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[热点] 存款400万可以在学校里躺平吗 潇潇雨子规啼 2026-01-25 刚刚
[Molpro/ ] [已完结]请教一个基组的问题 (3/798) lee-town 2012-09-07 2012-09-09 22:44:05 by wangf44
[Gaussian] [已完结]高斯计算证明阴离子π作用 (1/804) 佳佳8905 2012-09-07 2012-09-09 15:03:45 by 思雨G十年
[文章故事] 大家帮忙看一下意见 (14/1003) 0502114073 2012-09-08 2012-09-09 14:27:44 by 轩辕重出江湖
[Gaussian] [已完结]高斯做IRC计算突然断电，来电后该如何接着算？ (1/1168) 虎毛 2012-09-08 2012-09-09 14:08:58 by taoyunwen
[Gaussian] [已完结]激发态计算 算死了 请大家帮我看看 谢谢 (4/718) lty_198211 2012-09-06 2012-09-09 10:39:55 by 左手疗伤
[Gaussian] [已完结]MP4计算超极化率 (4/570) xxjiang 2012-09-07 2012-09-09 08:56:05 by xxjiang
[Gaussian] [已完结]含频超极化率的输出 (6/658) xxjiang 2012-09-04 2012-09-09 08:03:40 by 思雨G十年
[Gaussian] [已完结]mp2报错    ( 1 2 ) (19/1877) daniell251 2012-09-08 2012-09-09 02:09:32 by daniell251
[Gaussian] 高斯irc计算非正常结束 (4/1293) lei234 2012-09-06 2012-09-08 12:38:00 by taoyunwen
[Gaussian] [已完结]enonly和doublenumer (0/253) xxjiang 2012-09-04 2012-09-07 19:12:15 by xxjiang
[HyperCh ] [已完结]nwchem的DNTMC模块 (0/624) dfjk-123 2012-09-07 2012-09-07 19:11:53 by dfjk-123
[Gaussian] [已完结]关于单参考态和多参考态的问题 (0/1073) liangshash 2012-09-06 2012-09-07 19:11:35 by liangshash
[Gaussian] [已完结]Gaussian输出文件部分内容含义 (0/823) renren123123 2012-09-05 2012-09-07 19:11:05 by renren123123
[Gaussian] 【求助】高斯分层计算中有6个收敛项？为什么还出现link 9999错误？ (6/1974) foreverpanda 2011-04-13 2012-09-07 13:04:05 by 虫尾巴
[Gaussian] [已完结]怎么读电荷 (5/625) chaowen1314 2012-09-06 2012-09-07 10:54:14 by luolun2008
[Gaussian] [已完结]如何进行不同温度的频率分析 (1/613) zhoulm338 2012-09-05 2012-09-07 09:58:03 by hlq3175
[HyperCh ] [已完结]nwchem 运行出错：ga_get2eri: cannot allocate scr 2 (2/828) wangcui2011 2012-04-16 2012-09-07 07:58:24 by wangcui2011
[HyperCh ] [已完结]急求nwchem应用实例    ( 1 2 ) (11/2510) wangcui2011 2012-03-15 2012-09-07 07:54:54 by wangcui2011
[Gaussian] 【求助】gaussian 计算出错    ( 1 2 ) (13/2307) zhaoxia2501 2010-05-29 2012-09-07 07:37:45 by lishijunzong
[Gaussian] [已完结]linux 系统下的高斯09 如何编写并提交 批处理文件 (7/4486) lijing00011 2011-05-18 2012-09-07 06:44:59 by ttwwjj
[Gaussian] [已完结]gaussian CASSCF算单点 (0/340) liangshash 2012-09-05 2012-09-06 19:02:58 by liangshash
[ADF/Dal ] [已完结][关贴]DALTON aborted because wave function not converged！dalton计算出错 (0/380) dinghj2010 2012-09-04 2012-09-06 19:02:34 by dinghj2010
[Gaussian] [已完结]Linux和windows下gaussian的批处理 (2/1285) ttwwjj 2012-09-06 2012-09-06 17:42:14 by gongxd325
[Gaussian] [已完结]求高手帮忙！高斯计算出错，Diagonalization in DiagDN failed (2/3240) 阡陌蔓 2012-09-04 2012-09-06 15:15:39 by 阡陌蔓
