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 106949 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
19059134/191首页上一页132133134135136137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] 英文综述是否需要润色及查重 vmyyds999 2026-01-26 刚刚
[Gaussian] [已完结]gaussian中 轨道系数Molecular Orbital Coefficients，得到的轨道是否是归一化的？ (8/2456) 贺仪 2012-04-27 2012-04-28 08:44:27 by 贺仪
[Gaussian] [已完结]高斯03与高斯09 (2/897) knesy 2012-04-27 2012-04-27 23:27:31 by ldzh0531
[量化新手 ] [已完结]求助关于高斯软件计算稳定结构的问题 (0/301) 粉色@心情 2012-04-27 2012-04-27 22:07:31 by 粉色@心情
[Gaussian] [已完结]如何根据excitation coefficient来计算它在波函数中占的百分比？ (0/265) 葬花公子 2012-04-26 2012-04-27 20:22:25 by 葬花公子
[Gaussian] [已完结]有机小分子计算问题 (1/540) leospindrift 2012-04-26 2012-04-27 20:15:43 by yumu0411
[Gaussian] [已完结]用ECP赝势计算金属离子 (4/1311) liyincumt 2012-04-27 2012-04-27 19:51:31 by beefly
[Gaussian] [已完结]高斯计算稀土复盐化合物的问题 (0/431) Adiland 2012-04-27 2012-04-27 09:47:57 by Adiland
[文章故事] [已完结]求量化英文投稿，着急毕业 (7/1817) 雪比亚麻布 2012-03-13 2012-04-26 22:11:49 by janet466158
[量化新手 ] 我想自学一个量化计算软件，学哪个软件比较好？ (7/1539) lcliuchem 2011-07-22 2012-04-26 17:14:02 by muranliusha
[Gaussian] [已完结]HOMO、LUMO轨道原子占百分数的算法 (7/1968) meimeihappy 2012-04-24 2012-04-26 15:55:37 by meimeihappy
[其他] [已完结]求助Handbook of Chemistry and Physics (2/466) zln1987 2012-04-25 2012-04-26 13:12:43 by gongxd325
[其他] [已完结]请问怎样设置Pt的PAO.Basis 块，急用！万分感谢！ (0/130) xuelinglei 2012-04-25 2012-04-26 12:46:25 by xuelinglei
[Gamess/ ] [已完结]Qchem 优化时程序终止 (0/490) hongpuaiwa 2012-04-26 2012-04-26 12:44:41 by hongpuaiwa
[其他] 量子模拟应用范围的扩大 (1/344) yexuqing 2012-04-26 2012-04-26 12:05:01 by yumu0411
[Gaussian] [已完结]请问：做基态优化时，可以同时选择加溶剂和赝势的条件吗？ (1/281) renhe998 2012-04-26 2012-04-26 11:09:46 by gmy1990
[其他] [已完结]投稿Journal of Saudi Chemistry Society (0/218) janet466158 2012-04-26 2012-04-26 10:30:08 by janet466158
[Gaussian] [已完结]怎么样通过简正坐标判断振动归属 (1/490) 549536348 2012-04-24 2012-04-26 10:10:44 by gmy1990
[NBO/AIM] [已完结]求几篇用NBO和AIM分析成键本质的文献 (0/358) vikkihe 2012-04-25 2012-04-26 10:10:16 by vikkihe
[Gaussian] [已完结]关于Se原子基组 (3/594) superrice 2012-04-26 2012-04-26 10:05:12 by gmy1990
[其他] 【讨论】同志们 要学好英语啊！！！    ( 1 2 3 4 5 ) (评阅+5) (46/2901) 3867826 2010-09-08 2012-04-26 09:25:35 by pw71618650
[Gaussian] [已完结]关于紫外计算误差 (3/1507) Captain-Jack 2012-04-25 2012-04-26 08:55:10 by kekexiliwolf
[Gaussian] [已完结][关贴]新装redhat gaussian09 test错误求解 (0/319) leospindrift 2012-04-26 2012-04-26 08:35:12 by leospindrift
[Gaussian] [已完结]opt分子轨道图与td生成的分子轨道图不一样？？？？    ( 1 2 3 ) (20/1928) chemistryxrw 2011-05-07 2012-04-26 07:52:39 by 但个
