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[热点] AI论文写作工具:是科研加速器还是学术作弊器? 13721054213 2025-12-06 刚刚
[量化新手 ] 【求助】求助极化子,双极化子,孤子相关资料? (1/423) erinic 2010-11-03 2012-10-16 12:19:21 by damihu2011
[文章故事] 求一本入门级 量子化学 的书籍 (11/2041) SPYchemistry 2012-04-21 2012-10-15 16:31:33 by 在水一方853
[Gaussian] 关于高斯计算BDE问题 (5/1185) 111222000 2012-10-09 2012-10-14 11:13:53 by 111222000
[其他] 用turbomole模拟的时候出现了nan的错误怎么办 (0/199) qxd568910294 2012-10-11 2012-10-11 22:23:11 by qxd568910294
[Gaussian] 【求助】Al6 cluster求助!    ( 1 2 ) (12/905) wang0912302 2010-07-28 2012-10-11 15:25:36 by yuanzhiqin.119
[Gaussian] 【求助】如何将电脑联在一起做高斯计算 (10/1958) junjun131407 2010-11-30 2012-10-11 15:10:32 by liguanghua
[Gaussian] 【求助】如何计算有机小分子的三重态能级(T1-S0)?    ( 1 2 ) (12/5074) xtdut 2009-11-06 2012-10-11 12:23:25 by gxj617
[Gaussian] 【求助】如何计算线性分子的Renner-Teller效应 (QC强帖+1)(4/1351) mojie1987 2011-01-24 2012-10-11 05:27:38 by luqing6879
[Gaussian] 势能面扫描用半经验或分子力场来可以吗? (3/968) weifengytfh 2012-10-09 2012-10-10 22:30:56 by 游子8921
[Gaussian] 高斯计算出错 (8/616) 111222000 2012-10-10 2012-10-10 22:06:51 by 111222000
[Gaussian] 觉得应该搞个“Gaussain运行错误合辑”指出具体错误的含义、原因以及解决办法 (8/823) killer287612 2012-10-08 2012-10-10 10:14:12 by wanguangli
[Gaussian] 高斯计算中分子轨道问题 (6/2564) 312080310 2012-04-11 2012-10-09 21:55:22 by ZJboy
[量化新手 ] 【求助】Hammett常数 (6/802) 浮萍 2010-05-09 2012-10-09 18:24:13 by 浮萍
[NBO/AIM] 【讨论】NBO分析的一点点讨论 (13/2317) wang0912302 2010-11-25 2012-10-09 13:13:53 by 小热胖胖
[Gaussian] 11122 (0/248) jingetiema61 2012-10-09 2012-10-09 10:47:57 by jingetiema61
[Gaussian] 高斯版本问题 (0/335) 111222000 2012-10-08 2012-10-08 17:14:27 by 111222000
[Molpro/ ] Molpro中MRCI级别参考系数的区别 (3/1472) physics7778 2012-09-28 2012-10-08 10:15:47 by lishengzhou
[ChemOff ] MOPAC2009在ChemOffice 2010中装好了不能用的问题 (1/908) lant06 2012-05-25 2012-10-06 17:26:55 by qianfp
[Gaussian] 绝热电离能和垂直电离能 (2/2649) kent1022 2012-10-03 2012-10-05 11:58:46 by kent1022
[Gaussian] 内存设置的问题 (0/293) kent1022 2012-10-03 2012-10-03 23:32:29 by kent1022
[其他] 《J Mol Graph Mod》这个杂志咋了?编辑部罢工了吗? (1/465) yjcmwgk 2012-10-01 2012-10-03 13:38:21 by hakuna
[Gaussian] 有人用gaussian 09 B01版本做过激发态(S1)的优化吗? (4/643) rebeccamee 2012-09-18 2012-10-02 08:47:34 by pwzhou
[Gaussian] 【讨论】用GO3做TD-DFT优化激发态怎么弄 (20/2670) renxingye 2011-02-27 2012-09-29 18:22:19 by beefly
[NBO/AIM] 【求助】AIM2000结果之分析指定原子信息 (3/661) sophia_999 2010-08-26 2012-09-29 18:12:28 by 喻儿在线
