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
19065118/191首页上一页116117118119120121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] 博士申请 张城斐 2026-06-11 刚刚
[Gaussian] [已完结]如何对所研究的体系，选择合适的自洽场收敛方法 (0/357) luosizuo 2012-12-04 2012-12-04 19:47:36 by luosizuo
[Gaussian] [已完结]学校集群上拿到的chk文件没法用formchk或GV读出问题 (4/600) t13340033021 2012-12-04 2012-12-04 19:30:24 by t13340033021
[Gaussian] [已完结][关贴]在GV下大分子静电势图的问题 (3/365) 铁甲威虫 2012-12-02 2012-12-04 18:50:11 by 铁甲威虫
[Gaussian] [已完结]不小心用Xftp把计算结果删了，求恢复:( (4/1323) dlchicken 2012-12-04 2012-12-04 18:02:55 by dlchicken
[Gaussian] [已完结]请大家帮忙看看审稿意见 (8/1087) liujkbenben 2012-12-04 2012-12-04 16:51:30 by liujkbenben
[Gaussian] [已完结]NBO5.0计算问题 (1/683) lixiaona158 2012-12-03 2012-12-04 15:05:01 by 我的未来bsm
[Gaussian] [已完结]如何找反应物产物？ (2/408) wangsihang 2012-12-04 2012-12-04 14:51:41 by luosizuo
[其他] polyrate (1/397) cj陈娇 2012-11-30 2012-12-04 11:19:37 by arsc
[Semi-em ] [已完结]就剩这么点金币了，很少，但求大家帮帮忙 (4/921) 猪猪爱吃肉 2012-12-03 2012-12-04 11:08:57 by jingchuan@
[Gaussian] [已完结]求助 计算以中性分子优化结构下 带一个单位正电荷 能量 (1/462) lozai 2012-12-04 2012-12-04 10:32:47 by lozai
[Gaussian] [已完结]高斯出错 (1/385) lmingshu 2012-12-02 2012-12-04 10:05:01 by 左手疗伤
[Gaussian] [已完结]IRC问题。 (1/313) wangsihang 2012-12-03 2012-12-04 08:26:05 by gauss98
[Gaussian] [已完结]关于溶剂化能的问题？SMD，dovacuum，externaliteration，PCM，radii等，谢谢    ( 1 2 ) (16/2275) 南飞探 2012-11-27 2012-12-03 22:26:48 by 南飞探
[Gaussian] 关于IRC方向的问题 (14/1130) 半截烟洋洋 2012-11-28 2012-12-03 19:22:16 by xy00083789
[其他] [已完结]各位大侠请帮忙计算span80、tween60、OP-10的分子表面积 (1/366) jakielgh 2012-12-01 2012-12-03 18:54:17 by jakielgh
[量化新手 ] [已完结]极化作用研究问题 (3/507) lmyiop 2012-11-30 2012-12-03 18:39:08 by 游子8921
[Gaussian] [已完结]分子优化求助    ( 1 2 ) (QC强帖+1)(11/1212) renren123123 2012-11-26 2012-12-03 16:37:39 by huilaoshu999
[Gaussian] [已完结]高斯计算问题 (2/459) 1264761770 2012-12-03 2012-12-03 16:21:46 by huilaoshu999
[Gaussian] [已完结]NBO计算出错 (2/605) duweiyuan 2012-12-03 2012-12-03 14:45:09 by duweiyuan
[量化新手 ] [已完结][关贴]如何得到d轨道对homo能级的贡献 附图 (2/509) sss0234 2012-11-29 2012-12-03 13:18:38 by sobereva
[Gaussian] [已完结]求助一篇文献（纯高斯计算19F的J耦合的就行） (0/294) yxfwelldone 2012-12-03 2012-12-03 11:46:48 by yxfwelldone
[文章故事] [已完结]2A+2B-->2TS-->2C的能垒怎么描述？ (0/446) fatpig8832 2012-12-01 2012-12-03 11:06:57 by fatpig8832
[Molpro/ ] [已完结]molpro中的单位问题 (1/685) yml956 2012-12-03 2012-12-03 10:34:18 by yml956
