24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅

管理团队 (金币库 106961 充值 )

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

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
623257/63首页上一页555657585960下一页
全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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] 售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急 jRl3mE6ddZGq 2026-08-04 刚刚
[Gaussian] 【求助】win7 64bit gaussian能不能运行 (7/1565) sunlong650 2010-07-01 2010-07-02 13:04:44 by kekexiliwolf
[其他] 【调查】学第一性原理的请投票,看看谁跟你是一个专业的. (0/210) cenwanglai 2010-07-02 2010-07-02 10:55:35 by cenwanglai
[量化新手 ] 【求助】过渡金属配合物中金属价电子结构与稳定性 (2/491) atu0 2010-05-16 2010-07-02 09:39:18 by jxzhao
[其他] 【求助】CO (评阅-2) (5/512) 伊铮 2010-06-29 2010-07-02 08:48:35 by 伊铮
[Gaussian] 【求助】NICS计算 (2/792) ww1987 2010-07-01 2010-07-02 00:01:39 by ww1987
[Gaussian] 【求助】[求助]优化过渡金属和配体化合物时，配体与金属总是分离开，急求问原因 (4/878) stewart1922 2010-07-01 2010-07-01 18:25:07 by xjyuefan
[Gaussian] 【求助】问下光谱旋律 (2/566) coolrainbow 2010-06-29 2010-06-30 21:04:59 by coolrainbow
[Gaussian] 【求助】三重激发能和最低三重态能量有什么区别吗？ (2/672) zzl7337 2010-06-29 2010-06-30 16:49:32 by sphaeroides
[量化新手 ] 【求助】the theoretical branching ratios (1/236) cxc521 2010-06-29 2010-06-30 15:39:37 by tiancj
[Gaussian] 【讨论】基组影响大的弱作用体系    ( 1 2 ) (10/756) gothicfat 2010-06-14 2010-06-30 12:49:23 by gothicfat
[Gaussian] 【求助】弱相互作用的体系有哪些    ( 1 2 ) (12/1825) gothicfat 2010-06-04 2010-06-30 12:48:48 by gothicfat
[Gaussian] 【求助】大家遇到过这种情况没？我悲剧了。。。    ( 1 2 3 ) (评阅+10) (24/1902) qzhaosdu 2010-06-29 2010-06-30 09:29:49 by bay__gulf
[Gaussian] 【讨论】请问以下量化参数如何计算？ (4/1172) vigaryang 2010-06-08 2010-06-29 22:02:28 by chongchong11
[Gaussian] 【求助】linux下的g03的批处理shell脚本的问题 (4/1192) piaoxue001 2010-06-29 2010-06-29 21:12:15 by piaoxue001
[Gaussian] 【求助】TDDFT计算中基组的问题 (4/1649) lightme36 2010-06-28 2010-06-29 12:40:50 by zhangmt
[Gaussian] 【求助】出现"fd = 4 readwa-readm"时程序自动终止! (1/311) vividelife 2010-06-09 2010-06-29 07:53:57 by vividelife
[ChemOff ] 【求助】chem3D中怎样得到空间位置坐标值 (2/2305) 梦到内河 2010-06-28 2010-06-28 22:56:43 by recoli
[ChemOff ] 【求助】高手快来指点指点啊，计算时方法参数设置问题 (5/1590) noeyedragon 2010-06-24 2010-06-28 22:55:42 by sunhaitao
[NBO/AIM] 【求助】NBO方法计算的结果与理论的竟然完全相反是怎么回事呢？    ( 1 2 ) (12/2249) happyly3882 2010-05-14 2010-06-28 22:00:16 by beefly
[其他] 【求助】文献机组不懂求指导！ (4/806) 3867826 2010-06-27 2010-06-28 15:55:49 by recoli
[量化图形 ] 【讨论】画球棍模型软件 (5/6043) opticxmu 2010-06-18 2010-06-28 13:05:36 by ter20
