24小时热门版块排行榜    

Znn3bq.jpeg
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
1906759/191首页上一页575859606162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] 西南大学考核制博士 lijunjie84 2026-05-12 刚刚
[Gaussian] [已完结]高斯输出文件中各结构参数的单位 (0/1044) 猫猫守卫者 2015-07-25 2015-07-25 11:11:48 by 猫猫守卫者
[其他] Introduction to Advanced Topics of Computational Chemistry (0/414) hakuna 2015-07-25 2015-07-25 09:10:01 by hakuna
[Gaussian] 【求助】分子动力学直径如何定义 (6/2713) 学员23fyuf 2010-05-29 2015-07-24 20:39:06 by ZJboy
[其他] [已完结]求VIBRATZ软件，请大神们出手相助，先谢谢您！ (3/310) zjh929 2015-07-21 2015-07-24 07:09:17 by zjh929
[Gaussian] [已完结]qst2构象过渡态优化，为什么优化后的过渡态能量比其中的产物构象能量低？ (0/278) 残海一梦 2015-07-23 2015-07-23 20:50:19 by 残海一梦
[Gaussian] [已完结]目标化合物始终合成不了    ( 1 2 ) (10/857) woshimayday 2015-07-22 2015-07-23 19:20:43 by kong890109
[量化新手 ] [已完结]关于Gaussian09 激发态计算问题 (5/958) 18800155782 2015-07-22 2015-07-23 18:03:23 by 18800155782
[Gaussian] [已完结]Gaussian09 能对单独的基团进行计算吗 (0/284) 1312758691 2015-07-23 2015-07-23 14:36:09 by 1312758691
[Linux应 ] [已完结]如何实现win和Linux双系统 (7/1184) 化学多面体 2015-07-16 2015-07-23 13:35:31 by 搞石油的土鳖
[Gaussian] [已完结]高斯计算中用基组的选择 (4/2665) 小罗008 2014-05-19 2015-07-23 12:46:46 by 810345580
[Gaussian] [已完结]LUMO计算值与实验值相差较大怎么解决 (9/2170) zhugezilong 2012-09-22 2015-07-23 10:29:44 by Elena151
[Gaussian] [已完结]优化后计算单点能为什么收敛失败？ (9/2765) 点厾枫香 2015-06-30 2015-07-23 10:07:16 by 139564@chen
[其他] [已完结]活化能 (3/618) ivylxjlove 2015-07-21 2015-07-21 22:14:13 by ivylxjlove
[Gaussian] 发射光谱的计算与分子轨道计算 (9/1203) ZJboy 2013-04-03 2015-07-21 19:54:00 by ZJboy
[Gaussian] [已完结]请问有什么方法判断金属离子与其配体是否形成化学键还是静电作用？ (0/405) haoguoyu 2015-07-21 2015-07-21 19:44:03 by haoguoyu
[其他] [已完结]轨道贡献百分比为负值 (6/948) 小屁的小屁孩 2015-07-17 2015-07-21 16:04:56 by 小屁的小屁孩
[HyperCh ] [已完结]如何求解反应物与产物间的耦合常数VRP (0/395) 馨萧 2015-07-21 2015-07-21 15:05:47 by 馨萧
[量化新手 ] [已完结]请问基组哪家强？ (5/972) keyares 2015-07-17 2015-07-21 08:55:28 by virtualzx
[其他] Quantum dynamics in low-temperature chemistry (1993) (8/649) hakuna 2015-02-09 2015-07-21 06:09:00 by JL10206003
[Gaussian] [已完结]两个分子的gaussian优化以及TD计算 (6/1122) Otar1990 2015-07-20 2015-07-20 23:26:15 by Otar1990
[Gaussian] [已完结]请问计算得到的焓变、熵变和自由能变化同实验得到的有区别怎么办 (6/1110) lastzealot 2015-07-17 2015-07-20 19:16:49 by myelt
[Gaussian] [已完结]关于NaCl的解离 (0/622) 学员UKbkc5 2015-07-20 2015-07-20 15:09:28 by xijinyang
[Gaussian] [已完结]金属有机化合物高斯计算 (9/2317) chemred 2015-07-16 2015-07-19 18:51:10 by chemred