[版务] 【其他】密度泛函小卒,全身心回归咱们量化版    ( 1 2 3 ) (评阅+10) (22/1064) yjcmwgk 2010-09-28 2012-09-28 18:51:00 by 小红豆
[Gaussian] 【求助】TD-DFT 优化求救 (7/2059) snoopyzhao 2010-05-27 2012-09-28 14:04:05 by yangwenpeng
[其他] 现在小木虫的图标改的跟苍天录一样 (8/492) 雨晨田木 2012-09-25 2012-09-28 09:46:34 by daisy143
[Gaussian] 【求助】激发态计算出错    ( 1 2 ) (12/1826) lixiaona158 2010-07-22 2012-09-26 22:03:14 by ZJboy
[其他] 在ACS中如何实现结果中搜素? (1/298) zhouwohua 2012-09-16 2012-09-26 21:09:13 by luolun2008
[Gaussian] 关于分子静电势MEP? (0/920) 小山丫丫 2012-09-22 2012-09-26 21:08:18 by 小山丫丫
[Gaussian] cbsq计算生成韩的问题 (4/327) 111222000 2012-09-25 2012-09-26 13:43:24 by 111222000
[Gaussian] 溶剂选择 (4/453) 佳佳8905 2012-09-21 2012-09-26 08:51:46 by wang_dan1990
[Gaussian] 【求助】同样的初始结构,为什么不同的自旋多重度优化出来的结构相差很大啊    ( 1 2 3 ) (21/2324) shenhaige 2010-03-14 2012-09-26 08:38:50 by wang_dan1990
[Gaussian] 关于SMD计算溶剂化能 (9/1170) wenxianliu 2012-09-24 2012-09-25 23:18:03 by chesterliu
[Gaussian] 高斯精确能量计算问题 (4/509) 111222000 2012-09-23 2012-09-25 20:36:12 by 111222000
[文章故事] JPOC 好中不? (1/1437) 左转单车 2012-09-24 2012-09-25 20:05:19 by 飞行鸟
[Gaussian] 【求助】拉曼强度的问题 (3/747) henuhaog 2010-06-15 2012-09-25 17:09:52 by yangwenpeng
[量化新手 ] Mn空间群及坐标求助 (1/529) luobenhua 2010-08-12 2012-09-25 15:39:47 by jiaonahappy
[Gaussian] 求助G03 C.02版本软件 (3/406) 111222000 2012-09-22 2012-09-23 22:41:36 by jinyanzi20
[Gaussian] 高斯中为自旋向上和向下的分别指定不同的基组。 (6/1047) zhangguangping 2012-09-22 2012-09-23 14:45:33 by zhangguangping
[HyperCh ] NW Chem 处理 二阶非线性系数 (2/650) sunhaitao 2012-09-22 2012-09-22 21:54:19 by dfjk-123
[Semi-em ] 【求助】高斯半经验问题请教 (6/1916) donghua397 2010-07-19 2012-09-22 00:28:13 by sobereva
[量化图形 ] gaussview3.7调节二面角的问题 (6/1869) ValYu 2012-05-18 2012-09-21 13:48:03 by gujing136
[Gaussian] 激发态与能量计算后的前线轨道 (10/1719) andy_d 2011-06-07 2012-09-21 09:40:46 by ZJboy
[量化新手 ] 【求助】知道分子结构能能画出分子构型吗    ( 1 2 ) (12/1015) haiyanliu 2010-09-14 2012-09-21 08:37:03 by manson1998
[量化新手 ] 求教 HNCO 异氰酸的MO Diagram 怎么画? (0/571) 学员MT7lia 2012-09-21 2012-09-21 02:07:22 by reiggger
[Gaussian] 富勒烯异构体 自旋多重度 确定问题?有坐标。第一激发态呢? (5/804) cquccc 2012-09-18 2012-09-20 18:37:10 by gujing136
[量化新手 ] 有关振动频率 (0/346) dreamyeye 2012-09-14 2012-09-17 13:43:14 by dreamyeye
[Gaussian] 半经验计算CPU的利用率低 (3/418) quantumor 2012-09-15 2012-09-17 08:52:40 by quantumor
[Gaussian] 关于高斯版权问题 (6/1705) 111222000 2012-09-16 2012-09-17 08:19:33 by 111222000