[Linux应 ] [已完结]紧急求助，如何通过SSH终端查看Linux服务器的网卡(MAC)地址 (1/2241) wcz2008 2012-04-25 2012-04-25 21:11:00 by zhangmt
[Gaussian] [已完结]Linux远程操作chk文件无法转换 (2/878) baihe869 2012-04-24 2012-04-25 18:39:44 by 冬天里的骄阳
[Gaussian] [已完结]求助gaussian频率计算中遇到的疑惑 (2/362) shuo2008 2012-04-25 2012-04-25 17:22:46 by 紫电
[Gaussian] [已完结][关贴]UBS (unrestricted broken symmetry) 输入文件 (0/271) zhangji3013 2012-04-23 2012-04-25 17:00:58 by zhangji3013
[Gaussian] [已完结][关贴]文件格式转换 (4/600) leospindrift 2012-04-25 2012-04-25 17:00:37 by jiewei
[Gaussian] [已完结][关贴]关于G09中的CASCF计算离子态的问题 (0/899) suosuosky 2012-04-24 2012-04-25 17:00:34 by suosuosky
[Gaussian] [已完结]高斯03，onsager模型只计算单点是不是与气象变化不大 (1/344) 雪比亚麻布 2012-04-25 2012-04-25 16:49:38 by yjcmwgk
[Gaussian] [已完结]scan文件中想要一个原子向另一个原子运动，怎么设置 (5/1113) wpgo 2012-04-16 2012-04-25 16:40:28 by 雪比亚麻布
[量化新手 ] [已完结]超分子体系计算 (1/819) hunter2010 2012-04-24 2012-04-25 16:39:39 by jiewei
[量化图形 ] [已完结][关贴]请问谁装有有GVIEW5.0，可以读出chk文件并得到HOMO和LUMO轨道图    ( 1 2 ) (10/1318) 女巫的小木屋 2012-04-24 2012-04-25 14:35:06 by 女巫的小木屋
[其他] 化学家们的师承关系 (4/938) hakuna 2012-04-23 2012-04-25 11:27:37 by nyzhaoyin
[Gaussian] [已完结]高斯的关键字为什么出嫌两个PBE? (6/1345) huanghl2010 2012-04-24 2012-04-25 08:34:07 by huanghl2010
[Gaussian] [已完结]是否有好心人能做一个DA反应过渡态优化的教程？ (1/714) schalke 2012-04-23 2012-04-24 18:40:41 by schalke
[HyperCh ] [已完结]关于HyperChem (0/541) janet466158 2012-04-23 2012-04-24 18:39:36 by janet466158
[Gaussian] [已完结]求高手指点out文件中怎么读取a0值？（cavity radius）分子半径 (0/247) blueskyami 2012-04-23 2012-04-24 18:39:23 by blueskyami
[量化图形 ] [已完结]DNA形变movie展示 (0/272) 洋葱儿宝贝 2012-04-23 2012-04-24 18:36:58 by 洋葱儿宝贝
[Gaussian] [已完结]Gaussian 溶剂化效应 优化不收敛，大家常用什么办法解决？ (7/2956) spring965 2011-06-25 2012-04-24 16:47:15 by spring965
[Gaussian] [已完结]高斯中的PCM和SMD有什么区别？ (6/5621) shc123456 2011-11-24 2012-04-24 13:25:53 by 醒目苹果倪1707
[Gaussian] [已完结]gausssum (3/482) 4010808 2012-04-10 2012-04-24 10:57:19 by javy
[ADF/Dal ] 【分享】ADF2009 Linux and windows；ADF2010.02 windows    ( 1 2 3 4 5 ) (评阅+5) (42/4366) wuy069 2009-12-25 2012-04-24 08:10:46 by wangchenju
[Gaussian] [已完结]gaussian 09溶剂化荧光发射的例子第4步运行出错 (9/2620) cj4566 2012-04-08 2012-04-24 06:28:53 by cj4566
[Gaussian] [已完结]请教：我想比较下面两个环己烯化合物的能量差异，该怎么做？    ( 1 2 ) (13/1091) 中山李 2012-04-04 2012-04-24 00:34:19 by 中山李
[Gaussian] [已完结]用gaussview画出分子式之后,怎么计算标准摩尔生成焓?有金币送哦.. (4/2386) ymx077022 2012-04-18 2012-04-24 00:32:46 by tzl0619
[Gaussian] [已完结]溶剂中优化突然中断 (3/563) cj4566 2012-04-12 2012-04-23 14:37:42 by cj4566
[Gaussian] [关贴]计算阴性团簇VDE的意义及目的度有哪些？ (2/620) wangchenju 2011-10-13 2012-04-23 14:37:13 by wangchenju
