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[热点] 27秋申博自荐 且听风吟时 2026-10-24 刚刚
[Gaussian] 怎样根据中间产物找过渡态? (15/2116) duchunmei 2012-04-15 2012-04-18 09:24:27 by lixiaocat
[量化新手 ] 爆米花 (8/998) dreamyeye 2012-04-16 2012-04-18 08:10:37 by zhongrl898
[Molpro/ ] Molcas 执照问题! (5/958) nwwolfchj 2012-04-14 2012-04-16 09:14:31 by 风间的记忆
[Gaussian] 有没有人用联想THinkCentre M8300s 作高斯计算? (4/1344) abing_1981 2012-04-13 2012-04-16 08:36:18 by abing_1981
[Gaussian] 生成焓计算 (1/1150) jingetiema61 2012-04-15 2012-04-15 21:51:59 by chiweijie
[Gaussian] 零点能的计算 (7/2891) jingetiema61 2012-04-13 2012-04-14 10:11:07 by lixiaocat
[Gaussian] 协同反应 前线轨道分析 (11/2525) nnipp 2012-04-10 2012-04-13 17:03:05 by nnipp
[其他] Jaguar软件是免费的吗? (7/1371) beanundersky 2012-04-11 2012-04-13 14:59:31 by beanundersky
[Gaussian] Gaussian09B01的TDDFT的频率计算是解析的还是数值的? (4/1413) coolrainbow 2012-04-12 2012-04-13 10:45:18 by lihb734
[Gaussian] 【求助】零点能校正的必要性 (16/5526) ZJboy 2011-02-26 2012-04-13 00:59:51 by ZJboy
[Gaussian] 301错误 (4/996) lei234 2012-04-11 2012-04-12 10:53:49 by 我的小名
[Gaussian] 生成焓的计算问题??? (1/1153) jingetiema61 2012-04-11 2012-04-11 17:22:20 by chiweijie
[Gaussian] 求助!!!求助!!!!求助!!!! (0/318) milanforza 2012-04-11 2012-04-11 17:07:07 by milanforza
[其他] 课题组聘请懂得量化计算的人员,做兼职也行 (7/2433) lionlian 2012-04-09 2012-04-11 09:05:17 by sciencechn
[其他] materials studio能计算二面角扭曲能嘛? (2/901) huixiecn 2012-04-10 2012-04-10 14:30:03 by huixiecn
[其他] 求助 (4/703) 767550995 2012-04-08 2012-04-10 11:42:22 by zt_chem
[Gamess/ ] [关贴]高斯极化率读取 (7/1822) xpzhang1988 2012-04-09 2012-04-10 09:23:43 by ewuyanfei
[量化新手 ] 【求助】MOPAC软件使用    ( 1 2 ) (13/1640) zxdjewett 2010-07-25 2012-04-10 09:12:27 by agent99
[Gaussian] 6-31g (3/1873) lei234 2012-04-08 2012-04-09 18:55:40 by lei234
[版务] 关于专家顾问工资发放 (VIP≥1000)(3/13) zzy870720z 2012-04-09 2012-04-09 18:32:47 by 小红豆
[其他] CdTe量子点 (3/837) 夏雨夏雨 2012-03-20 2012-04-09 18:27:15 by 314189338
[Gaussian] [关贴]L502在计算些什么··· (17/1786) Illusionist 2012-04-09 2012-04-09 16:50:54 by neu234
[量化图形 ] 两幅图不一样 (0/354) jingetiema61 2012-04-07 2012-04-08 21:10:55 by jingetiema61
[Gaussian] Gauss算BSSE用counterpoise要加opt关键词吗 (3/1177) kaluoyi2008 2012-04-07 2012-04-08 12:37:20 by 119243775
[Gaussian] 看看 我的文件计算静电势错在哪了 (6/1044) jingetiema61 2012-04-06 2012-04-07 16:51:25 by jingetiema61