[量化新手 ] 如何判断过渡态是否合理? (14/2092) 余东海 2012-08-08 2012-09-16 11:23:13 by 洪水晴天
[Gaussian] 【讨论】关于ONIOM计算的问题    ( 1 2 ) (13/1391) x7511413 2010-10-07 2012-09-14 14:31:34 by zkz124535
[Gaussian] 关于键级的问题 (9/1754) 111222000 2012-09-12 2012-09-14 08:37:35 by 111222000
[其他] 【求助】哪位高人讲一下遗传算法啥意思?书本看不懂啊! (6/1481) cfty 2009-10-10 2012-09-14 06:17:13 by wangsx230
[Gaussian] BPA 光催化 (0/187) lei234 2012-09-13 2012-09-13 16:26:17 by lei234
[Gaussian] 含频极化率 (2/274) xxjiang 2012-09-11 2012-09-13 09:57:24 by liqx
[量化新手 ] 特定分子振动的不可约表示 (5/1835) dreamyeye 2012-09-12 2012-09-13 00:12:07 by beefly
[其他] 请教 (2/212) liping888 2012-09-11 2012-09-12 11:27:37 by liping888
[文章故事] 大家帮忙看一下意见 (14/964) 0502114073 2012-09-08 2012-09-09 14:27:44 by 轩辕重出江湖
[Gaussian] 高斯irc计算非正常结束 (4/1270) lei234 2012-09-06 2012-09-08 12:38:00 by taoyunwen
[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? (6/1857) foreverpanda 2011-04-13 2012-09-07 13:04:05 by 虫尾巴
[Gaussian] 【求助】gaussian 计算出错    ( 1 2 ) (13/2149) zhaoxia2501 2010-05-29 2012-09-07 07:37:45 by lishijunzong
[Gaussian] gaussian未进行优化计算后,分子构型发生变化 (3/1100) xxjiang 2012-09-03 2012-09-06 14:16:06 by 飞行鸟
[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 ) (19/3223) yangxinyeah 2010-11-06 2012-09-06 07:11:43 by ZJboy
[Gaussian] 【求助】gaussian怎么做PED分析?或有其他免费软件可以做吗? (6/757) 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 ) (11/2150) yjcmwgk 2010-09-22 2012-09-04 01:57:49 by wcj668899
[Gaussian] 【讨论】计算化学博士进    ( 1 2 3 4 5 ) (46/4818) sunlong650 2010-06-23 2012-09-03 17:34:58 by kobe6777
[Gaussian] 计算机群计算gaussian (14/956) 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) (18/2630) flyingfish00 2010-05-16 2012-09-03 06:55:55 by yjcmwgk
[其他] The 21th Conference on Current Trends in Computational Chemistry (21th CCTCC) (13/850) lifeycc 2012-08-30 2012-09-02 11:24:03 by lifeycc
[Gaussian] 关于团簇电离能及Homo轨道的一些问题 (3/660) 312080310 2012-08-14 2012-09-01 13:23:59 by wangf44
[Gaussian] 请教关于高斯频率计算的问题 (4/712) 111222000 2012-08-31 2012-09-01 08:34:14 by 111222000
[Gaussian] 【求助】Gaussian09作业中断,可否接着断点继续计算?    ( 1 2 ) (11/2965) xmdxn 2010-10-15 2012-09-01 06:28:04 by 飞行鸟
[其他] 静态DFT计算除了总能,能得到其他的本征能量么? (18/2189) scnlong 2012-08-27 2012-09-01 00:09:44 by superrice
[Gaussian] [关贴]什么是exciton-coupled theory??? (0/272) sangym 2012-08-28 2012-08-31 19:23:44 by sangym
[Gaussian] Error Message #2006 Can't create file Temp input file 'GXX.INP' (0/8082) yhaih52 2012-08-31 2012-08-31 12:49:02 by yhaih52