[量化图形 ] 【求助】Gview里面很多结果打不开，是不是在结果分析中可以添加一些功能，如何添加 (3/506) tangbaowei 2010-06-25 2010-06-28 13:03:58 by ter20
[NBO/AIM] 【求助】nrt 错误信息 (1/433) sand1314 2010-06-26 2010-06-28 10:52:27 by sand1314
[量化图形 ] 【求助】谁有Gaussian view5.08版本的介绍 (2/414) tangbaowei 2010-06-24 2010-06-28 10:29:31 by tangbaowei
[Gamess/ ] 【讨论】GAMESS 中 ZMT 的对称性问题 (0/780) snoopyzhao 2010-06-28 2010-06-28 09:51:54 by snoopyzhao
[Gaussian] 【求助】对称性不对，不收敛 (2/717) caozf 2010-06-28 2010-06-28 09:31:32 by ter20
[Gaussian] 【求助】Gaussian09计算的ROA以及GView的打开文件问题 (1/590) peterman 2010-06-26 2010-06-28 00:16:00 by peterman
[Gaussian] 【求助】双金属计算 那位大哥做过？ (5/585) 3867826 2010-06-26 2010-06-27 21:23:29 by 3867826
[Gaussian] 【求助】原子范德华半径计算 (2/1354) xiaowu787 2010-06-27 2010-06-27 19:36:45 by xiaowu787
[Gaussian] 【求助】势能曲线扫描    ( 1 2 ) (16/1213) xiaowu787 2010-06-24 2010-06-27 15:53:09 by xiaowu787
[Gaussian] 【讨论】gaussian优化中对游离小分子的处理 (0/458) agou8888 2010-06-27 2010-06-27 15:48:17 by agou8888
[Gaussian] 【求助】红外（关键词Freq）和核磁（关键词NMR）的结果怎样分析 (1/935) 小小笑 2010-06-04 2010-06-27 10:59:51 by zhaoxia2501
[量化图形 ] 【求助】gaussview打开出现错误 (4/1449) 我思固我在 2010-05-28 2010-06-27 10:50:04 by liuzhengjun0427
[Gaussian] 【求助】菜鸟求知赝势基组 (3/1881) zzl7337 2010-04-30 2010-06-27 09:54:21 by donghua397
[量化新手 ] 【讨论】四甲基硅烷对称性到底是啥？ (4/1120) snoopyzhao 2010-06-26 2010-06-26 22:00:20 by snoopyzhao
[量化图形 ] 【求助】Gview里面的势能曲线如何打开的 (4/720) tangbaowei 2010-06-25 2010-06-26 20:51:24 by ter20
[Gaussian] 【求助】静电势参数计算 (1/595) shaojp808 2010-06-26 2010-06-26 19:00:25 by sobereva
[NBO/AIM] 【求助】nbo 5.0 官方手册 (3/862) sand1314 2010-06-26 2010-06-26 17:07:10 by sand1314
[Gaussian] 【求助】linux系统下gaussian计算 (4/1339) sunlong650 2010-06-26 2010-06-26 16:13:11 by hzfish
[其他] 【求助】switch-NLO (1/393) sunxiuxin 2010-06-25 2010-06-26 15:38:03 by sunxiuxin
[Gaussian] 【求助】NMR (1/330) zhaoxia2501 2010-06-25 2010-06-26 11:01:16 by zhaoxia2501
[量化图形 ] 【求助】我怎么不能保存动画？    ( 1 2 ) (12/1461) fanchen021 2010-01-14 2010-06-26 10:28:31 by ter20
[量化图形 ] 【求助】windows7下的gaussianview (4/1317) jhliyi 2010-06-15 2010-06-26 10:19:46 by ter20
[Gaussian] 【求助】gaussian09的.fchk文件读取错误 (1/568) ter20 2010-06-26 2010-06-26 09:59:02 by ter20
[Gaussian] 【求助】共面问题 (2/951) ww1987 2010-06-25 2010-06-26 02:10:02 by zhangmt
[NBO/AIM] 【求助】natural bond order    ( 1 2 ) (11/1494) sand1314 2010-06-23 2010-06-26 00:20:28 by sand1314
[其他] 【讨论】电子结构的作用？ (评阅+2) (1/372) 375642546 2010-06-25 2010-06-25 17:29:39 by 375642546