[Gaussian] 【求助】过渡态能量竟然比反应物和产物还低 (9/3559) 569480531 2010-04-30 2012-04-07 09:51:01 by lixiaocat
[量化新手 ] 【求助】求针对某一量子化学计算方法的综述资料(论文或其他)能总结前人工作的 (11/2051) xushidang 2011-01-05 2012-04-06 20:43:36 by qiqiqiqi
[Gaussian] 如何分析自然原子电荷 (2/932) jingetiema61 2012-04-04 2012-04-05 16:57:51 by jingetiema61
[其他] [关贴]量子化学版FAQ更新,问题征集!    ( 1 2 3 4 ) (175/3975) gmy1990 2012-03-20 2012-04-04 11:00:42 by yjcmwgk
[NBO/AIM] nbo与aim (6/769) bird37 2012-03-31 2012-04-04 09:59:03 by yjcmwgk
[Gaussian] 关于计算前线轨道能量 计算 (2/1463) jingetiema61 2012-04-03 2012-04-04 00:41:24 by jingetiema61
[其他] 能量计算 (0/368) tuzi198711 2012-04-03 2012-04-03 14:17:44 by tuzi198711
[Gaussian] 502错误怎么解决? (2/595) lei234 2012-04-01 2012-04-02 10:22:00 by lei234
[其他] 今天愚人节 ,被小木虫涮了吗?    ( 1 2 ) (18/2061) 秋雨子 2012-04-01 2012-04-02 09:02:23 by emmaxue
[量化图形 ] 关于静电势的计算的疑问 (1/466) jingetiema61 2012-03-31 2012-03-31 17:43:47 by jingetiema61
[NBO/AIM] [关贴]化学键对应的AIM键临界点找不着 (9/3031) tiechong 2012-03-30 2012-03-31 14:39:09 by fatpig8832
[Gaussian] 请教详解B3LYP和MP2 (3/1450) lei234 2012-03-31 2012-03-31 11:11:37 by yalefield
[Gaussian] MD模拟图求解释 (6/1292) anna-80 2012-03-30 2012-03-30 23:59:01 by mchen10
[Gaussian] 【求助】键长键角等固定后的优化..悬赏30...【已经解决~感谢~】 (22/5368) 亍寞 2011-03-11 2012-03-30 15:55:27 by ldzh0531
[其他] 【求助】有没有人能告诉我这句话什么意思呢?谢谢 (11/925) POTATO_LIA 2011-03-10 2012-03-30 14:52:33 by 蓝色调调
[其他] 求助求助,紧急求助 (7/1421) 上官上官 2012-03-15 2012-03-30 12:27:37 by 上官上官
[Molpro/ ] 求分析计算失败原因! (2/854) ilxmc 2012-03-29 2012-03-30 12:27:23 by ilxmc
[Gaussian] gaussian Error termination via Lnk1e in /opt/gaussian/g09/l1002.exe (5/2698) chunchi77726 2012-03-27 2012-03-29 17:02:36 by chunchi77726
[其他] 中国科学院青岛生物能源与过程研究所模拟仿真团队“百人计划”兰峥岗研究员现公开招聘 (评阅+5) (1/926) 医无止境 2012-03-26 2012-03-29 15:53:23 by Joannaouc
[量化新手 ] 【求助】高斯运行出错了。 (12/2573) rongfu1937 2010-12-22 2012-03-29 12:52:39 by sxchen
[Molpro/ ] 大家帮我看一下这个组态的波函对称性? (5/1367) ilxmc 2012-03-27 2012-03-28 17:18:29 by ilxmc
[其他] 【求助】MOPAC2007教程!! (2/505) guodongfang 2011-04-01 2012-03-28 16:59:51 by zhou2009
[Linux应 ] 【求助】求助torque使用问题 (12/2208) mengfc 2011-03-26 2012-03-28 07:06:50 by sureserver
[Gaussian] Gaussian 输入出错! (4/1273) 小虫迷 2012-03-27 2012-03-27 19:04:01 by 小虫迷
[其他] 【求助】求助关于各杂化密度泛函在计算上适用性 计算结果优劣分析 (8/2550) Neoo 2010-09-15 2012-03-27 17:39:53 by zjsgdqz
[Gaussian] 【求助】GAUSSIAN出错 (3/1162) qijihaiyu 2010-10-11 2012-03-26 12:03:45 by leephy