[Gaussian] [已完结]高斯利用CHelpG方法计算原子电荷 (1/2143) 我爱问路 2015-07-16 2015-07-18 22:10:38 by Jasminer
[Gaussian] [已完结]不同自旋多重度进行比较来确定基态时出现自旋污染 (7/2019) dkgmx 2015-07-16 2015-07-18 21:42:22 by Jasminer
[Gaussian] [已完结]请求帮忙计算一个分子的振动频率 (6/1447) 大家一起来 2014-06-24 2015-07-17 16:38:34 by 热望如鲸歌
[Gaussian] 高斯计算分子能量    ( 1 2 ) (12/3284) alpha_8023 2015-07-15 2015-07-17 15:55:32 by alpha_8023
[Gaussian] [已完结]如何计算一个反应在不同温度下的反应能垒??? (7/3449) 何飘同学 2013-11-18 2015-07-17 13:04:24 by 月下黎明
[Molpro/ ] [已完结]casscf态平均后的ci计算能否将不同多重度的态分开算 (2/819) kent1022 2015-07-16 2015-07-17 12:38:12 by kent1022
[Gaussian] [已完结]scf=nosymm与 单独的nosymm有区别吗？ (3/2068) 宛石js 2014-05-07 2015-07-17 06:44:39 by xiaowandouer
[其他] 如何计算才能得到与实验相符合的吸收光谱 (9/1190) 郝玉蕾 2015-04-15 2015-07-17 05:45:11 by damihu2011
[其他] [已完结]结合能的分解 (1/201) 渺渺9376 2015-07-17 2015-07-17 05:06:48 by 渺渺9376
[Gaussian] [已完结]看轨道    ( 1 2 ) (12/1230) 陈攀211 2015-07-13 2015-07-17 00:13:36 by ZJboy
[Gaussian] 如何在高斯中使Se的APS为0？ (0/572) sour1993 2015-07-16 2015-07-16 15:08:26 by sour1993
[Gaussian] [已完结]激发态偶极矩 (1/529) mengsk 2015-07-16 2015-07-16 15:05:18 by 小范范1989
[Gaussian] [已完结]怎么使用ChemBioDraw画反应机理势能图？ (3/2790) jiayou_123 2015-07-14 2015-07-16 12:44:12 by jerkwin
[其他] 量化苦一世，计算穷一生 (2/587) 学员f8qsBw 2015-07-14 2015-07-16 11:00:27 by 白鸿明
[量化新手 ] [已完结]lanl2dz什么意思，怎么用呢？ (3/1718) 化学多面体 2015-07-15 2015-07-16 10:01:03 by 新生的小虫
[Gaussian] [已完结]质子转移反应一定有过渡态吗？？？ (0/418) haoguoyu 2015-07-16 2015-07-16 09:40:09 by haoguoyu
[Gaussian] [已完结]请问gaussian 09里面的SMD模型有考虑溶剂-溶质之间的氢键作用吗 (0/486) xixi1007 2015-07-15 2015-07-15 14:18:13 by xixi1007
[量化图形 ] [已完结]求Hyperchem 8.0版的教程 (1/1354) 锦年。 2015-07-15 2015-07-15 13:03:44 by czyzsu
[量化新手 ] [已完结]Multiwfn问题！DOS图问题！！！ (1/1068) 大洋柿子 2015-06-01 2015-07-15 10:40:04 by Ergon
[Gaussian] [已完结]求助能量问题 (0/362) ailav1986 2015-07-15 2015-07-15 09:28:12 by ailav1986
[Gaussian] [已完结]画结构的时候怎么把氢原子变成氘原子 (2/1543) 2111301009 2015-07-14 2015-07-15 07:41:55 by 枪下游魂
[Gaussian] [已完结]高温高压对反应能垒的影响怎么定量计算？ (4/1037) chutiankuo 2015-07-13 2015-07-14 22:12:24 by chutiankuo
[Gaussian] [已完结]请问怎么修改Gaussian计算时的温度和压力？应该添加什么语句，请大神指点，谢谢！ (5/2022) chutiankuo 2015-07-13 2015-07-14 16:08:56 by 郁琅嬛
[Gaussian] [已完结]高斯计算的有关石墨烯反应机理的文章投哪个杂志比较好中 (4/895) dingniu2 2012-08-17 2015-07-14 14:07:19 by 阿克飞顿
[Gaussian] 【讨论】怎么用gaussian计算周期性的体系呢？ (3/2392) 贺仪 2011-03-07 2015-07-14 14:00:11 by 阿克飞顿
[Gaussian] [已完结]请问输出结果中这样显示该如何调整？ (5/685) chutiankuo 2015-07-13 2015-07-14 13:44:51 by chutiankuo
[ADF/Dal ] [已完结][关贴]寻找MS软件大神 (0/533) Jayge 2015-07-14 2015-07-14 10:41:11 by Jayge
