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 106963 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
19073191/191首页上一页186187188189190191
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] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-04 刚刚
[Gaussian] 【讨论】怎样用高斯计算物质的pka    ( 1 2 ) (10/4461) penghcp 2010-04-27 2010-04-29 13:24:24 by yjcmwgk
[Gaussian] 【求助】gaussian 计算带负电模型 (1/393) agou8888 2010-04-29 2010-04-29 13:12:48 by ggdh
[Molpro/ ] 【分享】Geim的石墨烯 nature上的论文 (0/769) gocsjn 2010-04-29 2010-04-29 13:07:19 by gocsjn
[Gaussian] 【求助】找aldol反应的过渡态 (2/591) fawnpku 2010-04-25 2010-04-29 12:57:13 by LuPeng5366
[其他] 【有奖活动】关于J.Phys.Chem.Letter的收稿偏好 (6/2280) yjcmwgk 2010-04-28 2010-04-29 11:20:00 by xiaqiying
[Gaussian] 【求助】GAUSSIAN EO1(win)版本的并行问题    ( 1 2 ) (13/2095) yanmingsun18 2010-03-16 2010-04-29 10:57:20 by 小虫迷
[量化图形 ] 【讨论】怎么处理用gview得到的三维图 (3/924) kekexiliwolf 2010-04-26 2010-04-29 08:55:07 by kekexiliwolf
[Gaussian] 已解决，谢谢：含钯络合物高斯计算条件 (4/1181) lihong7lin 2010-04-20 2010-04-29 04:36:50 by fooo
[量化新手 ] 【求助】O3的薛定谔方程表达式，及每一项的物理意义 (4/3905) checc 2010-01-04 2010-04-28 19:32:13 by cy2003
[Gaussian] 【讨论】DFT方法属不属于从头算？    ( 1 2 ) (13/4667) gaoyp0114 2010-04-26 2010-04-28 16:45:55 by dragonli
[量化新手 ] 【求助】有关电荷分布的计算 (3/670) shalene 2010-04-26 2010-04-28 16:31:53 by dragonli
[Gaussian] 【求助】关于scan    ( 1 2 ) (10/1692) mikesnow 2010-04-21 2010-04-28 16:29:06 by dragonli
[Gaussian] 【求助】阴离子电荷补偿方法 (0/392) agou8888 2010-04-28 2010-04-28 15:49:41 by agou8888
[Gaussian] 【求助】请问这是什么错误，应该怎么办呢 (0/650) lislll 2010-04-28 2010-04-28 15:09:02 by lislll
[Gaussian] 【求助】Unable to project occupied orbitals ! (1/3377) 569480531 2010-04-26 2010-04-28 13:56:15 by 569480531
[量化新手 ] 【求助】偶极距 (0/210) 求学者@凤子 2010-04-28 2010-04-28 12:36:55 by 求学者@凤子
[其他] 【经验】宝德服务器服务极差！ (评阅+1) (9/2084) tcclab 2010-04-16 2010-04-28 12:12:09 by psfan
[量化图形 ] 【求助】我的gaussian view为何启动报错 (1/770) Hansongtao 2010-04-28 2010-04-28 12:00:54 by sculhf
[Gaussian] 【求助】如何用gaussian view画出单糖椅式构像的直立键和平伏键? (0/420) Hansongtao 2010-04-28 2010-04-28 10:46:30 by Hansongtao
[Molpro/ ] 【求助】molpro 如何保持对称性优化几何结构 (2/1791) suntao1982 2010-04-20 2010-04-28 10:07:34 by ccyb
[Gaussian] 【求助】如何输入文件的坐标中设出单糖椅式构像的直立键和平伏键？ (1/460) Hansongtao 2010-04-28 2010-04-28 09:56:30 by heyo_123
[Gaussian] 【求助】高斯能不能模拟有机分子与矿物晶面的作用呢？ (金币≥1)(4/47) 端木青 2010-04-26 2010-04-28 09:44:24 by 王中学