[Gaussian] dipole moment derivative 怎麼計算 (1/876) chunchi77726 2011-07-13 2012-03-25 20:32:33 by rhxx
[Gaussian] 【经验】新手入g03w/g09w一句话经验-2011.11.1 (评阅+1) (9/1421) 星云4 2011-01-11 2012-03-25 07:30:35 by kaoyangentle
[Gaussian] 由晶体的CIF文件,我想用高斯做优化,大家能说说怎么做高斯的输入文件吗? (3/2773) yhaih52 2012-03-22 2012-03-24 17:01:23 by 老大3038
[Gaussian] 【讨论】菜鸟提问:量化计算和分子模拟的关系    ( 1 2 ) (11/2937) sunzhiguo 2010-05-17 2012-03-23 00:30:27 by agent99
[Gaussian] 【求助】关于氧化还原电势和电子亲和势的计算 (2/1319) qwerasdf2783 2011-01-08 2012-03-22 16:59:56 by nedved33
[Gaussian] 【求助】IRC出错 Convergence failure -- run terminated. (32/6145) renxingye 2010-12-29 2012-03-22 16:58:02 by nedved33
[Gaussian] 【讨论】各种泛函计算反应势垒,是否可以不考虑泛函对基态反应物分子几何优化的准确性    ( 1 2 ) (13/2674) 奔鲨 2010-10-31 2012-03-21 07:26:33 by ludeng8710
[Gaussian] No space left on device 怎么回事? (1/438) 小虫迷 2012-03-20 2012-03-20 22:10:11 by hakuna
[Gaussian] 怎么解决以下gaussian使用过程中出现的问题 (2/540) xhuama 2012-03-19 2012-03-20 14:48:27 by aimonkey
[量化新手 ] [关贴]计算分子间相互作用力 (4/1751) 椰风挡不住 2012-03-19 2012-03-20 14:18:35 by 椰风挡不住
[量化新手 ] 要开个关于计算化学的讲座,求建议、求素材 (2/432) Jasminer 2012-03-19 2012-03-20 13:25:47 by 马永涛的虫
[Gaussian] 【讨论】Gaussian09的内存控制很奇特?    ( 1 2 3 ) (28/3095) sculhf 2010-09-19 2012-03-19 22:25:35 by zml2009
[Gaussian] 过渡态搜索 (5/1210) wangyoucheng 2012-03-14 2012-03-19 09:55:42 by wangyoucheng
[量化图形 ] 【求助】怎么在gauss view 中画聚合物?    ( 1 2 ) (13/4544) xijiewei 2010-05-09 2012-03-19 06:07:00 by damihu2011
[Gaussian] 势阱中的小狗,努力翻越势垒,就是翻不过去,太可爱了(gif小动画)    ( 1 2 ) (14/2225) yjcmwgk 2012-03-15 2012-03-18 10:29:12 by 张璐虹
[其他] 【调查】有多少人在用Pauling分子模拟平台?效果如何?    ( 1 2 3 ) (20/1938) xiaowandouer 2010-10-14 2012-03-17 14:15:10 by youzhizhe
[Molpro/ ] 全国第二届理论与计算化学软件Molpro Molcas培训班    ( 1 2 ) (19/5159) kexueshi 2012-02-16 2012-03-15 21:35:30 by kexueshi
[Gaussian] 【求助】溶剂化效应计算 (2/1199) TaoB 2010-05-13 2012-03-14 17:48:04 by hlq3175
[个人文集] 念旧与Fortran (评阅+5) (QC强帖+1)(7/3195) yyqiao 2011-05-10 2012-03-14 09:09:25 by 泡泡咕咕龙
[ADF/Dal ] 求助 (1/382) liping888 2012-03-10 2012-03-13 09:05:20 by yoghurt117
[其他] 大家都来说说呗 (0/240) chiweijie 2012-03-10 2012-03-10 13:10:18 by chiweijie
[Gaussian] 【求助】ECD计算 (3/918) kekexiliwolf 2011-01-11 2012-03-10 11:32:54 by takeeasy123
[文章故事] 老美也有灌文章的,天下乌鸦一般黑啊 (4/1637) 学员f8qsBw 2012-03-08 2012-03-10 10:35:31 by Quan.