[Gamess/ ] [已完结]在GAMESS下如何使用TZVPP基组 (1/1032) jjf_sxnu 2012-04-21 2012-04-23 14:36:46 by chrinide
[Gaussian] [已完结]求助求助！！！急！！！ (0/182) milanforza 2012-04-23 2012-04-23 14:24:35 by milanforza
[Linux应 ] [已完结]请教Linux dev/sda3问题，拜谢各位大侠先~~~~ (0/1061) 雪狼790 2012-04-23 2012-04-23 13:51:52 by 雪狼790
[HyperCh ] [已完结]annotation layer in front (0/270) janet466158 2012-04-23 2012-04-23 13:51:22 by janet466158
[其他] [已完结]投稿the science of the total environment (0/435) janet466158 2012-04-23 2012-04-23 13:31:55 by janet466158
[Molpro/ ] [已完结]MOLCAS 如何做MRSDCI (2/468) nwwolfchj 2012-04-22 2012-04-23 12:58:26 by nwwolfchj
[Gaussian] GaussViewer中分子轨道 (10/1549) zhurl123 2012-04-17 2012-04-23 12:28:03 by lishijunzong
[量化图形 ] 怎么才能把分子对接到活性中心？？？ (0/654) 谷歌帝 2012-04-23 2012-04-23 11:23:00 by 谷歌帝
[Gaussian] [已完结]Gaussian对分子构型优化加溶剂化与否对最后结果有影响吗？ (8/3157) swustxxl 2011-08-05 2012-04-23 08:44:12 by 醒目苹果倪1707
[Gaussian] [已完结][关贴]Gaussian09 计算 溶液中激发态的HOMO和LUMO，如何优化结构 (2/1055) Illusionist 2012-01-02 2012-04-23 04:29:33 by Illusionist
[Gaussian] 高斯软件关闭后重新计算的问题？？ (3/1218) jingetiema61 2012-04-22 2012-04-22 22:22:11 by ldzh0531
[Gaussian] [已完结]高斯计算不同温度下热力学函数的问题 (0/1337) Adiland 2012-04-22 2012-04-22 22:07:55 by Adiland
[Gaussian] [已完结]linux下G09计算出错，有神马解决办法？ (1/752) czyzsu 2012-04-21 2012-04-22 22:07:16 by 思雨G十年
[Gaussian] [已完结][关贴]计算激发态方法选择 (9/1002) superrice 2012-04-18 2012-04-22 20:45:21 by superrice
[Gaussian] 【求助】极化出现L1002错误 (7/966) sunxiuxin 2010-10-22 2012-04-22 12:16:56 by 4010808
[Gaussian] [已完结][关贴]紧急求助—在水溶液中计算单点能 (4/985) wcz2008 2012-04-21 2012-04-22 12:01:23 by wcz2008
[其他] [已完结]各位老师，谁有缪强老师编的《化学信息学导论》课件？ (4/792) Y1 2011-11-30 2012-04-22 08:52:13 by hakuna
[Gaussian] [已完结]构型已优化，算频率时出错了，writwa，请问是什么原因？如果改gjf文件？ (评阅-5) (3/877) greta2009 2012-04-21 2012-04-21 20:55:17 by greta2009
[Gaussian] [已完结]高斯计算电荷问题 (0/1084) liushimeng 2012-04-20 2012-04-21 17:31:37 by liushimeng
[Gaussian] [已完结]二苯并噻吩对称分子 键级 为何不对称？ (7/1721) littlegao 2012-04-20 2012-04-21 17:01:29 by 夏天的娃
[Gaussian] [已完结]如何通过Gaussian的输出文件生成PDOS，如下面所示的图形 (1/476) cug_zhang 2012-04-21 2012-04-21 16:52:57 by cug_zhang
[Gaussian] [已完结]双键离解能的大小 (1/383) zhaoyxcas 2012-04-18 2012-04-21 11:27:07 by chlory
[其他] deleted    ( 1 2 ) (11/821) yjcmwgk 2012-04-20 2012-04-21 09:48:08 by yjcmwgk
[Gaussian] [已完结]求助N-S键的力常数 (0/454) niuniu391 2012-04-20 2012-04-20 21:01:55 by niuniu391
[Gaussian] [已完结]虚频问题 (6/1582) 好人难当 2012-04-17 2012-04-20 20:42:54 by luojin7653
[Gaussian] [已完结]b3lyp/6-311+(d,p)的校正因子是多少啊？希望有相关文献，谢谢啦 (1/371) 好人难当 2012-04-19 2012-04-20 19:58:30 by 狼外婆
