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[热点] 26申博 ShenNann 2026-01-21 刚刚
[Gaussian] M062x方法适合算氢键嘛~ (8/3300) 郝玉蕾 2014-04-17 2014-04-19 15:03:09 by wanguangli
[Gaussian] [已完结]**** Warning!!: The largest alpha MO coefficient is 0.15257626D+02 是哪里有问题 (5/2585) xiemeng101 2014-03-07 2014-04-19 12:29:12 by yokan
[NBO/AIM] [已完结]NBO输出结果中，到Rydberg轨道的电荷转移，用不用分析？ (2/609) 小窗夜梦 2014-04-18 2014-04-19 10:31:43 by 小窗夜梦
[量化新手 ] [已完结]高斯计算求助！！！ (2/977) 亮剑随风 2014-04-19 2014-04-19 10:06:17 by 亮剑随风
[Gaussian] [已完结][关贴]chmod –R 770 g09 (1/868) 邵将洋 2014-04-18 2014-04-19 09:47:11 by Illusionist
[其他] 【求助】请问氧八面体中的二价铬是否存在姜泰勒效应，属于低自旋吗    ( 1 2 ) (12/2105) chinatongue 2010-06-04 2014-04-19 08:19:08 by Brutallus
[其他] [已完结]势能面拟合& Dirac 自选轨道耦合计算 (0/325) luqing6879 2014-04-19 2014-04-19 01:19:45 by luqing6879
[量化新手 ] Physical Chemistry by P. Atkins, 8th edition, pdf (11/2442) anchorliu 2011-11-21 2014-04-19 00:30:08 by miaomiaoyutju
[Gaussian] [已完结]IRC出现比过渡态能量还高的点 (0/754) shaonan 2014-04-18 2014-04-18 17:49:02 by 1989shaonan
[Gamess/ ] [已完结]单个输入选项超过80 characters (0/250) wangjiang12 2014-04-18 2014-04-18 16:15:26 by wangjiang12
[Gaussian] [已完结]Gaussian IRC计算是否正常结束？ (6/2264) TheMatrix 2012-09-22 2014-04-18 14:27:27 by yangys108
[Gaussian] [已完结]高斯优化查看结构，发现H-O键消失，但是H原子还在？    ( 1 2 3 4 ) (31/3866) aixiaok110 2013-04-18 2014-04-18 14:13:45 by 怡飘的云彩
[HyperCh ] [已完结]怎样把MS中的结构导入到hyperchem (2/843) linbin1990 2014-04-18 2014-04-18 10:57:30 by linbin1990
[Turbomo ] [已完结]在turbomole中，用cc2方法优化激发态怎么设置？ 感谢大神前来帮助！！ (0/834) eva_dan 2014-04-18 2014-04-18 10:20:42 by eva_dan
[Gamess/ ] [已完结]新手求助两个问题 (3/1061) 最后的张起灵 2014-04-17 2014-04-18 09:25:36 by 最后的张起灵
[Gaussian] [已完结]过渡金属配合物与烯烃的配位 (0/669) lmingshu 2014-04-17 2014-04-17 21:22:27 by lmingshu
[Gaussian] test (1/314) 绍敏郡主 2014-04-17 2014-04-17 20:21:15 by userhung
[其他] [已完结]代表什么？ (0/213) baomamotuo 2014-04-17 2014-04-17 19:35:35 by baomamotuo
[量化新手 ] [已完结]常见简单分子的能级数据 (0/560) warship052 2014-04-17 2014-04-17 18:27:39 by warship052
[Gaussian] [已完结][关贴]重复文献中高斯计算的体系能量差很多怎么回事呢？ (1/416) 哈哈宝 2014-04-17 2014-04-17 17:13:45 by 哈哈宝
[Gamess/ ] [已完结]优化总是不成功，求指导 (0/548) wangjiang12 2014-04-17 2014-04-17 16:53:44 by wangjiang12
[Gaussian] [已完结]分子筛内质子转移能垒可能近乎于0吗？求相关文献 (0/237) notany 2014-04-17 2014-04-17 16:41:12 by notany
[Gaussian] [已完结]有关吸收光谱模拟中遇到的点问题，不吝赐教！ (0/322) gouna 2014-04-17 2014-04-17 16:11:32 by gouna
[Gaussian] [已完结]可以帮忙排查一下高斯D01安装过程中出现的错误吗，不胜感激！    ( 1 2 ) (16/3103) nima0332 2014-03-25 2014-04-17 13:17:33 by xuzhj01