[Gaussian] [已完结]求助，原子簇模型和周期性模型的优缺点 (2/368) jasondu 2012-12-02 2012-12-03 09:52:37 by jasondu
[NBO/AIM] [已完结]用gauss09算AIM2000的.wfn文件怎么写输入文件啊 (1/446) wucx1234 2012-11-03 2012-12-03 09:37:05 by zhuohongying
[Gaussian] [已完结]如何用Gaussian view 画轨道能级图？ (3/3358) 铁甲威虫 2012-12-02 2012-12-02 12:12:06 by huilaoshu999
[Gaussian] [已完结]用ccdc查左旋葡聚糖的结构 (0/319) zbxxxyyy 2012-12-02 2012-12-02 10:19:50 by zbxxxyyy
[Gaussian] [已完结]过渡态 (4/535) cj陈娇 2012-11-28 2012-12-01 20:21:00 by xy00083789
[Gaussian] [已完结]羟基自由基反应没有找到过渡态，投出去reviewer不相信，如何说服reviewer (8/1495) ryxiao 2012-11-29 2012-12-01 20:13:12 by xy00083789
[其他] 怎么样用硼氢化钠还原二硫键，一般用什么样的溶剂比较好 (2/860) xiaozufeng 2012-11-29 2012-12-01 19:29:43 by xy00083789
[Gaussian] [已完结]构型翻转 (4/669) lmingshu 2012-11-28 2012-12-01 18:53:43 by xy00083789
[Gaussian] [已完结]怎么用gaussian看分子对称数 (2/956) mulinsen19 2012-11-30 2012-12-01 16:47:15 by mulinsen19
[Gaussian] [已完结]关于gaussian优化计算前的预优化问题 (2/935) celine蔡 2012-11-30 2012-12-01 15:12:05 by luojin7653
[Gamess/ ] [已完结]Qchem并行任务分配 (0/711) oyezzy 2012-11-30 2012-11-30 21:22:34 by oyezzy
[其他] [已完结]请问：正庚烷各键键能数据 (0/336) guoluren85 2012-11-30 2012-11-30 19:29:38 by guoluren85
[Gaussian] [已完结]out of disk space 请大家帮帮忙    ( 1 2 ) (13/1912) ghyyhl 2012-11-23 2012-11-30 09:37:20 by ZZU2011
[Molpro/ ] [已完结]micro iteration not converged (0/319) luqing6879 2012-11-30 2012-11-30 06:39:42 by luqing6879
[Gaussian] [已完结]如何计算分子轨道中各元素对应原子轨道的组成比例 (4/1814) jasondu 2012-11-29 2012-11-30 02:39:26 by jasondu
[Gaussian] [已完结]求助关于HOMO-LUMO Gap 的一个问题？    ( 1 2 ) (15/4411) LuPeng5366 2011-05-02 2012-11-30 02:31:02 by tiechong
[其他] [已完结]文献内容求助 (0/197) lynyan 2012-11-29 2012-11-29 20:28:52 by lynyan
[Gaussian] 【讨论】QST3 (5/967) aimonkey 2011-04-03 2012-11-29 19:58:24 by 小笑笑
[Gaussian] [已完结]不同的基组计算结果电荷不一样 (0/273) appletree 2012-11-29 2012-11-29 14:57:08 by appletree
[Linux应 ] [已完结]请教大家谁有polyrate的中文使用手册？ (2/660) lingao 2012-11-28 2012-11-29 10:42:52 by lingao
[Gaussian] [已完结]polyrate (0/236) cj陈娇 2012-11-29 2012-11-29 09:38:24 by cj陈娇
[Gaussian] [已完结]能隙与亲和能等不一致 (0/254) 婷婷-啦啦 2012-11-29 2012-11-29 09:37:16 by 婷婷-啦啦
[其他] [已完结][关贴]求助下面的哈密顿量的矩阵应该用fortran怎么写出来呢？ (3/489) chenxiankai 2012-11-28 2012-11-28 21:43:36 by chenxiankai
[量化图形 ] [已完结]MS软件计算过渡态 (0/752) zjx187 2012-11-28 2012-11-28 17:21:36 by zjx187
[Molpro/ ] [已完结]molpro 安装问题 (0/842) duthg 2012-11-28 2012-11-28 16:08:26 by duthg
[其他] [已完结]求化学反应速率的不同求法的区别 (6/1833) lzzjd 2011-12-12 2012-11-28 13:07:57 by zhanghai_87
