24小时热门版块排行榜    

CyRhmU.jpeg

管理团队 (金币库 106926 充值 )

主管区长:
月只蓝小红豆
主管版主:
zhou2009paramecium86

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 2025冷门绝学什么时候出结果 zixuanyu 2025-12-06 刚刚
[Gaussian] 量子化学好学么? (0/526) Plantmannr 2014-06-17 2014-06-17 11:23:57 by Plantmannr
[其他] 消除七个虚频的方法    ( 1 2 3 ) (评阅+5) (20/2367) woxiangfei 2012-10-27 2014-06-17 05:33:54 by skysky112211
[Gaussian] [专家] 用Gabedit旧版本显示fchk文件的轨道有BUG (5/906) beefly 2013-10-28 2014-06-16 20:21:24 by 我的小名
[Gaussian] 高斯09W这样的电脑配置 可以不? (5/2038) Maggie.zhou 2014-06-15 2014-06-16 20:05:41 by fzliyang
[ADF/Dal ] Dalton-2013安装小记 (评阅+3) (2/1591) zhangguangping 2014-06-16 2014-06-16 17:46:10 by ggdh
[Gaussian] 【求助】请问高斯计算中所加极化函数的指数值在哪可查到??? (4/1340) piaoxue001 2010-07-22 2014-06-16 17:17:57 by wankunming
[其他] 有人参加了太原的量子化学会议么? (4/735) skywyy2011 2014-06-13 2014-06-15 07:59:51 by spriteup
[Gaussian] 【求助】把LANL2TZ(f)加到混合机组里面,怎么加? (6/2888) 0502114073 2010-08-31 2014-06-12 13:51:19 by tjuZidan
[量化新手 ] 量化算机理,从能垒角度解释实验中产率高低问题 (5/1682) yangyan19890 2014-06-08 2014-06-10 20:19:43 by yangyan19890
[Gaussian] 电子转移反应的 始态和终态 如何得到? (2/492) broken1999 2014-06-05 2014-06-09 20:13:41 by broken1999
[Gaussian] 用gaussian计算得到的数据,可不可以得到解吸温度 (0/216) traoxin 2014-06-07 2014-06-07 22:15:13 by traoxin
[Gaussian] 荧光发射波长的计算 (0/917) lzhhz 2014-06-06 2014-06-06 14:48:10 by lzhhz
[Gaussian] 三种初始结构得到三种不同的优化结构    ( 1 2 ) (11/1446) lzhhz 2014-06-01 2014-06-06 06:37:10 by qdykswang
[Gamess/ ] 算吸收光谱的时候用Gamess指定跃迁会快很多吗 (1/389) 绍敏郡主 2014-06-05 2014-06-05 21:57:40 by 血性红魔
[Gaussian] 求各研友指点 (0/209) renzhiyong 2014-06-05 2014-06-05 17:22:20 by renzhiyong
[Multiwfn] 最新版的Multiwfn中,有没有加入功能 计算 电子转移积分(电子转移耦合矩阵元Vab)? (2/974) broken1999 2014-06-05 2014-06-05 14:34:33 by broken1999
[Molpro/ ] Molpro2012.1p13在openSUSE 10.2上安装的曲折历程 (6/3123) zhangguangping 2014-05-30 2014-06-02 23:34:12 by zhangguangping
[其他] 一个演示自旋本征函数的软件 (评阅+5) (2/646) coolrainbow 2014-05-17 2014-05-29 18:45:50 by 九层楼
[量化新手 ] 过渡态寻找,重新优化出错 (2/886) 荒野求生 2014-02-07 2014-05-29 13:57:46 by lecai820
[Gaussian] 【求助】吸收和发射光谱 (9/1535) yling10 2010-07-22 2014-05-28 17:28:32 by ztyztya
[Gaussian] gG09计算荧光的问题 (7/1695) lzhhz 2014-05-26 2014-05-28 13:22:47 by ZDBWHZ
[Gaussian] 【讨论】SOMO轨道和HOMO,LUMO的区别 (5/6066) CKX 2009-07-10 2014-05-27 08:28:17 by 心菲馨晨
[量化新手 ] 【转载】转载《读文献的技巧》-与量子化学无关,但是与我们每一个人都有关    ( 1 2 3 ) (评阅+2) (23/2688) yjcmwgk 2010-09-28 2014-05-27 06:16:07 by 银月之星