[Gaussian] [已完结]关于跑IRC结束的标志 (0/421) 404283110 2014-04-17 2014-04-17 09:10:36 by 404283110
[Gaussian] [已完结]求助 请问GView里面的Ring Fragment里面能不能添加自己的构型啊 (2/339) cczjkd 2014-04-14 2014-04-16 21:11:16 by cczjkd
[Molpro/ ] [已完结][关贴]基组外推保存变量的问题 (1/631) kent1022 2014-04-16 2014-04-16 14:21:06 by kent1022
[Gaussian] [已完结]求算HOMO和LUMO能级 (0/542) 斯文赫 2014-04-16 2014-04-16 12:55:48 by 斯文赫
[Gaussian] [已完结][关贴]急急急，求高手指教！ (6/834) tianyi2010 2014-04-15 2014-04-16 11:33:22 by 枪下游魂
[量化图形 ] [已完结]请帮忙计算一个烯烃的顺反结构式的最低能量。CF3-CH=CH-CF3 (0/743) randeqiang001 2014-04-16 2014-04-16 11:01:05 by randeqiang001
[Gaussian] [已完结][关贴]计算完结出错 (1/314) 赵文华110 2014-04-16 2014-04-16 10:08:14 by wangluqiao
[Gaussian] [已完结]新手，求教 (6/619) chanyu1990 2014-04-12 2014-04-16 10:02:15 by chanyu1990
[其他] 邵久书教授是化学家里的哲学家？扫描邵教授的综述一篇，与大家共享    ( 1 2 ) (评阅+3) (19/3825) yjcmwgk 2012-06-11 2014-04-16 09:15:42 by 钲铮鲭~
[Gaussian] 【求助】高斯优化displacement变为0，怎么办？ (2/509) lingznpmg 2011-03-04 2014-04-16 08:13:58 by Rylinr
[Gaussian] 【求助】用计算化学研究表面活性剂HLB值应从何下手？ (4/644) janetin 2011-02-28 2014-04-16 08:10:02 by 阿佳water
[Gaussian] [已完结]请大牛解答一个概念性问题，表观活化能与绝对能垒，有实例分析 (9/3619) boylc789 2013-10-17 2014-04-16 07:05:15 by 雨·
[文章故事] [专家] 面向引用率的理论化学选题指南 (0/849) beefly 2014-04-16 2014-04-16 00:13:48 by beefly
[Gaussian] [已完结]关于文献中电荷的问题 (4/821) gao4595052 2014-04-14 2014-04-15 22:16:05 by 张鸿
[其他] [已完结]IOP 期刊杂志投稿 有模版吗 (0/333) 梦影无痕 2014-04-15 2014-04-15 20:52:37 by 梦影无痕
[文章故事] Computational and Theoretical Chemistry的模板 (4/1148) 科比无敌 2014-04-14 2014-04-15 20:29:28 by 科比无敌
[Gaussian] [已完结]emsl下载定义 (1/216) zhongzhan11 2014-03-17 2014-04-15 19:37:40 by zhongzhan11
[Gaussian] [已完结]H原子能量计算 (0/1316) zhongzhan11 2014-04-15 2014-04-15 19:18:43 by zhongzhan11
[其他] [已完结][关贴]最近很热门的QSPR (2/559) zyy421221858 2014-04-13 2014-04-15 16:54:08 by zyy421221858
[量化新手 ] [已完结]求助 (0/159) baomamotuo 2014-04-15 2014-04-15 15:55:18 by baomamotuo
[Gaussian] [已完结]求大神，荧光计算。 (4/898) guo535388 2014-04-11 2014-04-15 12:51:25 by 千字文
[Gaussian] [已完结]高斯激发态构型优化，L202错误 (0/635) oyezzy 2014-04-15 2014-04-15 10:14:25 by oyezzy
[其他] 计算后：反应物在表面是物理吸附，后面的反应要如何进行 (2/370) fanhongxiang 2014-04-14 2014-04-15 09:32:32 by fanhongxiang
[Gaussian] [已完结]电脑关机后重启，gaussian09如何继续之前没算完的工作？ (1/1636) 麦克_mike 2014-04-14 2014-04-15 08:19:29 by 枪下游魂
[Gaussian] [已完结]计算NICS值的问题 (1/2115) 小磊磊爱无机 2013-11-26 2014-04-15 07:55:19 by crystalzjy
[量化新手 ] [已完结][关贴]【求助】Gaussian频率计算出来的红外光谱半峰宽可以随便改动么? (0/660) sys_gintama 2014-04-14 2014-04-14 20:31:44 by sys_gintama