[Gaussian] 关于频率的计算 (6/1229) xxjiang 2012-08-29 2012-08-31 11:15:19 by xxjiang
[其他] 面对这样的评审意见,做计算的怎么办。 (3/544) sandf 2012-08-29 2012-08-31 07:59:15 by xinzhi
[其他] 有没有系统介绍构建力场参数的书??????????????? (0/247) xiaowandouer 2012-08-10 2012-08-30 19:46:57 by xiaowandouer
[Linux应 ] 一个scsi盘一个raid盘的分区问题 (0/347) kingleaves 2012-08-24 2012-08-30 19:30:52 by kingleaves
[其他] Gaussian计算(?)+实验文章一篇(2012,PNAS),跟酸雨有关(l链接帖) (0/245) cenwanglai 2012-08-18 2012-08-30 19:25:08 by cenwanglai
[NBO/AIM] NBO轨道计算与弥散函数 (0/625) ZJboy 2012-08-19 2012-08-30 19:23:48 by ZJboy
[Gaussian] RMS gradient (0/691) lyacqb 2012-08-28 2012-08-30 19:21:12 by lyacqb
[量化新手 ] 求助偶极矩计算以及分子轨道成分分析 (1/515) damao4361556 2012-08-29 2012-08-30 19:20:23 by damao4361556
[其他] 有没有从计算转向实验的同学 (评阅+3) (12/1432) baiyang2000 2011-11-09 2012-08-30 18:27:58 by ai19870113
[其他] 二三流学校为什么很少开设理论与计算化学的研究?    ( 1 2 ) (11/2256) 鱼妃 2012-08-29 2012-08-30 16:39:02 by 寒雨人生
[其他] 【原创】有五月底参加在合肥举办的第十一届全国量子化学会议的吗?    ( 1 2 ) (13/1390) guolianshun 2011-03-30 2012-08-30 09:53:55 by sqh929
[其他] 【讨论】再说“理论与计算化学”这个专业    ( 1 2 3 ) (25/3579) qzhaosdu 2011-04-13 2012-08-30 05:25:37 by hawk20092009
[NBO/AIM] NBO计算用的基组是否必须和结构优化时的基组一致? (2/714) vigaryang 2011-07-30 2012-08-29 18:58:55 by luoronggen
[量化新手 ] 为什么很少见到有人做光催化反应路径的呢? (5/967) qzhost 2012-08-25 2012-08-28 09:45:47 by daisy143
[Gaussian] 富奎指数 (4/535) lyacqb 2012-08-27 2012-08-27 14:35:02 by lyacqb
[Gaussian] GV画分子结构式,已经调好的键角键长,再插入一些基团的时候会发生变化 (2/709) xiangxiang1 2012-07-28 2012-08-27 10:23:53 by xiangxiang1
[Gaussian] 【求助】动态二阶极化率 (6/837) nanasj 2010-10-09 2012-08-26 18:03:43 by nanasj
[Gaussian] 【求助】请问高斯用有限场FF计算非线性系数 (4/630) chenxiankai 2010-04-26 2012-08-26 07:17:48 by xxjiang
[量化新手 ] 【求助】这个irc曲线正常吗? (16/2528) 书万里 2011-04-14 2012-08-25 13:31:28 by 书万里
[Gaussian] 请问国内有哪些课题组gaussian比较出名的? (17/2978) zhuangzk 2012-08-20 2012-08-24 18:40:32 by zhuangzk
[Molpro/ ] 各位为什么选择molpro? (4/1225) zhuangzk 2012-08-20 2012-08-24 17:07:44 by wangf44
[其他] 挖苦讽刺哲学家,这是科学家的共性?还是费恩曼先生的个性? (7/1254) yjcmwgk 2012-08-22 2012-08-24 12:58:34 by dreamyeye
[Gaussian] Gaussian计算在环境化学领域的应用(JACS, 2012) (5/761) cenwanglai 2012-08-20 2012-08-23 21:34:44 by tiechong
[量化新手 ] [关贴]历尽坎坷,文章终于扔出去了,这是我迄今为止最坎坷的一篇文    ( 1 2 3 ) (评阅+30) (130/8670) yjcmwgk 2011-05-13 2012-08-22 11:41:57 by yjcmwgk
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