[Multiwfn] Multiwfn 2013年暑期培训班感想与杂谈    ( 1 2 3 4 5 ) (44/4974) sobereva 2013-09-18 2014-05-25 14:36:22 by missducksong
[版务] [关贴]********版主评阅线(2012年12月)***有问题PM版主*** (0/319) cenwanglai 2012-11-06 2014-05-23 08:18:43 by cenwanglai
[Gaussian] 【求助】irc文件出错求助 (5/1763) dreamyeye 2011-01-14 2014-05-22 17:14:24 by castorsunqq
[其他] 【求助】关于相对论效应 (5/1661) mmjjmmjj 2010-10-28 2014-05-22 14:16:40 by sunrongwei
[其他] 偶尔冒个泡,吐个槽 (4/744) 寒雨人生 2014-05-20 2014-05-22 01:22:50 by beefly
[Gaussian] 能级差问题 (6/722) 111222000 2014-05-20 2014-05-21 12:08:23 by 绍敏郡主
[个人文集] 【coolrainbow个人文集】实验化学家,计算化学家和理论化学家    ( 1 2 ) (评阅+10) (QC强帖+1)(15/2851) coolrainbow 2010-07-03 2014-05-21 08:39:24 by ptf6
[Gaussian] 【求助】关于LACV3P**基组的设置 (7/2967) baiyang2000 2010-06-19 2014-05-21 08:14:25 by 怡飘的云彩
[量化图形 ] 【求助】这种静电势图怎么画出来的?尤其左侧的数值坐标 (4/3608) shangjing 2010-07-21 2014-05-20 08:33:18 by sobereva
[Gaussian] 【求助】三重激发态寿命该怎么计算? (4/2179) mikerjay 2011-03-03 2014-05-18 20:12:21 by ztyztya
[量化新手 ] 【求助】预测激发态寿命    ( 1 2 3 ) (评阅+2) (20/2497) wanguangli 2010-04-29 2014-05-18 20:08:56 by ztyztya
[Gaussian] 【求助】紧急求助gaussview复制时出现failed to read fragment file怎么办啊? (5/1515) rongfu1937 2010-12-16 2014-05-18 06:43:13 by 小酒窝6688
[量化新手 ] GUASS新手求教 (0/272) liaojinglun 2014-05-17 2014-05-17 10:15:21 by liaojinglun
[其他] 高端的量子化学暑期学校 (3/1126) jiangning198511 2014-02-28 2014-05-15 19:21:22 by 彩虹的约定
[量化新手 ] 求前线轨道理论的专著 (35/1962) zhuhuaxue 2014-05-14 2014-05-15 07:53:52 by lujun2910
[Gaussian] test (4/453) 绍敏郡主 2014-05-13 2014-05-15 07:51:44 by lujun2910
[其他] 【求助】怎样用Gaussian软件求算吸附能? (8/2891) konglingqian 2010-09-04 2014-05-14 16:54:12 by dead_king
[Gaussian] 【调查】高斯计算,你算过的最大体系有多少个基函数?    ( 1 2 ) (评阅+3) (10/1916) xiaowandouer 2010-10-14 2014-05-14 15:03:47 by 留住过往
[Gaussian] 为什么在过渡态中,所有的原子的自然电荷之和不为零? (2/351) liweiyi123456 2014-05-13 2014-05-13 22:22:25 by liweiyi123456
[其他] Mean spherical approximation(平均近似球模型 )怎么计算    ( 1 2 3 ) (24/1477) s345538842 2014-05-13 2014-05-13 07:29:12 by mlanqiang
[Gaussian] [关贴]Gaussian小白,关于高斯的小问题,请教各位大神 (6/1240) 请国米与 2014-05-12 2014-05-12 21:25:50 by meatball1982
[Gaussian] 为啥这个老出错呀? (4/531) jzl2009111 2014-05-10 2014-05-11 20:00:37 by jzl2009111
[其他] 关于一维势阱波函数推导的疑惑    ( 1 2 ) (14/2122) 枫寒 2014-05-05 2014-05-08 22:16:02 by physics.song
[Gaussian] 【心得体会】forrtl: severe (174): SIGSEGV, segmentation fault occurred问题的解决 (评阅+3) (0/7249) Tonny_wang 2014-05-08 2014-05-08 18:19:02 by Tonny_wang
