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
北京石油化工学院2026年研究生招生接收调剂公告

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
19065186/191首页上一页184185186187188189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] 343求调剂085601 要努力学习x 2026-04-04 刚刚
[其他] 【求助】哪里有免费的机时可以申请? (3/434) 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� (0/211) tangbaowei 2010-06-22 2010-06-22 11:02:19 by tangbaowei
[Gaussian] 【求助】Linux下gaussian09安装问题请教 (6/2013) 新世纪 2010-06-21 2010-06-22 10:25:47 by zml2009
[Gaussian] 【求助】chk文件转换    ( 1 2 ) (18/2003) 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？ (3/1001) sunhaitao 2010-06-05 2010-06-21 17:32:10 by sunhaitao
[其他] [关贴]【讨论】JPC太衰了 (4/874) coolrainbow 2010-06-21 2010-06-21 17:30:37 by Miracle922
[Gaussian] 【求助】关于homo-lumo (2/640) maxinyan09 2010-06-21 2010-06-21 15:38:13 by wang0912302
[Gaussian] 【求助】mp2算溶剂单点出错 (0/429) 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 (7/3676) monoxide 2010-06-12 2010-06-21 13:28:42 by heyo_123
[Gaussian] 【求助】Ti的赝势基组 (7/1235) 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) (4/796) 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 (8/1146) erylingjet 2010-06-15 2010-06-20 12:14:59 by pdce218
[Gaussian] 【求助】关于写关键字 (4/1040) caozf 2010-06-17 2010-06-20 12:08:29 by pdce218
[Gaussian] 【求助】6-31G(P*)是6-31+g(p) 吗? (2/457) 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 ) (15/1137) 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) (13/1132) 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 (2/646) 贾贾 2010-06-18 2010-06-19 11:51:08 by 贾贾
[Gaussian] 【求助】能隙 HOMU-LUMO (5/1412) 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？ (4/645) gonemrc 2010-06-07 2010-06-19 08:22:35 by gonemrc
[Gaussian] 【求助】G03中cosmo的计算 (0/538) grape_0805 2010-06-18 2010-06-18 22:40:07 by grape_0805
[Gaussian] 【求助】布尔兹曼 分布 (0/651) caurabbit 2010-06-18 2010-06-18 20:33:04 by caurabbit
[Gaussian] 【求助】求Gaussian 03 E01 linux x64 (3/749) raidentony 2010-06-15 2010-06-18 20:13:02 by faqianliu
[Gaussian] 【求助】输入的结构坐标 (1/286) caozf 2010-06-18 2010-06-18 16:12:07 by yjcmwgk
[Gaussian] 【求助】IRC能量计算问题求助 (2/1111) liujodan 2010-06-18 2010-06-18 14:55:34 by zhangmt
[Gaussian] 【求助】gaussian计算IR谱图的纵坐标Epsilon有什么含义啊 (4/1985) bingyu8011 2010-05-13 2010-06-18 10:08:46 by bingyu8011