[其他] [已完结]谁能帮忙把 matlab 的plot 转成origin用的数据 (1/247) jiejiedi 2012-11-27 2012-11-28 09:10:48 by nodding
[Gaussian] [已完结]过渡金属赝势基组错误301 (4/856) 小热胖胖 2012-11-26 2012-11-28 08:59:58 by lingao
[Gaussian] [已完结]多步反应的反应势垒如何确定 (6/3136) lzzjd 2012-11-24 2012-11-28 08:41:58 by CKX
[Gaussian] [已完结]审稿意见的意思 (6/798) zhaoyxcas 2012-11-26 2012-11-28 08:33:23 by weiyin1977
[Gaussian] 高斯构象搜索 (2/1060) zjs12309 2012-11-27 2012-11-28 07:43:32 by CKX
[Gaussian] [已完结]求助TST计算反应速率 (0/322) zhanghai_87 2012-11-27 2012-11-27 22:20:07 by zhanghai_87
[其他] [已完结]巯基的极性 (0/1208) xiaozufeng 2012-11-27 2012-11-27 22:15:50 by xiaozufeng
[Linux应 ] [已完结]集群中如何指定某一节点计算 (0/665) kent1022 2012-11-27 2012-11-27 21:52:09 by kent1022
[Gaussian] [已完结]关于碱的解离问题的理论计算 (0/160) 日光倾城echo 2012-11-27 2012-11-27 20:48:21 by 日光倾城echo
[Linux应 ] [已完结]硬盘空间问题 (0/276) vigaryang 2012-11-27 2012-11-27 19:51:19 by vigaryang
[Gaussian] [已完结]高人指点一下是不是能垒降低 速率常数一定增加啊    ( 1 2 ) (19/2161) maowenxue 2011-08-30 2012-11-27 18:16:07 by zhanghai_87
[其他] [已完结]Hamilton 量的对角元就是谱项的一级近似能量？ (0/248) helitrope 2012-11-27 2012-11-27 17:34:33 by helitrope
[Gaussian] [已完结]Quadrupole moment 的有关问题 (0/392) emai1l 2012-11-27 2012-11-27 16:37:42 by emai1l
[Semi-em ] [已完结]重金求MOPAC2009 or MOPAC 2002 source code (5/1101) galaxyqtm 2012-04-05 2012-11-27 13:41:19 by 猪猪爱吃肉
[Semi-em ] 【求助】ChemBio3D中使用MOPAC出现问题 (5/1414) 原核生物的马甲 2010-12-05 2012-11-27 13:39:09 by 猪猪爱吃肉
[量化新手 ] 【求助】请教MOPAC版权问题 (6/922) psfan 2010-05-16 2012-11-27 13:37:44 by 猪猪爱吃肉
[Gaussian] 关于校正因子的问题 (4/664) 111222000 2012-11-11 2012-11-27 13:14:15 by 111222000
[Gaussian] gauss cube=(full,Cards) 的得到电子总数 不等于 原子总电子数目。 (24/1356) nodding 2012-11-24 2012-11-27 11:44:46 by nodding
[Gaussian] [已完结]请问各位反应中碱性的强弱可以用高斯计算出来吗？ (1/489) 日光倾城echo 2012-11-26 2012-11-27 11:41:28 by huilaoshu999
[Gaussian] [已完结]用于结构优化和td计算的functional必须一样吗？ (2/300) huangshp 2012-11-21 2012-11-27 11:24:21 by huangshp
[Gaussian] [已完结]帮忙找一篇文献《猪链球菌两种糖代谢酶的结构与功能研究》 (0/139) Twitter 2012-11-27 2012-11-27 10:51:24 by Twitter
[其他] [已完结]求助NO2分子的LUMO和HOMO是多少？ (1/545) daoke 2012-11-15 2012-11-27 09:58:18 by marson
[其他] [已完结]过渡态qst2的问题 (7/1712) xujiajia 2012-11-26 2012-11-27 09:53:01 by marson
[Gaussian] [已完结]相转移催化剂能否进行理论计算？ (2/291) 日光倾城echo 2012-11-26 2012-11-27 09:14:33 by 日光倾城echo
[Gaussian] [已完结]MP2 方法找过渡态，出现问题，请大侠帮忙。 (1/524) sch 2012-02-09 2012-11-27 08:19:55 by 虫尾巴