[文章故事] 这样的文章算一稿多投吗 (3/1168) damao4361556 2014-05-06 2014-05-08 18:07:45 by 日后不说
[Gaussian] 关于鬼原子,请问文献中的这句话是什么意思? (7/1980) 绍敏郡主 2014-05-03 2014-05-07 14:56:06 by candy雅雅04
[其他] 清华大学招聘博士后(表面与界面科学/技术) (评阅+5) (17/1495) mtb03 2011-11-21 2014-05-07 05:28:02 by yujingui
[Gaussian] 【求助】TS过渡态总是L301错误,我要哭了~~~ (评阅+1) (12/2281) lixiaocat 2011-04-14 2014-05-06 07:00:31 by zszjn
[量化新手 ] 计算激发态的时候用的是50-50 nstates=10 (2/982) 小范范1989 2014-05-03 2014-05-05 09:50:54 by 茕茕恭煮
[Gaussian] 关于质子化构型的一点小疑问 (1/467) 奇奇猪 2014-04-28 2014-05-01 08:31:27 by jiewei
[Gaussian] G09 的 l103内坐标错误你是要闹哪样? (0/461) qyyos 2014-04-30 2014-04-30 10:54:33 by qyyos
[Gaussian] scfcyc=n,l502错误,能实现从第n个scf开始重新计算吗?用restart可以吗? (0/366) 宛石js 2014-04-28 2014-04-28 23:22:27 by 宛石js
[Gaussian] 请问高斯09中G3MP2-RAD方法如何输入? (1/513) yangxinyeah 2014-04-26 2014-04-28 21:26:34 by youyno
[Gaussian] 对同一分子做RCIS(Root=1)opt freq和RCIS(Root=2)opt freq最后得到的光谱不同? (0/297) 火之舞 2014-04-26 2014-04-28 09:17:48 by 火之舞
[Semi-em ] 请问从1万个同分异构体中海选出能量最低的应该怎么操作啊 (9/1519) 绍敏郡主 2014-04-26 2014-04-27 17:59:38 by 血性红魔
[量化图形 ] 关于Isosurface value 单位的问题 (3/2465) 416726641 2014-04-26 2014-04-26 22:07:24 by sobereva
[Gaussian] 优化及频率分析中对称性的问题 (0/425) fzliyang 2014-04-26 2014-04-26 02:37:01 by fzliyang
[Gaussian] 焓变 活化能 键离解能 能垒 反应速率 的巩固 求教 (14/5325) maowenxue 2011-07-21 2014-04-25 19:00:24 by yurivivi
[Gamess/ ] Gamess并行运算    ( 1 2 ) (13/1697) sujialing 2014-04-23 2014-04-24 20:56:32 by 信之1973
[Gaussian] 请问高斯计算能量时5D和6D关键字的问题 (5/2061) 绍敏郡主 2014-04-24 2014-04-24 19:54:23 by 绍敏郡主
[文章故事] 科学与学科 (2/534) 绛珠仙草娇娇 2014-04-20 2014-04-24 15:25:38 by yalefield
[个人文集] openmpi安装 (1/936) hzfish 2014-04-02 2014-04-24 09:23:37 by czyzsu
[Gaussian] 路径 Pa催化 K2CO3 (0/229) 白衣踱江 2014-04-23 2014-04-23 15:32:12 by 白衣踱江
[Gaussian] 对称性对频率分析的影响 (0/333) fzliyang 2014-04-23 2014-04-23 14:18:43 by fzliyang
[Gaussian] G09输出out文件打开出错,菜鸟求助。。。 (7/2131) luckone2013 2013-04-08 2014-04-23 11:01:28 by yu947937636
[Multiwfn] 电子的定域性与相关穴:文/Sobereva First release: 2011-Jul-12 (4/829) zhuyunfy 2014-04-21 2014-04-22 11:01:17 by sobereva
[量化图形 ] 【求助】GaussView5.0不能读取fchk文件 (7/3047) ter20 2010-07-05 2014-04-20 18:54:06 by beyond2013
[Gaussian] M062x方法适合算氢键嘛~ (8/3170) 郝玉蕾 2014-04-17 2014-04-19 15:03:09 by wanguangli
[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 ) (12/2017) chinatongue 2010-06-04 2014-04-19 08:19:08 by Brutallus
[Gaussian] test (1/308) 绍敏郡主 2014-04-17 2014-04-17 20:21:15 by userhung