[Gaussian] [已完结]硝基-NO2分子结构是什么样的？ (0/3368) hongsemenghuan 2012-09-06 2012-09-06 14:32:03 by hongsemenghuan
[Gaussian] gaussian未进行优化计算后，分子构型发生变化 (3/1162) xxjiang 2012-09-03 2012-09-06 14:16:06 by 飞行鸟
[Gaussian] [已完结]关于stable稳定性计算问题 (5/1457) jdztcxy 2011-06-07 2012-09-06 12:46:18 by 杨寻
[Gaussian] [已完结]用PED计算分析拉曼峰 (6/1219) yangwenpeng 2012-09-04 2012-09-06 10:54:28 by yangwenpeng
[Gaussian] [已完结]怎么区分分子轨道的“内价”“外价” (1/370) hjzhang237 2012-09-06 2012-09-06 10:34:20 by yjcmwgk
[Gaussian] [已完结]分子说明部分 (1/312) xxjiang 2012-09-05 2012-09-06 10:06:08 by ZJboy
[Gaussian] [已完结]激发态动力学模拟 (2/515) xuefangyu09 2011-09-30 2012-09-06 08:51:04 by xuefangyu09
[NBO/AIM] 【求助】在NBO分析结果中，如何看HOMO和LUMO分子轨道的能量呢    ( 1 2 ) (19/3355) yangxinyeah 2010-11-06 2012-09-06 07:11:43 by ZJboy
[Gaussian] [已完结]【求助】配置高斯计算服务器选择cpu至强E5系列还是X5660呢 (2/2698) 阿泰斯特 2012-09-05 2012-09-05 22:15:01 by 小坚同学
[Gaussian] [已完结]输入文件错误原因 (1/1482) 晨曦2009127 2012-09-05 2012-09-05 21:25:52 by 思雨G十年
[量化图形 ] [已完结]这种图用什么软件画的 (1/545) wjwang123 2012-06-22 2012-09-05 17:03:25 by heyo_123
[Gaussian] [已完结]请高手赐教 (7/592) wuyoung 2012-09-04 2012-09-05 16:57:13 by luolun2008
[Gaussian] [已完结]GaussianView内坐标格式的输入文件解释和QST2问题? (7/1783) 泊轩涯 2012-08-30 2012-09-05 15:08:41 by 泊轩涯
[Gaussian] [已完结]Error termination via Lnk1e in C:\G09W\l510.exe (2/1082) 啸月天狼 2012-08-25 2012-09-05 12:04:43 by 啸月天狼
[量化图形 ] [已完结]求助，急急急！！！ (3/549) 佳佳8905 2012-09-04 2012-09-05 11:12:40 by 佳佳8905
[Gaussian] [已完结]请问ccsd(t)/cc-pvtz水平的零点能校正因子 (评阅-10) (2/440) yaoqian0503 2012-08-30 2012-09-05 09:11:12 by yaoqian0503
[Gaussian] [已完结]计算机群上运行gaussian (1/202) xxjiang 2012-09-05 2012-09-05 09:04:06 by liuhuisfp
[NBO/AIM] [已完结]NBO分析 (7/1494) phbgp 2012-09-02 2012-09-04 23:28:13 by sobereva
[量化图形 ] [已完结]有哪个软件可以把三维分子结构转换成二维结构式？ (2/1302) huangshp 2012-09-03 2012-09-04 15:48:29 by sobereva
[Gaussian] [已完结]帮忙分析下高斯错误 (0/233) lei234 2012-09-04 2012-09-04 15:18:22 by lei234
[Gaussian] [已完结]高斯计算质子转移 (8/1556) 78494428 2012-09-03 2012-09-04 11:32:21 by 78494428
[Gaussian] [已完结]高斯l123错误 (0/958) lei234 2012-09-04 2012-09-04 08:42:11 by lei234
[Gaussian] [已完结][关贴]优化结构，如何加强收敛    ( 1 2 ) (13/2447) luyating2005 2012-06-19 2012-09-04 06:14:13 by ZZU2011
[Gaussian] 【求助】gaussian怎么做PED分析？或有其他免费软件可以做吗？ (6/788) gnli 2010-06-14 2012-09-04 05:48:36 by yangwenpeng
[其他] 【抓狂】一篇阵容相当豪华的《Inorganic Chemistry》    ( 1 2 ) (11/2291) yjcmwgk 2010-09-22 2012-09-04 01:57:49 by wcj668899
[Gaussian] [已完结]Inaccurate quadrature in CalDSu。怎么回事 (1/3520) juan_chong 2012-09-03 2012-09-03 21:54:12 by beefly