[其他] 非能量最小点的频率计算(任意结构的频率计算)    ( 1 2 ) (14/1841) tiechong 2014-02-17 2015-07-14 06:44:38 by daiyang
[Gaussian] [已完结][关贴]找一个互变异构反应过渡态结构 (6/1290) ct_kaoyan 2015-07-03 2015-07-13 20:35:54 by ct_kaoyan
[Turbomo ] [已完结]Turbomole结构优化的时候总也不收敛是怎么回事？ (8/1946) forever1706 2015-07-11 2015-07-13 14:07:29 by kong890109
[Gaussian] [已完结]高斯PCM模型计算电极电位 (2/579) 13703596941 2015-07-11 2015-07-13 09:55:35 by 13703596941
[其他] [已完结]请问H2O2或者其在MnO2催化下分解成O2的具体反应机理是怎样的？ (0/840) haoguoyu 2015-07-13 2015-07-13 08:44:43 by haoguoyu
[Gaussian] [已完结]关于一篇文献，有一些问题求各位大侠解答 (3/698) 俊俊好可爱 2015-07-12 2015-07-13 07:45:45 by 枪下游魂
[其他] ACS 的写作格式教程 (2/993) 平敦盛Chem 2014-10-22 2015-07-13 07:41:41 by 59461
[Gaussian] [已完结]我想用高斯09 opt+Freq 优化CF3COOF+的结构 但怎么算都提示l502错误 (8/1378) 干掉小白兔 2015-07-07 2015-07-12 14:50:05 by 干掉小白兔
[Gaussian] [已完结]关于IRC后续计算问题 (2/803) 计算化学新人 2015-07-10 2015-07-12 08:15:16 by 计算化学新人
[ChemOff ] [已完结]配合物结构优化    ( 1 2 ) (10/2947) 陈攀211 2015-07-10 2015-07-11 17:05:30 by 陈攀211
[Gaussian] [已完结]高金币求教高手用FCclasses计算FC因子    ( 1 2 ) (11/1979) zhangyujin 2013-11-07 2015-07-11 13:34:25 by 小斌斌D
[Gaussian] [已完结]关于中间体 (1/378) kobe_liuxing 2015-07-10 2015-07-11 10:55:36 by s花哥
[其他] [已完结][关贴]Cotton, A. Ann. Chim. Phys. 1896, 8, 347. (2/721) clcy 2015-07-09 2015-07-10 21:20:47 by oinkmasta
[Gaussian] [已完结]TDDFT溶剂化问题    ( 1 2 ) (10/1628) 122ybb 2015-05-30 2015-07-10 20:38:54 by wangsihang
[Gamess/ ] GAMESS怎么这么慢啊…… (3/1112) Jasminer 2015-07-09 2015-07-10 19:18:57 by yflchx
[Gaussian] [已完结]高斯09PCM模型中加锂离子 (0/491) 13703596941 2015-07-10 2015-07-10 14:37:13 by 13703596941
[Gaussian] [已完结]如何求reciprocal average distances? (3/540) tandz 2015-07-09 2015-07-10 13:13:05 by tandz
[Gaussian] [已完结]高斯 Scan 编写问题 (1/853) alohomora 2015-07-10 2015-07-10 10:08:00 by 枪下游魂
[Gaussian] [已完结]用高斯计算氧化还原电极电势问题    ( 1 2 ) (10/4320) 122ybb 2015-07-08 2015-07-10 09:45:25 by kong890109
[Gaussian] [已完结]帮忙计算一个配合物的结构优化 (0/294) xtulidan 2015-07-10 2015-07-10 09:22:27 by xtulidan
[Gaussian] [已完结]大侠们！！！如何用gaussian研究碳纳米管的弹性性能和热力学性能？ (4/940) 学员Nz6cNC 2015-07-06 2015-07-09 21:17:17 by oinkmasta
[Gaussian] [已完结]potential well定量描述 (8/1053) ryxiao 2015-07-07 2015-07-09 21:15:32 by oinkmasta
[Gaussian] [已完结]如何优化水合氢离子构型并求出能量？在计算时maximum force 总是不收敛 (3/1281) chutiankuo 2015-07-08 2015-07-09 21:09:40 by oinkmasta
[Gaussian] 【求助】chk文件无法读取    ( 1 2 ) (11/2480) tiechong 2010-07-03 2015-07-09 20:53:20 by liu007chem