[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) (19/3674) 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? (2/479) 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? (4/632) janetin 2011-02-28 2014-04-16 08:10:02 by 阿佳water
[文章故事] Computational and Theoretical Chemistry的模板 (4/1085) 科比无敌 2014-04-14 2014-04-15 20:29:28 by 科比无敌
[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 (2/363) fanhongxiang 2014-04-14 2014-04-15 09:32:32 by fanhongxiang
[量化新手 ] 紫外吸收光谱 (2/483) shw4155 2014-04-10 2014-04-13 10:25:34 by nwwolfchj
[Gaussian] 结构优化固定一部分,优化另一部分该怎么做呢? (0/233) 1014104472 2014-04-12 2014-04-12 08:50:55 by 1014104472
[量化新手 ] density=scf什么意思。新手不明白,望指点 (2/1084) 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。 (10/2560) 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 (18/3767) 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... (6/1611) z5476t4508 2010-07-29 2014-04-11 17:00:52 by 茕茕恭煮
[Gaussian] gaussian09计算时,输出文件只读到坐标,这是怎么回事啊?    ( 1 2 ) (13/1585) 1014104472 2014-04-09 2014-04-10 18:03:18 by 1014104472
[Gaussian] 量子化学计算,接收快,见刊快,IF比较低的有哪些 (1/463) 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 (5/1160) 小范范1989 2014-04-09 2014-04-09 19:03:37 by 小范范1989
[Gaussian] NMR,惨死在l1002 (8/1379) cavediger 2014-04-09 2014-04-09 18:48:42 by 无为之人
[Gaussian] 【求助】请教有关应用高斯软件优化分子结构时的问题 (6/2217) zhyang8385 2010-12-22 2014-04-09 15:48:44 by tengyun1989
[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) (10/2402) yalefield 2012-06-14 2014-04-09 14:12:21 by lc_tw
[量化新手 ] 量子化学计算里面的经验算法和半经验算法怎么讲?有什么区别? (0/895) hanpeng972 2014-04-09 2014-04-09 10:08:38 by hanpeng972
[Gaussian] gaussian的轨道系数问题 (0/1241) cavediger 2014-04-08 2014-04-08 17:16:20 by cavediger
[Gaussian] 计算灌水的期刊有哪些 (1/597) 科比无敌 2014-04-07 2014-04-07 20:58:55 by sobereva
[量化新手 ] 什么是饱和吸收?什么是反饱和吸收? (0/2811) 小范范1989 2014-04-07 2014-04-07 08:01:48 by 小范范1989
[Multiwfn] 均匀电子气动能密度与当前实际体系动能密度的对比 (1/866) zhuyunfy 2014-04-05 2014-04-05 23:59:48 by sobereva
[Multiwfn] Journal of Computational Chemistry 2012, 33, 580–592文中公式(2)和(3) (2/449) zhuyunfy 2014-04-05 2014-04-05 20:49:02 by zhuyunfy
[Multiwfn] Journal of Computational Chemistry 2012, 33, 580–592文中公式 (1/528) zhuyunfy 2014-04-05 2014-04-05 19:46:46 by sobereva
[量化新手 ] 突然疑惑一个问题 (1/314) psfan 2014-04-03 2014-04-04 13:19:10 by yjcmwgk
[其他] test (1/287) 绍敏郡主 2014-04-01 2014-04-02 22:12:05 by 绍敏郡主
相关版块跳转
查看