-01-22 15:37:21 by hzfish
    [Gaussian] 【求助】请教自旋多重度的问题。 (4/417) qzhaosdu 2010-01-22 2010-01-22 15:01:43 by qzhaosdu
    [其他] 【求助】投稿    ( 1 2 ) 6 (11/1110) zhaoxia2501 2010-01-19 2010-01-22 11:25:47 by zhaoxia2501
    [其他] 【求助】求助分子模拟论坛邀请码 (5/599) happy111839 2010-01-21 2010-01-22 11:09:04 by yjcmwgk
    [NBO/AIM] 【求助】g03中AIM问题的求助 (9/1105) zhilv 2010-01-20 2010-01-22 10:23:13 by zhilv
    [Molpro/ ] 【讨论】求助 (0/159) 66jia66 2010-01-22 2010-01-22 09:52:35 by 66jia66
    [Gaussian] 【求助】急！自己的电脑关掉主机的计算作业即停止？ (9/948) minisun 2010-01-19 2010-01-21 22:54:49 by snoopyzhao
    [个人文集] 精华I:  【zhou2009个人文集】作为基础的概念 (38/17146) zhou2009 2009-10-13 2010-01-21 21:06:39 by 奔鲨
    [个人文集] 精华I:  【zhou2009个人文集】前言 (30/21373) zhou2009 2009-10-13 2010-01-21 17:48:39 by zhangwc5020
    [Gaussian] 【求助】这种矩阵表示的电子密度应该用什么软件画呢？ (4/504) yyx19840628 2010-01-20 2010-01-21 17:30:11 by yjcmwgk
    [Gaussian] 【求助】有个疑问    ( 1 2 ) (11/642) 贾贾 2010-01-20 2010-01-21 17:20:30 by 贾贾
    [量化新手 ] 【求助】分子束外延模拟软件？ (1/320) minghengxi 2010-01-21 2010-01-21 17:06:50 by yjcmwgk
    [Gaussian] 【求助】从平均结合能计算各原子结合能？ (4/894) gitarman 2010-01-08 2010-01-21 15:58:25 by gitarman
    [Gaussian] 【求助】求助freq出错 2 (1/357) liujodan 2010-01-21 2010-01-21 12:56:19 by viger87
    [Gaussian] 精华I:  【分享】 [原创] GaussView4 去掉警告窗口的方法 (15/2114) neweroica 2009-03-01 2010-01-21 12:47:15 by 0312103899
    [Gaussian] 【求助】优化一个中间体老师出现同一个错误 (6/607) jrayty 2010-01-20 2010-01-21 12:18:38 by viger87
    [Gaussian] 【求助】BSSE值的大小 (2/241) xiaofen 2010-01-20 2010-01-21 10:25:21 by yjcmwgk
    [Molpro/ ] 【求助】molpro 09 输入文件 (5/783) maomao1210 2010-01-18 2010-01-21 09:05:44 by maomao1210
    [其他] 【求助】NWCHEM中能量的默认单位是什么？谢谢 (1/157) 学员LXeZkH 2010-01-20 2010-01-21 00:54:09 by 天空空
    [其他] 【求助】估计分子范德华体积 (0/187) tiechong 2010-01-20 2010-01-20 23:50:23 by tiechong
    [HyperCh ] 【求助】配合物稳定性模拟 (8/1132) haigangl 2009-10-13 2010-01-20 22:17:35 by ggdh
    [Gaussian] 【求助】read关键词的意义 (4/508) 0312103899 2010-01-20 2010-01-20 21:45:44 by zhangmt
    [量化新手 ] 【资源】元素周期表 很好用 (评阅+1) (2/328) fighting3609 2010-01-20 2010-01-20 21:13:06 by abbott
    [Gaussian] 【求助】计算ethene扭转90度后open shell singlet的能量为什么几个版本不一致呢？ (3/351) 九层楼 2009-10-24 2010-01-20 20:45:47 by 九层楼
    [个人文集] 【neweroica个人文集】Linux下GaussView4去掉启动警告窗口的简单方法 (2/348) neweroica 2010-01-15 2010-01-20 20:10:41 by userhung
    [Gamess/ ] 【讨论】GAMESS安装 (3/569) 3867826 2010-01-19 2010-01-20 14:55:44 by xioooli