[Gaussian] 【讨论】Aug-cc-pVTZ-PP基组的用法 (4/3539) dukelr 2010-06-17 2010-06-18 10:05:22 by qzhaosdu
[Gaussian] 【讨论】自由水如何处理？ (0/221) agou8888 2010-06-17 2010-06-17 22:02:20 by agou8888
[Gaussian] 【求助】在linux下安装高斯的问题 (8/1998) vallen 2009-10-02 2010-06-17 20:38:54 by zhangmt
[Gaussian] 【求助】求问一下高斯势能面扫描716错误 (0/540) NUPT 2010-06-17 2010-06-17 19:11:23 by NUPT
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的partial charge distribution图？谢谢！ (1/675) ZhangXH 2010-06-16 2010-06-17 17:21:07 by libaozhen
[量化新手 ] 【求助】正确的初始结构是如何建立的？ (3/700) Hansongtao 2010-06-16 2010-06-17 16:58:16 by yyx19840628
[Gaussian] 【求助】哪位大侠投过 JCC 的期刊啊，帮忙给个主页的链接吧，多谢！ (8/5321) 子橙 2010-06-08 2010-06-17 15:16:31 by 子橙
[Molpro/ ] 【求助】关于Molpro的计算结果 (3/1125) hairan 2010-06-15 2010-06-17 14:18:19 by chrinide
[Turbomo ] [关贴]【求助】turbomole并行的问题    ( 1 2 ) (10/2146) sikasun 2010-04-16 2010-06-17 14:17:01 by pwzhou
[量化图形 ] 【求助】Gaussview可以直接导入Chem3D保存的Gauss/Gif文件吗？ (7/5852) gucz_xj 2010-06-15 2010-06-17 02:26:26 by gucz_xj
[Gaussian] 【求助】BSSE计算出错 (0/425) S07111072 2010-06-16 2010-06-16 15:35:25 by S07111072
[Gaussian] 【讨论】各位虫子们的高斯都是在windows 还是在linux下运行的 (9/2349) tiechong 2009-09-07 2010-06-16 15:23:13 by 王中学
[Gaussian] 【求助】软件问题 (4/486) hedan1215 2010-06-15 2010-06-16 14:38:28 by yyx19840628
[Gaussian] 【求助】L9999报错 (7/2030) Hansongtao 2010-06-15 2010-06-16 14:22:24 by yjcmwgk
[Gaussian] 【求助】如何用高斯03计算并绘制有机分子的局部电荷分布图？ (0/994) ZhangXH 2010-06-16 2010-06-16 13:34:27 by libaozhen
[Gaussian] 【求助】Gaussian计算求助，价值帖赠送金币    ( 1 2 ) (12/1985) lyy880530 2010-06-09 2010-06-16 09:17:08 by yufengjiayou
[Gaussian] 【求助】L1报错 (4/930) Hansongtao 2010-06-15 2010-06-16 08:49:55 by Hansongtao
[Gaussian] 【求助】单点能计算结果中的SCF的单位是Hartree吗? (3/725) Hansongtao 2010-06-14 2010-06-15 23:03:07 by 奔鲨
[Gaussian] 【求助】FRE 和OPT FRE计算结果 (5/777) jhliyi 2010-06-15 2010-06-15 15:50:42 by jhliyi
[Gaussian] 【求助】BSSE计算时出现这样的提示该如何解决？ (2/418) gnli 2010-06-14 2010-06-15 14:05:56 by hzfish
[Gaussian] 【求助】HOMU-LUMO 能隙的问题 (1/1103) zhaideming 2010-06-15 2010-06-15 13:06:11 by yjcmwgk
[量化图形 ] 【求助】怎么用GV建晶体结构算它的声子谱 (0/284) 哥是传说 2010-06-15 2010-06-15 11:05:48 by 哥是传说
[Gaussian] 【求助】求计算葡萄糖OH、CH键能的方法 (0/719) Hansongtao 2010-06-15 2010-06-15 10:41:41 by Hansongtao
[Gaussian] 【求助】关于Ground electronic state的SG的正负判断 (2/594) csfn 2010-06-14 2010-06-14 23:18:23 by beefly