[其他] 【求助】二茂铁的内坐标怎么写————急求 (3/538) dundun1011 2010-06-22 2010-06-25 14:31:29 by yyx19840628
[其他] 【讨论】非线性光学的纯理论文章投稿 (2/480) lengyan2723 2010-06-24 2010-06-25 10:59:03 by linhua0402313
[量化图形 ] 【求助】在Gaussian03所带的练习和例题中所得计算在Gview3.07版本中打不开是怎么回事 (0/277) tangbaowei 2010-06-25 2010-06-25 10:52:06 by tangbaowei
[Gaussian] 【讨论】计算NOx在分子筛的反应机理基本步骤 (0/173) tangbaowei 2010-06-25 2010-06-25 10:48:32 by tangbaowei
[Gaussian] 【求助】Bad dimensions in UnPcck. (0/186) 569480531 2010-06-25 2010-06-25 10:07:32 by 569480531
[Gaussian] 【求助】优化结果 (7/1311) caozf 2010-06-13 2010-06-25 09:09:15 by 250260882
[Gaussian] 【求助】Gaussian输出的时候分子方向可不可以不沿z轴啊 (5/902) yeliya201 2010-06-23 2010-06-24 22:57:07 by qzhaosdu
[其他] 【讨论】linux 技巧：使用 screen 管理你的远程会话 (评阅+2) (8/1110) erylingjet 2010-06-23 2010-06-24 22:24:26 by bay__gulf
[Multiwfn] 【理论】zhou2009原创的6个教程    ( 1 2 ) (评阅+2) (11/2952) yjcmwgk 2009-10-14 2010-06-24 21:46:52 by fanyongming
[NBO/AIM] 【求助】NBO轨道分析中的Donor和Acceptor (4/1919) ZCY2009 2010-04-28 2010-06-24 20:13:45 by niuwenyu86
[Gaussian] 【讨论】关于GaussSum得到的DOS (6/1087) sculhf 2010-04-20 2010-06-24 15:55:57 by 贾贾
[Gaussian] 【求助】gaussian 紫外红外结果处理 (0/598) caozf 2010-06-24 2010-06-24 15:55:35 by caozf
[Gaussian] 【求助】CIS和TDDFT比较 (4/1716) qwerasdf2783 2010-06-21 2010-06-24 10:20:18 by yling10
[Gaussian] 【求助】Small interatomic distances encountered (0/1827) oldelf 2010-06-24 2010-06-24 09:59:49 by oldelf
[Gaussian] 【求助】计算机的内存扩展到了8GB还是不能用CCSD（T）方法计算算单点能，怎么回事呢？    ( 1 2 ) (13/2159) happyly3882 2010-06-23 2010-06-24 08:05:03 by suntao1982
[Gaussian] 【求助】如何改变初始波函数猜测 (1/728) iacwj03 2010-06-23 2010-06-23 22:31:55 by beefly
[Gaussian] 【求助】请问 基态和激发态的 原子电荷是怎么计算出来的？ (1/427) sunhaitao 2010-06-21 2010-06-23 20:41:26 by quantum999
[Molpro/ ] 【求助】诚心请教Molpro中活化空间的设置方法 (3/1385) coolrainbow 2010-06-21 2010-06-23 19:02:57 by tiancj
[Gaussian] 【求助】关于虚频的几个问题 (1/614) piaoxue001 2010-06-23 2010-06-23 17:27:45 by coolrainbow
[Gaussian] 【求助】IRC的输入命令 (5/844) qijihaiyu 2010-06-05 2010-06-23 17:09:10 by 20902006
[Gaussian] 【求助】gaussian 03能不能使用09产生的CHK文件 (2/418) tiechong 2010-06-23 2010-06-23 16:48:12 by ybyygu
[其他] 【讨论】求助 (0/203) 大水牛3377 2010-06-23 2010-06-23 15:23:30 by 大水牛3377
[Gaussian] 【求助】画图 (3/407) sunlong650 2010-06-23 2010-06-23 11:53:57 by Cybertron
[Gaussian] 【求助】关于scan (6/1116) maxinyan09 2010-06-22 2010-06-23 11:09:55 by forestwolf9291
[Gaussian] 【求助】如何处理极化率数据 (5/1261) 贾贾 2010-06-21 2010-06-22 21:19:46 by haijunniu