    [Gaussian] 【求助】红外光谱强度单位KM/Mol的含义 (0/534) sdjgdu 2010-01-20 2010-01-20 14:45:16 by sdjgdu
    [Gaussian] 【求助】中止提示 (0/157) zhangnina626 2010-01-20 2010-01-20 10:39:15 by zhangnina626
    [量化新手 ] 【求助】Mulliken charge (2/268) imunbg 2010-01-19 2010-01-20 08:40:10 by imunbg
    [HyperCh ] 【求助】reactant 和 product怎么不亮 (1/147) zmshen 2010-01-13 2010-01-20 00:57:28 by viger87
    [HyperCh ] 【求助】hyperchem7.5或8。0 name slenct reactant 怎么选不上 (2/169) zmshen 2010-01-12 2010-01-20 00:35:40 by viger87
    [Gaussian] [专家] 【求助】高斯09linux安装 (3/654) jiewei 2010-01-19 2010-01-19 20:03:41 by sjsznh
    [Gaussian] 【求助】Error: segmentation violation (5/1734) lwei7336 2009-12-30 2010-01-19 16:44:57 by hongchen973
    [Gaussian] 【求助】gaussian03在怎么样算动力学？ (2/271) sunlong650 2010-01-19 2010-01-19 16:13:52 by 467266420
    [Gaussian] 【求助】LUMO-HOMO的GAP (3/550) kongtingyue 2010-01-19 2010-01-19 15:24:38 by yling10
    [Gaussian] 【求助】寻找过渡态 (1/236) 李敏5033 2010-01-19 2010-01-19 13:17:55 by yling10
    [Gaussian] 【求助】TD-DFT (4/591) shontao 2009-12-26 2010-01-19 11:55:10 by yling10
    [Gaussian] 【活动】Gaussian的FAQ（回帖就有2-17个金币拿！）    ( 1 2 3 ) (20/1028) yjcmwgk 2009-09-23 2010-01-19 11:31:04 by yling10
    [Gaussian] 【求助】homo 和lumo怎样看 (8/3343) henuhaog 2009-07-23 2010-01-19 11:05:59 by yling10
    [量化新手 ] 【求助】什么是：Bare potential curve, VAG potential curve.谢谢！ (0/115) LuPeng5366 2010-01-19 2010-01-19 11:00:22 by LuPeng5366
    [Gaussian] 【求助】TD-DFT (2/563) shontao 2010-01-19 2010-01-19 10:48:38 by gaoxiaoli
    [Gaussian] 【求助】TD-DFT (2/283) shontao 2010-01-19 2010-01-19 10:45:37 by gaoxiaoli
    [个人文集] 精华I:  【zhou2009个人文集】共价键与分子中原子电负性 (24/2713) zhou2009 2009-10-13 2010-01-19 08:39:22 by dym851206
    [量化新手 ] 【讨论】spin-orbit coupling (SOC) calculations 讨论下 (3/657) 3867826 2010-01-18 2010-01-19 08:07:26 by lihb734
    [Gaussian] 【求助】高斯计算nbo结果中如何看键级？ 3 (2/1346) vallen 2010-01-18 2010-01-19 06:26:32 by beefly
    [Molpro/ ] 【讨论】一个挑战的问题： N2分子的HOMO态 (4/523) pizi7880 2009-12-02 2010-01-18 23:41:39 by ccyb
    [Gaussian] 【转帖】【求助】：算过渡态时，L103错误 (1/314) yuguotianqing 2009-09-12 2010-01-18 20:49:27 by 王中学
    [个人文集] 精华I:  【beefly个人文集】把molden转化成wfn文件 (评阅+8) (1/996) yjcmwgk 2010-01-16 2010-01-18 20:32:46 by zhilv
    [ADF/Dal ] 【求助】如何用对称性破损方法计算配合物的磁耦合相互作用 2 (2/276) gaohongmei128 2009-12-25 2010-01-18 18:27:57 by userhung
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