[Gaussian] 【求助】静电势 (2/469) 15200505003 2010-04-27 2010-04-28 09:39:12 by 王中学
[其他] 【求助】NH3分子是C3v对称吗，其振动模式和频率是多少？ (3/2132) lplunanjing 2010-04-27 2010-04-28 06:22:19 by beefly
[Gaussian] 【求助】氧化还原电势怎么计算 (2/2446) lfengxia82 2010-04-26 2010-04-28 00:24:02 by galaxyqtm
[Gaussian] 【讨论】同一种方法，不同基组，算出的结果差别很大 (1/578) tiechong 2010-04-27 2010-04-27 22:44:47 by recoli
[ADF/Dal ] 【求助】ADF中BP86泛函的不足？ (0/1243) YYTDD1124 2010-04-27 2010-04-27 20:36:13 by YYTDD1124
[Gaussian] 【求助】请问ADF中BP86泛函在计算过渡金属时有什么不足？ (0/422) YYTDD1124 2010-04-27 2010-04-27 20:34:58 by YYTDD1124
[量化新手 ] 【求助】双键中为什么不能两个都是pi键？ (评阅+1) (8/2062) fangyongxinxi 2010-04-27 2010-04-27 19:31:49 by 550102616
[ADF/Dal ] 【讨论】从输出文件如何得到体系的总能量 (7/1058) sculhf 2010-03-31 2010-04-27 19:04:27 by paopao1122
[ADF/Dal ] 【求助】SCF和几何不收敛问题 (5/2999) qlihytc 2010-01-11 2010-04-27 19:00:54 by paopao1122
[量化图形 ] 【求助】富勒烯画图！ (3/676) ww1987 2010-04-27 2010-04-27 18:11:56 by bay__gulf
[Gaussian] 【求助】IRC完成后对前后两个结构点进行优化时，遇到这样的问题怎么办 (0/450) gnli 2010-04-27 2010-04-27 16:33:51 by gnli
[其他] 【求助】关于CO2气氛下Fe2O3(0001)面哪种切面比较稳定 (0/382) hexx621 2010-04-27 2010-04-27 16:20:22 by hexx621
[Gaussian] 【求助】关于双cpu8核计算机运行gaussian的设置问题。    ( 1 2 ) (18/3624) zzhenry 2009-05-09 2010-04-27 15:18:50 by 小虫迷
[Gaussian] 【求助】linux系统下gaussian计算 (1/524) sunlong650 2010-04-27 2010-04-27 09:22:53 by 王中学
[量化新手 ] 【求助】势能面交叉点 (1/645) tuzi198711 2010-04-27 2010-04-27 08:33:23 by 3867826
[Gaussian] 【求助】用ONIOM的大侠请进 (1/359) sunzhiguo 2010-04-08 2010-04-26 22:19:26 by ZCY2009
[量化图形 ] 【求助】GaussView读取优化的chk文件 (6/2194) 求学者@凤子 2010-04-06 2010-04-26 20:03:38 by 端木青
[Gaussian] 【求助】torbmole问题 (1/416) zzl7337 2010-04-21 2010-04-26 18:58:44 by pwzhou
[其他] 【求助】急求Molecular Modeling Pro V6软件 (0/463) canghaike 2010-04-24 2010-04-26 17:12:26 by canghaike
[量化新手 ] 【求助】关于过渡态 (0/626) mikesnow 2010-04-26 2010-04-26 17:10:22 by mikesnow
[Gaussian] 【求助】求助一个非常基本的问题 (1/363) 丛中笑 2010-04-26 2010-04-26 16:32:35 by pwzhou
[ChemOff ] 【求助】chem3D画图 (4/2018) wcz2008 2010-04-25 2010-04-26 15:37:20 by wcz2008
[Gaussian] 【求助】如何打开Gaussian Z -matrix format的文件 (4/912) 天下为公5592 2010-04-26 2010-04-26 12:08:01 by viger87
[其他] 【求助】Journal of Computational Chemistry投稿求助 (1/471) zlding 2010-04-26 2010-04-26 11:28:04 by shalene
[Gaussian] 【求助】scan求助 (8/1283) kekexiliwolf 2010-04-25 2010-04-26 09:43:36 by lightme36
[量化新手 ] 【求助】选题指导 (3/614) tuzi198711 2010-04-24 2010-04-26 08:08:09 by tuzi198711