[Gaussian] 【求助】优化后将断开的键连上，是否影响优化结果（在Gaussian view中） (4/1153) Hansongtao 2010-06-14 2010-06-14 22:22:38 by hlma_ustc
[Gaussian] [关贴]【求助】寻找过渡态的问题 (8/1495) lucky560 2010-06-10 2010-06-14 14:59:25 by piaoxue001
[量化新手 ] 【求助】反应物优化出错 (4/761) hedan1215 2010-06-13 2010-06-14 13:14:16 by viger87
[量化新手 ] 【求助】程序停在L103 (1/529) hedan1215 2010-06-14 2010-06-14 11:28:20 by yjcmwgk
[Gaussian] 【求助】CI coefficient expansion (1/374) xiaogang06 2010-06-13 2010-06-13 22:29:18 by lihb734
[Gaussian] 【求助】IRC计算问题 (1/518) liujodan 2010-06-12 2010-06-12 22:49:24 by erylingjet
[Gaussian] 【求助】mulliken轨道分析和nbo轨道分析有什么区别？ (0/809) domilar 2010-06-12 2010-06-12 17:52:12 by domilar
[Gaussian] 【求助】请问如何用高斯计算原子A上的homo lumo分量大小和电子云密度分量 (2/1387) wdali 2010-06-07 2010-06-12 15:44:14 by domilar
[Gaussian] 【求助】分子A和B的opt+freq结果不同 (2/941) liuxianlv 2010-06-11 2010-06-12 13:17:52 by qzhaosdu
[Gaussian] 【求助】基态和激发态的 MILLIKEN 原子电荷 (0/276) sunhaitao 2010-06-12 2010-06-12 11:20:04 by sunhaitao
[Gaussian] 【求助】HOMO -LUMO 基态-激发态 (4/3765) sunhaitao 2010-06-11 2010-06-12 11:19:07 by sunhaitao
[Gaussian] 【讨论】IRC计算 (2/360) 270948882 2010-06-11 2010-06-12 10:51:26 by 250260882
[Gaussian] 【讨论】IRC (3/704) hedan1215 2010-06-11 2010-06-11 21:20:32 by 20902006
[Gaussian] 【求助】分子中各原子的电负性模拟 (3/714) 我思固我在 2010-06-10 2010-06-11 20:19:18 by coolrainbow
[量化新手 ] 【求助】过渡态能量 (4/641) wdsy158 2010-05-24 2010-06-11 19:56:24 by jghe
[Gaussian] 【求助】请问MP2方法是不是属于有限场方法的一种呢 (1/831) lmxue 2010-06-11 2010-06-11 19:54:52 by jghe
[Gaussian] 【求助】对称分子如何完美构建    ( 1 2 ) (13/2112) penta8165 2010-06-10 2010-06-11 18:44:56 by penta8165
[量化新手 ] 【求助】求图解量子化学书 (1/399) zongwww 2010-06-11 2010-06-11 15:02:23 by 467266420
[Gaussian] 【求助】高斯计算高对称性分子轨道有问号    ( 1 2 ) (11/2202) dreamyeye 2010-06-08 2010-06-11 13:17:01 by ggq0216
[Gaussian] 【求助】优化基本问题 (6/622) hedan1215 2010-06-08 2010-06-11 11:45:57 by xiafuting
[Gaussian] 【求助】频率计算输出文件中何处是零点振动能？ (1/845) Hansongtao 2010-06-11 2010-06-11 11:39:17 by xiafuting
[SAPT/AO ] 【其他】关于sapt2008安装的问题 (4/955) piaoma 2009-12-18 2010-06-11 09:27:29 by coolrainbow
[Gaussian] 【资源】【软件】GaussSumexe-2.1.0 软件--分子轨道DOS (10/2040) Miracle922 2010-06-09 2010-06-11 08:24:35 by qianyang
[Gaussian] 【求助】linux系统下的操作 (4/801) sunlong650 2010-06-10 2010-06-10 23:29:51 by zhangmt
[量化新手 ] 【求助】伽马射线源 (1/605) xiaojack 2010-06-10 2010-06-10 22:12:05 by sigmax
[Gaussian] 【求助】请教：三线态卡宾计算用什么方法比较好？ (2/1056) qzhaosdu 2010-06-09 2010-06-10 21:11:35 by 467266420