[Gaussian] [已完结]B3LYP-D在高斯提交文件的关键词写法？ (6/1284) sparkhsl 2012-09-02 2012-09-03 19:29:44 by xxjiang
[Gaussian] 【讨论】计算化学博士进    ( 1 2 3 4 5 ) (46/4986) sunlong650 2010-06-23 2012-09-03 17:34:58 by kobe6777
[Gaussian] [已完结]frequency interpolation problem by using polyrate (0/265) pony3532687 2012-09-03 2012-09-03 15:24:54 by pony3532687
[Gaussian] [已完结]ONIOM 显性溶剂 优化出错 (0/518) mengyan142 2012-09-03 2012-09-03 12:06:12 by mengyan142
[Gaussian] [已完结]求助-吸电子基团使HOMO降低该如何解释？ (5/2513) 德布罗意F 2012-09-01 2012-09-03 08:44:35 by zhou2009
[Gaussian] 计算机群计算gaussian (14/991) xxjiang 2012-09-01 2012-09-03 08:05:50 by xinzhi
[量化新手 ] 【求助】请问量子化学的基础是“物理化学”么？    ( 1 2 ) (评阅+10) (18/2801) flyingfish00 2010-05-16 2012-09-03 06:55:55 by yjcmwgk
[Gaussian] [已完结]基组自定义 (7/731) xxjiang 2012-08-31 2012-09-02 21:41:42 by xxjiang
[Gaussian] [已完结]求利用gaussian中的casscf方法优化自由基激发态构型的步骤！ (0/798) vividelife 2012-09-02 2012-09-02 21:15:10 by vividelife
[Gamess/ ] [已完结]gamess计算casscf输入文件模版，重金！ (0/687) vividelife 2012-09-02 2012-09-02 20:54:25 by vividelife
[Gaussian] [已完结]配合物的吸收光谱问题 (0/316) 德布罗意F 2012-09-02 2012-09-02 19:25:32 by 德布罗意F
[其他] The 21th Conference on Current Trends in Computational Chemistry (21th CCTCC) (13/871) lifeycc 2012-08-30 2012-09-02 11:24:03 by lifeycc
[Gaussian] [已完结]sdd+2f如何写？ (0/265) zbb1223 2012-09-02 2012-09-02 00:55:34 by zbb1223
[Gaussian] [已完结]怎么算HOMO和LUMO的重心？ (5/730) huangshp 2012-08-30 2012-09-01 20:40:54 by sobereva
[Turbomo ] [已完结]ORCA BrokenSym 多核体系设置 (2/640) lsc84 2012-08-30 2012-09-01 15:17:27 by lsc84
[Gaussian] 关于团簇电离能及Homo轨道的一些问题 (3/675) 312080310 2012-08-14 2012-09-01 13:23:59 by wangf44
[Gaussian] [已完结]算小分子在介电常数=4时的能量，关键词怎么设置？ (1/481) lsylsylsy 2012-08-29 2012-09-01 13:16:20 by agent99
[Gaussian] 请教关于高斯频率计算的问题 (4/776) 111222000 2012-08-31 2012-09-01 08:34:14 by 111222000
[量化新手 ] [已完结][关贴]请教高手指点一下，怎么用ChemDraw作一个环形的循环反应历程 (2/1099) duchunmei 2012-08-31 2012-09-01 08:19:45 by duchunmei
[Gaussian] [已完结]计算反应路径 (8/2581) 至秦helen 2012-06-14 2012-09-01 08:00:00 by ZZU2011
[Gaussian] 【求助】Gaussian09作业中断，可否接着断点继续计算？    ( 1 2 ) (11/3074) xmdxn 2010-10-15 2012-09-01 06:28:04 by 飞行鸟
[Gaussian] [已完结]gaussian频率矫正的原因 (2/1046) shuo2008 2012-08-27 2012-09-01 05:41:45 by beefly
[其他] 静态DFT计算除了总能，能得到其他的本征能量么？ (18/2434) scnlong 2012-08-27 2012-09-01 00:09:44 by superrice
[Gaussian] [已完结]求帮忙计算 本人不会    ( 1 2 ) (12/865) bang881029 2012-08-28 2012-08-31 21:48:47 by bang881029