[量化新手 ] 【求助】苯环上碳原子的净电荷 (2/471) 15200505003 2010-04-25 2010-04-25 22:39:04 by viger87
[Gaussian] 【求助】chk 文件转换 (4/1710) caozf 2010-04-21 2010-04-25 22:01:19 by yjcmwgk
[Gaussian] 【原创】ylmf-os(ubuntu9.10)gaussian03c02 & gaussview3.09 (2/372) 吴大为 2010-04-24 2010-04-25 19:04:43 by heyo_123
[Gaussian] 【讨论】初始构象对优化结果的影响 (8/941) kekexiliwolf 2010-04-21 2010-04-25 17:21:24 by kekexiliwolf
[量化新手 ] 【求助】求C20和C36结构参数 (4/1328) qida 2010-04-25 2010-04-25 11:25:46 by bay__gulf
[Gaussian] 【求助】VEA垂直电子亲和势    ( 1 2 ) (10/1950) zhaoxia2501 2010-04-23 2010-04-24 21:49:34 by zhaoxia2501
[量化新手 ] 【求助】谁会势能曲线拟合 (7/1799) shinee 2010-04-13 2010-04-24 17:12:23 by mengfc
[Gaussian] 【求助】计算正常么 (8/1037) lihong7lin 2010-04-23 2010-04-24 14:28:03 by 3867826
[Gaussian] 【求助】HOMO和LUMO值是读取绝对值吗？ (4/2446) yiren86 2010-04-22 2010-04-23 22:04:58 by yiren86
[Gaussian] 【求助】关于躬等重金属的计算 (2/360) sunlong650 2010-04-23 2010-04-23 21:16:19 by zhangmt
[Gaussian] 【求助】在集群中用gaussian要做那些设置？？？ (5/1162) heyo_123 2010-03-31 2010-04-23 21:01:55 by bluewhale
[Gamess/ ] 【求助】./lked 后提示 没有algnci.o (3/581) lyfxie8607 2010-04-13 2010-04-23 20:39:16 by bluewhale
[Gaussian] 【讨论】热力学动力学数据是如何得到的 (2/449) cxc521 2010-04-23 2010-04-23 17:16:56 by cxc521
[量化新手 ] 【求助】这种图怎么做的啊？ (2/384) CKX 2010-04-23 2010-04-23 15:53:41 by yalefield
[量化图形 ] 【求助】ChemCraft读ADF的TAPE21问题！ (1/672) wtscrystal 2010-04-23 2010-04-23 14:41:25 by heyo_123
[其他] 【求助】大家做CCSD计算都用什么软件？ (3/1036) yinwei_li 2010-04-22 2010-04-23 14:33:20 by beefly
[Gaussian] 【求助】No pseudopotential on this center (2/2475) lihong7lin 2010-04-23 2010-04-23 13:08:15 by lihong7lin
[ChemOff ] 【求助】如何利用chem3D计算NMR和IR? (0/1320) yaoxue042 2010-04-23 2010-04-23 08:46:01 by yaoxue042
[Gaussian] 【求助】键能的分解 (5/1379) yjcmwgk 2010-04-22 2010-04-23 04:11:45 by fooo
[量化新手 ] 【求助】势能面扫描 (4/1762) shinee 2010-03-17 2010-04-23 01:56:36 by qzhaosdu
[Gaussian] 【求助】请教关于溶质与溶剂分子间的静电作用能的问题？ (2/742) huilaoshu999 2010-04-22 2010-04-22 23:26:52 by zhangmt
[Gaussian] 【求助】cube关键词 (1/440) 15200505003 2010-04-22 2010-04-22 16:34:37 by zhou2009
[Gaussian] 【求助】Linux中高斯出问题 (1/714) yijianglan 2010-04-20 2010-04-22 14:20:56 by yijianglan
[Gaussian] 【求助】linux 计算因停电导致的问题 (4/922) shaojp808 2010-04-21 2010-04-22 13:14:10 by shaojp808
[Gaussian] [关贴]【求助】NICS 计算 (0/905) wcz2008 2010-04-18 2010-04-18 13:46:45 by wcz2008
19073191/191首页上一页186187188189190191
相关版块跳转
查看