[Gaussian] 【求助】gaussian计算时，自旋密度的理解？ (1/774) lixue510 2010-06-22 2010-06-22 20:50:44 by yjcmwgk
[Gaussian] 【求助】IRC跑着9999错误了？ (0/205) 20902006 2010-06-22 2010-06-22 17:25:00 by 20902006
[其他] 【求助】HOMO，HOMO-1，HOMO-2的区别 (4/3986) yumou01 2010-06-22 2010-06-22 17:22:36 by noeyedragon
[Gaussian] 【求助】irc曲线问题 (3/759) 250260882 2010-06-17 2010-06-22 13:15:39 by 3867826
[其他] 【求助】哪里有免费的机时可以申请? (3/464) tiechong 2010-06-22 2010-06-22 13:01:04 by 3867826
[Gaussian] 【求助】我从MS建模时发现beta zeolites是五簇的，而我有一篇文献是六簇的，请问是怎� (0/241) tangbaowei 2010-06-22 2010-06-22 11:02:19 by tangbaowei
[Gaussian] 【求助】Linux下gaussian09安装问题请教 (6/2199) 新世纪 2010-06-21 2010-06-22 10:25:47 by zml2009
[Gaussian] 【求助】chk文件转换    ( 1 2 ) (18/2324) 越走越远 2010-06-17 2010-06-22 06:56:19 by dreamyeye
[Gaussian] 【讨论】基态和激发态的mulliken 原子电荷 怎么看出？ (3/1058) sunhaitao 2010-06-05 2010-06-21 17:32:10 by sunhaitao
[其他] [关贴]【讨论】JPC太衰了 (4/903) coolrainbow 2010-06-21 2010-06-21 17:30:37 by Miracle922
[Gaussian] 【求助】关于homo-lumo (2/730) maxinyan09 2010-06-21 2010-06-21 15:38:13 by wang0912302
[Gaussian] 【求助】mp2算溶剂单点出错 (0/449) liweiyi198 2010-06-21 2010-06-21 15:32:41 by liweiyi198
[HyperCh ] 【求助】hyperchem里苯环上怎么画虚线配位键 (7/3874) monoxide 2010-06-12 2010-06-21 13:28:42 by heyo_123
[Gaussian] 【求助】Ti的赝势基组 (7/1358) tandz 2010-06-18 2010-06-21 07:48:17 by tandz
[Gaussian] 【转载】2009年计算类的几个杂志的IF (评阅+5) (4/856) coolrainbow 2010-06-20 2010-06-20 15:44:15 by qzhaosdu
[Gaussian] 【求助】RedHat 提交高斯计算任务,出错错误,求救 (8/1312) erylingjet 2010-06-15 2010-06-20 12:14:59 by pdce218
[Gaussian] 【求助】关于写关键字 (4/1249) caozf 2010-06-17 2010-06-20 12:08:29 by pdce218
[Gaussian] 【求助】6-31G(P*)是6-31+g(p) 吗? (2/503) Hansongtao 2010-06-20 2010-06-20 11:51:14 by pdce218
[版务] 各位专家，辛苦了，领4-5两个月的工资！:)    ( 1 2 ) (15/1313) yzcluster 2010-06-02 2010-06-19 23:30:29 by abbott
[其他] [关贴]【讨论】关于量化中电子剥离能    ( 1 2 ) (评阅+3) (13/1255) yangjie0512 2010-06-18 2010-06-19 15:40:18 by yangjie0512
[Gaussian] 【求助】如何计算第一超极化率 (2/680) 贾贾 2010-06-18 2010-06-19 11:51:08 by 贾贾
[Gaussian] 【求助】能隙 HOMU-LUMO (5/1627) zhaideming 2010-06-15 2010-06-19 10:19:57 by noeyedragon
[Gaussian] 【求助】问个初级问题。出错的原因是？ (4/727) gonemrc 2010-06-07 2010-06-19 08:22:35 by gonemrc
[Gaussian] 【求助】G03中cosmo的计算 (0/561) grape_0805 2010-06-18 2010-06-18 22:40:07 by grape_0805
[Gaussian] 【求助】布尔兹曼 分布 (0/682) caurabbit 2010-06-18 2010-06-18 20:33:04 by caurabbit
623257/63首页上一页555657585960下一页
相关版块跳转
查看