[Gamess/ ] [已完结]用gamess算单原子能量有意义吗？ (4/1049) jiangge122 2014-04-10 2014-04-14 19:41:54 by zc311213
[个人文集] [已完结]不同含量的同一种物质吸收系数光谱是否一样 新手求助各位老师 (0/860) jaketwist 2014-04-14 2014-04-14 17:02:58 by jaketwist
[Gaussian] [已完结]急求助！修改文章遇问题    ( 1 2 ) (10/1406) mengxiang9251 2014-04-09 2014-04-14 16:45:29 by mengxiang9251
[Molpro/ ] [已完结]求助：molpro用caspt2(10,10)优化分子基态结构 (0/950) aiolia867 2014-04-14 2014-04-14 15:53:31 by aiolia867
[Gaussian] [已完结]关于基组数据库的问题求助 (0/407) gaomeng12 2014-04-14 2014-04-14 15:35:15 by gaomeng12
[Gamess/ ] [已完结]gamess中的OPTTOL (4/1118) wangjiang12 2014-04-11 2014-04-14 14:53:29 by wangjiang12
[Turbomo ] [已完结]色氨酸(TRP)紫外吸收算出来有问题？ (1/815) smutao 2014-04-13 2014-04-14 13:54:44 by smutao
[Molpro/ ] [已完结]安装molpro后运行出错 (9/1191) kent1022 2014-04-03 2014-04-14 11:03:31 by hwying
[其他] [已完结]烯烃与氧自由基反应机理是怎样的 (0/1045) lj900911 2014-04-13 2014-04-13 13:36:20 by lj900911
[量化图形 ] [已完结]求GV5.0金币20不胜感激 (8/1553) liaosdu 2012-02-13 2014-04-13 11:56:06 by fei我莫属
[量化新手 ] 紫外吸收光谱 (2/496) shw4155 2014-04-10 2014-04-13 10:25:34 by nwwolfchj
[Gaussian] [已完结]cif (1/524) ivylxjlove 2014-04-12 2014-04-12 22:53:55 by 卡开发发
[Gamess/ ] [已完结]Single Point Energy 和 Zero Point Energy区别 (9/2602) wangjiang12 2014-04-09 2014-04-12 12:47:01 by wangjiang12
[Gaussian] [已完结]关于用gaussian计算发射光谱的讨论，希望大家多多指点！ (2/657) yaochuang 2014-04-11 2014-04-12 09:10:06 by yaochuang
[Gaussian] 结构优化固定一部分，优化另一部分该怎么做呢？ (0/238) 1014104472 2014-04-12 2014-04-12 08:50:55 by 1014104472
[Gaussian] [已完结]ONIOM混合基组写法 (0/816) 026li 2014-04-12 2014-04-12 08:39:36 by 026li
[量化新手 ] density=scf什么意思。新手不明白，望指点 (2/1102) 小范范1989 2014-04-11 2014-04-11 23:56:48 by 小范范1989
[ADF/Dal ] 关于gaussian计算时，文件里面的自旋多重度的设置问题。 (10/2592) 小范范1989 2014-04-11 2014-04-11 23:20:43 by 1554840238
[Gaussian] 【求助】请问Gaussian计算带电荷有机物时电荷和自旋多重度如何选择 (18/3963) riodiego 2010-12-26 2014-04-11 17:29:42 by yu947937636
[量化图形 ] 【求助】ubuntu 升级之后 GaussView 不能用了，拜托大家帮忙看看... (6/1737) z5476t4508 2010-07-29 2014-04-11 17:00:52 by 茕茕恭煮
[Gaussian] [已完结]哪位大神有关于一个反应加入第三单体后改变反应能垒的计算类文献？ (0/188) gao4595052 2014-04-11 2014-04-11 14:44:42 by gao4595052
[Gaussian] [已完结]参考文献 (1/612) ivylxjlove 2014-04-10 2014-04-11 12:26:56 by ivylxjlove
[Gaussian] [已完结]高斯的画图问题 (7/3053) tengyun1989 2014-04-10 2014-04-11 10:54:37 by muniujjyy
[Gaussian] [已完结]求助：高斯中，Nd元素应该用哪个基组最好呢？谢谢 (3/1127) 半截烟洋洋 2014-04-10 2014-04-11 10:37:27 by 半截烟洋洋
[Gaussian] [已完结]怎么计算一个分子3重态的IRC曲线上结构对应的5重态的投影 (1/525) chemjie 2014-04-10 2014-04-10 23:52:16 by sobereva