[Gaussian] [已完结]吸附建模问题 (1/368) landian666 2012-04-20 2012-04-20 14:11:24 by 书万里
[Gaussian] [已完结]二价Fe离子是如何负载到ZSM-5，bea分子筛上的？ (2/484) tangbaowei 2012-04-19 2012-04-20 13:31:08 by fegg7502
[其他] goldfisher同学倾情奉献读博科研经历，欢迎大家跟帖交流 (0/362) cenwanglai 2012-04-19 2012-04-20 13:05:56 by cenwanglai
[其他] [已完结]有J. Comput. theoretical chemistry这个杂志吗？ (5/1210) zln1987 2012-04-19 2012-04-20 11:30:14 by vizq
[Gaussian] [已完结][关贴]gauss 输出文件 (2/637) 461018249 2012-04-20 2012-04-20 10:41:39 by lihb734
[Gaussian] [已完结]求：onion model计算的引用文献！！ (1/1125) daidai~ 2012-04-19 2012-04-20 10:01:34 by gmy1990
[Gaussian] Gaussian 计算二级反应速率常数 (4/2541) FloydHeath 2012-04-18 2012-04-19 22:43:39 by FloydHeath
[Gaussian] [已完结]异构化过程半衰期怎么求啊？请求好心人帮助。 (2/247) 梦话 2012-04-19 2012-04-19 21:08:09 by 安德
[Gaussian] [已完结]link9999 (5/1881) zhujunjie123 2012-04-18 2012-04-19 20:40:43 by 一起来化学
[Gaussian] [已完结]g09 L103错误 (1/1836) dreamyeye 2012-04-19 2012-04-19 19:55:26 by lujun2910
[其他] [已完结]MS dmol3模块 (1/532) KLMM 2011-04-18 2012-04-19 18:44:28 by pfabc0826
[Gaussian] [已完结]重做时出错 (1/232) shuangliu 2012-04-19 2012-04-19 18:08:28 by shuangliu
[Gaussian] [已完结]这是怎么回事尼？ (3/624) dragon0714 2012-04-18 2012-04-19 16:57:16 by abbott
[Molpro/ ] [已完结]MOLCAS并行计算安装方法 (5/2278) dongwen176 2012-04-15 2012-04-19 15:35:24 by dongwen176
[Gaussian] [已完结][关贴]邻二氯苯(o-dichlorobenzene)的溶剂半径(solvent radius) (0/545) kathy2008 2012-04-19 2012-04-19 10:03:08 by kathy2008
[Gaussian] [已完结]问一个关于分子坐标固定的问题 (3/479) 雨晨田木 2012-04-17 2012-04-19 09:28:13 by 雨晨田木
[其他] 【其他】看到一个邮件，介绍了以下内容    ( 1 2 ) (评阅+3) (11/1339) emc2 2010-10-10 2012-04-19 08:46:27 by fzx2008
[Gaussian] [已完结][关贴]算频率出错。 (5/1433) xiuhui 2012-04-17 2012-04-19 00:44:37 by beefly
[Gaussian] [已完结]有关于乙醇的量子化学计算 (0/298) 绿谷之草 2012-04-18 2012-04-18 18:36:02 by 绿谷之草
[Gaussian] [已完结]请问一个关于高斯计算含金属配合物轨道的问题 (0/296) zzl7337 2012-04-18 2012-04-18 18:34:58 by zzl7337
[Gaussian] 【求助】如果理论计算和实验结论相反，您会怎么办？！抓狂ing (35/3956) yjcmwgk 2011-04-12 2012-04-18 17:55:48 by showcat
[Gaussian] 【求助】tBuOH作为溶剂，在gaussian中如何输入？ (4/2357) chemlilyzhao 2010-08-25 2012-04-18 16:57:51 by showcat
[Gaussian] [已完结]大家给点建议哈 如何验证计算结果可靠性 (1/311) mu00mu8 2012-04-18 2012-04-18 15:15:22 by mu00mu8
[Turbomo ] [已完结][关贴]利用orca计算结果做紫外光谱应该用什么软件怎么做？？？ (0/722) sangym 2012-04-18 2012-04-18 15:01:50 by sangym
[其他] [已完结]求助：Er2O3 的导带价带位置及带隙 (0/422) Osric 2012-04-18 2012-04-18 14:48:46 by Osric
[Gaussian] AM1优化的几何构型的可信度 (17/1416) 书万里 2012-04-12 2012-04-18 14:42:31 by 书万里
19059134/191首页上一页132133134135136137下一页
相关版块跳转
查看