[其他] 【讨论】分子轨道理论在分析化学反应方面具有普适性吗? (2/568) mophyworld 2012-03-07 2012-03-09 22:14:30 by mophyworld
[其他] [关贴]晶体结构和优化结构的比较 (5/2299) tiechong 2012-03-09 2012-03-09 14:31:13 by jiewei
请问大家高斯怎么自学?那个自带练习都没有什么说明的。。。 (3/1094) 米小年 2012-03-07 2012-03-09 08:51:25 by tephoon78
[Gaussian] 【求助】nmr=GIAO问题 (8/3252) zxl102623 2010-12-21 2012-03-09 06:16:29 by 鱼妃
[其他] 【求助】求助,关于一个huckel分子轨道的问题 (1/436) 路基亚的暴诞 2010-08-30 2012-03-08 13:54:07 by 旺财小宇_HJY
[其他] 无聊了一会,决定把Pople放在轨道上....    ( 1 2 ) (10/1798) coolrainbow 2012-03-05 2012-03-08 11:51:32 by xiaomu01
[其他] L402算错后的修改方案; (0/245) woxiangfei 2012-03-07 2012-03-08 10:58:59 by woxiangfei
[其他] 毕业论文这样写可以吗? (1/472) piaoma 2012-03-07 2012-03-08 10:54:51 by ifmc1234
[Gaussian] 请教一些静电势的问题 (3/2529) mamafanfan 2012-03-07 2012-03-08 10:21:07 by zhou2009
[Gaussian] 关于Gaussian并行用的TCP-Linda软件及论坛上的Gaussian版本的linda可用性讨论 (4/2629) mophyworld 2012-03-02 2012-03-07 12:21:33 by mophyworld
[Gaussian] 【求助】用GaussianView打开.fchk文件画分子轨道图时出错了怎么办? (2/1236) yull1982 2010-05-24 2012-03-07 06:15:11 by yanglina062
[Molpro/ ] 【求助】有什么资料或书或文章可参考啊? (3/1131) 66jia66 2010-09-11 2012-03-06 03:45:18 by mchen10
[Gaussian] DFT-D派不厚道 (评阅+2) (4/1976) 鱼妃 2011-06-21 2012-03-05 08:58:32 by yflchx
[Gaussian] 讨论G3、G4、MP2、MP4、DFT和耦合波函数方法分别用于什么计算 (3/1717) kekemi_1127 2012-03-02 2012-03-03 22:25:12 by ?堨�
[Gaussian] 【求助】ubuntu中安装高斯    ( 1 2 ) (18/3418) yijianglan 2010-04-19 2012-03-03 12:33:27 by mtrhb027
[其他] 今年有哪些理论会议举行? (1/415) chujiajie 2012-03-02 2012-03-02 18:47:31 by hemaox
[Gaussian] 开壳层计算 (2/734) lixf 2012-02-29 2012-03-01 11:38:07 by lixf
[Gaussian] 关于State-averaged CASSCF (3/1659) sjsznh 2012-02-10 2012-02-27 21:26:06 by 飘逸110
[Gaussian] 关于键级和键长的疑惑 (9/2567) jingetiema61 2012-02-24 2012-02-27 10:16:46 by jingetiema61
[其他] 2012年第一期chemical review (评阅+3) (7/1612) tianlangxingaa 2012-01-13 2012-02-27 05:45:56 by Quan.
[Gaussian] Gaussian 09 C01比B01和A02有哪些功能和技术上的改进 (7/2536) tiancj 2012-02-23 2012-02-24 12:26:18 by yjcmwgk
[Gaussian] 换了方法,就找不到过渡态了? (5/1368) dogone 2012-02-23 2012-02-24 08:55:28 by quantumor
[其他] 欢迎关注——贵州大学高性能计算化学实验室GHPCC    ( 1 2 ) (评阅+3) (19/3848) gothicfat 2011-06-24 2012-02-23 14:04:09 by vinyo
[其他] 分子的HOMO和LUMO不是同一个位置,怎么分析这个分子与其他物质的反应? (5/1270) 278036903 2012-02-16 2012-02-23 12:35:33 by 278036903
[其他] 很奇怪! (1/301) gemma84 2012-02-22 2012-02-23 09:47:18 by 思雨G十年
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