[Gamess/ ] [已完结]如何用gamess算Gibbs自由能和Enthalpy (1/704) wangjiang12 2014-04-10 2014-04-10 23:31:39 by bittersmile
[Turbomo ] [已完结]用MP2和CC2来定义基态 (0/461) qxd568910294 2014-04-10 2014-04-10 22:11:37 by qxd568910294
[Gaussian] [已完结]求助高斯view03 多谢 (1/225) luqi1012 2014-04-10 2014-04-10 21:20:59 by 黄金比例
[Gaussian] [已完结]用高斯模拟的吸收光谱中，有三个峰出现，请问怎么确定最大吸收波长呢？ (3/2005) gouna 2014-04-03 2014-04-10 21:09:06 by gouna
[量化新手 ] [已完结]参数问题 (0/241) yuanyingxia 2014-04-10 2014-04-10 19:40:11 by yuanyingxia
[Gaussian] gaussian09计算时，输出文件只读到坐标，这是怎么回事啊？    ( 1 2 ) (13/1718) 1014104472 2014-04-09 2014-04-10 18:03:18 by 1014104472
[量化新手 ] [已完结]Gaussian 09计算单点能输入文件总是报错，求大神教应该怎么写 (0/530) 扳指儿1228 2014-04-10 2014-04-10 16:54:59 by 扳指儿1228
[Gaussian] [已完结]我的自旋多重度设置是否正确 (4/812) 小罗008 2014-04-07 2014-04-10 15:25:03 by 小罗008
[Gaussian] [已完结]SMD模型做溶剂化效应    ( 1 2 ) (14/8608) shuangliu 2013-11-18 2014-04-10 15:04:42 by shuangliu
[Gaussian] [已完结]求助：gaussian报错Error termination in NtrErr: NtrErr Called from FileIO. (7/3257) Hades_h 2014-04-09 2014-04-10 14:52:29 by Hades_h
[Gaussian] [已完结]输出错误 I301.exe (3/960) xingweizhen 2014-04-09 2014-04-10 14:37:44 by xingweizhen
[Gamess/ ] [已完结]如何从Gamess output的一些文件看计算是否收敛 (5/1303) wangjiang12 2014-04-08 2014-04-10 11:12:35 by wangjiang12
[其他] [已完结]求助：根据土壤中U、Th、K的含量能否知道238U、232Th、40K的含量？谢谢各位大神啦！ (0/492) sanger1021 2014-04-10 2014-04-10 10:47:50 by sanger1021
[Gaussian] [已完结][关贴]关于分子对称性的问题，急 (5/1145) 学员jDhte6 2014-04-09 2014-04-10 07:40:50 by 枪下游魂
[Gaussian] 量子化学计算，接收快，见刊快，IF比较低的有哪些 (1/477) 科比无敌 2014-04-09 2014-04-09 20:30:10 by 飞行鸟
[Gaussian] 怎么看gaussican view中的NMR，求指教，谢谢 (5/1174) 小范范1989 2014-04-09 2014-04-09 19:03:37 by 小范范1989
[Gaussian] NMR，惨死在l1002 (8/1413) cavediger 2014-04-09 2014-04-09 18:48:42 by 无为之人
[量化图形 ] [已完结]怎样做电荷转移图像 (0/558) 小范范1989 2014-04-09 2014-04-09 17:39:18 by 小范范1989
[量化新手 ] [已完结]量化计算结果    ( 1 2 ) (13/1280) ddwy 2014-04-03 2014-04-09 16:35:28 by ddwy
[量化新手 ] [已完结]基态能量，单点能，自洽场能 (0/994) oyezzy 2014-04-09 2014-04-09 16:01:20 by oyezzy
[Gaussian] 【求助】请教有关应用高斯软件优化分子结构时的问题 (6/2325) zhyang8385 2010-12-22 2014-04-09 15:48:44 by tengyun1989
[Gaussian] [已完结]关于激发态T1的构型优化方法哪种比较好？ (6/1959) yaochuang 2014-04-08 2014-04-09 14:54:04 by density
[其他] [已完结]谁知道harvey 教授的crossing 2004在什么地方下载 (2/232) chemjie 2014-04-09 2014-04-09 14:47:07 by chemjie
[Gaussian] 【求助】求助 (金币≥50)(6/57) 200844281 2010-11-27 2014-04-09 14:27:16 by qghd
[其他] 良知化学经典老论文    ( 1 2 ) (评阅+5) (10/2477) yalefield 2012-06-14 2014-04-09 14:12:21 by lc_tw
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