[Gaussian] [已完结]gaussian 基组的读取 (0/200) xxjiang 2012-08-29 2012-08-31 19:28:08 by xxjiang
[Gaussian] [关贴]什么是exciton-coupled theory？？？ (0/279) sangym 2012-08-28 2012-08-31 19:23:44 by sangym
[Gaussian] [已完结][关贴]两个过渡态反应的速率常数计算 (0/237) 至秦helen 2012-08-29 2012-08-31 19:23:10 by 至秦helen
[量化新手 ] [已完结]求助关于各种构象所占比例的计算问题 (0/939) furoc 2012-08-24 2012-08-31 19:22:48 by furoc
[Gaussian] Error Message #2006 Can't create file Temp input file 'GXX.INP' (0/8099) yhaih52 2012-08-31 2012-08-31 12:49:02 by yhaih52
[Gaussian] [已完结]轨道的具体表示 (7/1029) xxjiang 2012-08-30 2012-08-31 11:16:30 by xxjiang
[Gaussian] 关于频率的计算 (6/1340) xxjiang 2012-08-29 2012-08-31 11:15:19 by xxjiang
[其他] [已完结]求ICSD查询 495-18-1 (0/302) 蛛司马迹 2012-08-28 2012-08-31 09:05:36 by 蛛司马迹
[HyperCh ] [已完结]中子的线衰减系数 (0/1925) liuzili 2012-08-30 2012-08-31 09:03:46 by liuzili
[Gaussian] [已完结][关贴]求Gaussian 09 C01 revision for linux? (1/464) liweiyi123456 2012-08-13 2012-08-31 09:03:02 by yjcmwgk
[其他] 面对这样的评审意见，做计算的怎么办。 (3/559) sandf 2012-08-29 2012-08-31 07:59:15 by xinzhi
[Gaussian] [已完结][关贴]分子坐标取向问题 (1/298) nwwolfchj 2012-08-30 2012-08-31 01:47:48 by nwwolfchj
[文章故事] [已完结]Two-dimensional crystallization 文献 (1/436) dou448708915 2012-07-30 2012-08-30 19:49:06 by shialchemy
[量化新手 ] [已完结]求法关于 用MS计算石墨烯的文献 (0/339) cjl1761 2012-08-07 2012-08-30 19:48:00 by cjl1761
[Gaussian] [已完结]Gaussian计算过渡态，温度压强设置 (0/1053) DHY19860208 2012-08-09 2012-08-30 19:47:24 by DHY19860208
[其他] 有没有系统介绍构建力场参数的书？？？？？？？？？？？？？？？ (0/259) xiaowandouer 2012-08-10 2012-08-30 19:46:57 by xiaowandouer
[Gaussian] [已完结]opt=cartesian报错，No microiterations with Cartesian or Z-matrix opts。 (0/2389) 雨萍 2012-08-09 2012-08-30 19:37:30 by 雨萍
[Gaussian] [已完结]高斯中各种计算方法的优点和缺点 (2/2761) 源丽 2012-08-05 2012-08-30 19:37:00 by shialchemy
[其他] [已完结]就差这一步 (0/199) tanwanbaobao 2012-08-15 2012-08-30 19:35:15 by tanwanbaobao
[Gaussian] [已完结]小弟求助 (0/170) xxjiang 2012-08-15 2012-08-30 19:34:01 by xxjiang
[Gaussian] [已完结]如何用高斯计算掺杂硼氮的石墨烯的疏水作用能 (0/954) 战立堂 2012-08-22 2012-08-30 19:32:33 by 战立堂
[量化图形 ] [已完结]molekel 5.3是否不能自己生成电荷查分密度？ (1/472) Joannaouc 2012-08-12 2012-08-30 19:31:31 by Joannaouc
[Gaussian] [已完结]Gaussian 添加氘代甲醇作为溶剂 (0/821) dfjk-123 2012-08-27 2012-08-30 19:31:08 by dfjk-123
[Linux应 ] 一个scsi盘一个raid盘的分区问题 (0/352) kingleaves 2012-08-24 2012-08-30 19:30:52 by kingleaves
[Gaussian] [已完结]势能面扫描 (0/477) 锋线杀手 2012-08-25 2012-08-30 19:30:15 by 锋线杀手
[Gaussian] [已完结]有限场 (0/231) xxjiang 2012-08-26 2012-08-30 19:29:41 by xxjiang
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