[Gaussian] 求助，判断激发态的类型 (2/879) ngqianrui 2015-07-08 2015-07-09 11:22:02 by ngqianrui
[Gaussian] TD-DFT计算 (7/2580) lishiyi0626 2015-07-07 2015-07-09 10:41:48 by lishiyi0626
[Gaussian] [已完结]gaussian09 出现错误信息2066 怎么处理 (1/3795) exoto 2015-07-08 2015-07-09 08:21:00 by 枪下游魂
[Gaussian] [已完结]计算TD和Polar总是死在l508 (1/652) fx_zyzz 2015-03-02 2015-07-09 06:24:30 by liqianjun
[量化新手 ] 【资源】Molecular modelling Principles and applications.DjVu和DjVu阅读器（只有50 (11/2287) 11900490 2010-06-16 2015-07-09 06:02:56 by 江晚_1
[其他] [已完结]等离子体&配分函数 (0/377) 809011916 2015-07-09 2015-07-09 02:55:34 by 809011916
[Gaussian] [已完结]此诚危急存亡之秋也！！！ 求好心人帮助啊！！ (0/294) lzq617217616 2015-07-08 2015-07-08 13:35:23 by lzq617217616
[Gaussian] [已完结]gaussian的fchk文件打开出现的问题 (2/1041) njau水巷 2015-07-07 2015-07-08 09:45:58 by njau水巷
[Gaussian] 【转载】Gaussian入门技巧二（开壳层和闭壳层）    ( 1 2 ) (评阅+3) (12/5090) honey宝贝 2011-04-01 2015-07-07 19:26:55 by 王小肆1
[Gaussian] 【转载】Gaussian入门技巧一（自旋多重度） (评阅+3) (8/3150) honey宝贝 2011-04-01 2015-07-07 17:43:05 by 王小肆1
[其他] [已完结]计算分子的偶极距 (3/643) 我要挣钱 2015-07-01 2015-07-07 09:57:25 by wbfeng721
[Gaussian] [已完结]请问如何计算某一个结构的焓、自由能等参数 (4/927) lastzealot 2015-07-06 2015-07-07 04:56:06 by oinkmasta
[Gaussian] [已完结]IRC计算得到的过渡态能量比优化的过渡态能量低正常码？ (9/1646) hongsemenghuan 2015-06-28 2015-07-07 01:41:16 by smutao
[Gaussian] [已完结]查看文献有疑问，求解答 (1/500) cug_zhang 2015-07-06 2015-07-06 21:47:03 by oinkmasta
[Gaussian] 【求助】高斯中过渡金属的基组和方法选择    ( 1 2 3 ) (24/9707) honeypeng 2010-11-12 2015-07-06 17:16:23 by xtulidan
[Gaussian] [已完结]新手求教：GaussView启动警告窗口 (6/3223) llccwss 2014-04-01 2015-07-06 17:09:36 by 顾悠然
[Gaussian] 【求助】自旋密度图 (8/2996) 贾贾 2010-01-08 2015-07-06 13:10:35 by kugou521
[Gaussian] [已完结]求一篇小论文 (1/442) hqnwxxjx 2015-07-06 2015-07-06 09:25:18 by hqnwxxjx
[其他] [已完结][关贴],撒金币求大神帮忙做做下面这套题,可以只做一道,金币送给每道题的第一位童鞋 (1/739) VIMPILE 2015-07-04 2015-07-06 07:42:37 by 王者万年
[量化新手 ] 请问近期有量子化学的培训或者讲座之类的么？ (1/530) liuhongbo 2015-07-05 2015-07-05 09:02:30 by zhou2009
[其他] 举例说明给出超额函数的计算公式,求哪位大神指点下 10 (0/1012) VIMPILE 2015-07-04 2015-07-04 21:26:14 by VIMPILE
[其他] [已完结][关贴]求指导,一道题目, (0/302) VIMPILE 2015-07-04 2015-07-04 21:22:28 by VIMPILE
[其他] [已完结][关贴]求哪位大神指点一下,金币拿走 (0/271) VIMPILE 2015-07-04 2015-07-04 21:20:41 by VIMPILE
[其他] [已完结]大家有没有做过太赫兹方面的英文版的PPT报告 第一次做 求助 (1/383) hardy_guo 2015-07-04 2015-07-04 21:16:17 by hardy_guo
[Gaussian] [已完结]GaussView中如何修改变量（键长，键角，二面角） (0/1931) 幸运兔 2015-07-04 2015-07-04 17:23:11 by 幸运兔
1906759/191首页上一页575859606162下一页
相关版块跳转
查看