[Gaussian] 【经验】QM/MM的一个源码，有兴趣的可以研究一下 (1/401) hakuna 2010-06-10 2010-06-10 19:21:06 by Roseshu
[Gaussian] 【求助】LUMO上有一个成键轨道说明什么？ (0/387) vallen 2010-06-10 2010-06-10 18:59:05 by vallen
[NBO/AIM] 【求助】大家帮忙看看这个分子，NBO分析出来的有点问题。 (0/306) qzhaosdu 2010-06-10 2010-06-10 15:53:28 by qzhaosdu
[ChemOff ] 【求助】求助，以下物质的结合能是多少？ (1/776) eclab-sxx 2010-06-08 2010-06-10 08:49:14 by eclab-sxx
[Gaussian] 【求助】关于IRC的能量问题    ( 1 2 ) (13/1903) qufushifan 2010-05-18 2010-06-10 07:14:25 by zhangmt
[Gaussian] 【求助】gaussion怎么写卡宾的能量运算程序？ (8/1266) holysong 2009-12-07 2010-06-09 19:41:23 by qzhaosdu
[量化图形 ] 【求助】谁有关于分子振动模式描述课件啊 (0/321) haibo66878779 2010-06-09 2010-06-09 18:04:02 by haibo66878779
[Gaussian] 【求助】如何计算还原电势 (0/1001) qwerasdf2783 2010-06-09 2010-06-09 16:40:20 by qwerasdf2783
[其他] 【求助】有人用过AOmix软件没有 (0/483) Roseshu 2009-03-18 2010-06-09 16:07:36 by Roseshu
[关贴]【求助】急寻SAPT2006安装使用说明书 (1/350) tsqlin 2008-11-15 2010-06-09 16:01:36 by hzw2008
[Gaussian] 【求助】推荐几个用高斯做电池方面的牛人 (0/224) 3867826 2010-06-09 2010-06-09 15:55:33 by 3867826
[Gaussian] 【讨论】【讨论】理论对实际体系的反映？？ (评阅+1) (1/278) coolrainbow 2010-06-09 2010-06-09 14:56:22 by 467266420
[其他] 【牛人写牛文】一篇措辞异常强硬的JPCB    ( 1 2 ) (19/2324) yjcmwgk 2010-06-05 2010-06-09 14:25:42 by cathy-zhang7777
[HyperCh ] 【讨论】如何提高计算速度 (0/498) zmshen 2010-06-09 2010-06-09 14:21:55 by zmshen
[Gaussian] 【求助】生成三线态卡宾的过渡态的自旋多重度的设置 (3/1557) auybv 2010-06-06 2010-06-09 13:36:56 by qzhaosdu
[Gaussian] 【求助】怎样评价相互作用能 (2/273) 焱烈8128 2010-06-08 2010-06-09 12:41:46 by cathy-zhang7777
[量化新手 ] 【求助】请问想计算分子间作用力用那个软件 (4/1967) llong 2010-06-08 2010-06-09 12:20:13 by llong
[Gaussian] 【求助】【求助】高斯问题 (7/1439) jujiao201060 2010-06-04 2010-06-09 11:16:12 by jujiao201060
[Gaussian] 【求助】b3lyp/6-31g*优化时无错误提示中断    ( 1 2 ) (10/1814) 越走越远 2010-06-08 2010-06-09 10:04:39 by 越走越远
[Gaussian] 【求助】结合能的计算问题 (0/1026) eclab-sxx 2010-06-08 2010-06-08 22:34:24 by eclab-sxx
[量化新手 ] 【分享】【书籍】量子化学 唐敖庆    ( 1 2 3 ) (+6) (评阅+2) (29/2784) 30599910 2009-11-25 2010-06-08 22:23:24 by 盈盈一水间
[Gaussian] 【求助】有关TaNb的文献两篇 (0/175) 长乐未央 2010-06-08 2010-06-08 21:31:37 by 长乐未央
[Gaussian] 【绘图】有关TaNb的文献两篇 (0/105) 长乐未央 2010-06-08 2010-06-08 21:29:43 by 长乐未央
[量化新手 ] [关贴]【求助】CASINO计算过程中如何暂停 (1/414) jxx0108 2010-06-02 2010-06-08 15:15:28 by zhangjuan84
19065186/191首页上一页184185186187188189下一页
相关版块跳转
查看