[ChemOff ] [已完结]关于PCBM分子的构建与优化。 (4/1236) lozai 2012-11-25 2012-11-26 20:48:08 by quantum999
[Gaussian] [已完结]反应计算时的温度设定 (3/1331) luojin7653 2012-11-26 2012-11-26 17:26:36 by lishijunzong
[Gaussian] [已完结]【求助】说明电子分布情况是使用电子密度图还是HOMO能级图。 (5/1573) zky322003 2012-11-22 2012-11-26 17:06:15 by zhou2009
[Gaussian] [已完结]muliken 电荷分布和 PDOS图的基本概念简介和详细原理 (2/1469) zhangdaishan 2012-11-25 2012-11-26 16:47:00 by zhangdaishan
[Gaussian] [已完结]QST2计算出错    ( 1 2 ) (10/1756) S07111072 2012-11-21 2012-11-26 16:34:43 by gauss98
[Gaussian] [已完结]【求助】电子差分密度图Difference densities的做法 (0/364) zky322003 2012-11-26 2012-11-26 15:36:41 by zky322003
[Gaussian] [已完结]高手帮忙看下哪个反应路径最有可能发生？ (2/579) TheMatrix 2012-11-26 2012-11-26 15:24:45 by TheMatrix
[Gaussian] 求助关于自旋的问题 (2/515) starskyyy 2012-11-24 2012-11-26 13:30:26 by userhung
[Gaussian] [已完结]超级简单的新手问题，在gaussian中分子坐标中分子间距是怎么得到的 (7/1655) emai1l 2012-11-23 2012-11-26 10:19:38 by emai1l
[Gaussian] [已完结]关于自由基反应过渡态问题。 (7/2926) herarysara 2012-11-21 2012-11-26 09:49:49 by herarysara
[量化新手 ] [已完结]吡啶分子休克尔行列式 C和N之间的修正参数是多少 (0/1385) 小小学者 2012-11-25 2012-11-25 22:21:44 by 小小学者
[其他] [已完结]电化学计算中有关电极电势的问题 (7/2790) liukuan 2012-11-24 2012-11-25 17:05:57 by ZJboy
[量化新手 ] [已完结]密度泛函理论中 有效势的发散项是如何相消的？ (0/388) sophia1723 2012-11-25 2012-11-25 14:59:52 by sophia1723
[Gaussian] 【求助】用romp2方法计算静态的超计划率 (5/1439) kanglz 2011-03-09 2012-11-25 11:49:53 by loovfnd
[Gaussian] [已完结]优化柔性大分子的方法 (1/718) gongxd325 2012-11-25 2012-11-25 10:28:33 by hustyh0801
[Gaussian] [已完结]轨道分析 (3/693) weilikang 2012-11-22 2012-11-25 08:55:26 by zhou2009
[Gaussian] [已完结]l311执行不了 (1/378) nkleof 2012-11-24 2012-11-25 00:03:22 by 我的小名
[其他] [已完结][关贴]请教embeded cluster model及簇模型 (1/431) cenwanglai 2012-11-23 2012-11-24 20:52:49 by heshun
[其他] [已完结][关贴]电化学计算中有关电极电势的问题 (0/1082) duchunmei 2012-11-24 2012-11-24 12:13:24 by duchunmei
[Gaussian] [已完结]求高斯软件 (2/598) 化学1001B 2012-11-03 2012-11-24 08:06:52 by wang_dan1990
[Linux应 ] [已完结]用putty远程操作高斯，具体的linux命令 (4/2120) pangxiaohai 2012-11-21 2012-11-24 01:06:18 by taoyunwen
[Gaussian] [已完结]高斯运行自动停止 急急急 (1/556) zbxxxyyy 2012-11-23 2012-11-23 22:14:32 by gauss98
[Gaussian] [已完结]关于高斯09的一个例子 (0/746) 111222000 2012-11-23 2012-11-23 16:06:55 by 111222000
[Gaussian] [已完结]氢键键能 (2/871) 312080310 2012-11-22 2012-11-23 15:54:38 by lishijunzong
[Gaussian] [已完结]过渡态的多重度确定 (0/403) wms07 2012-11-23 2012-11-23 15:36:32 by wms07
[Gaussian] [已完结]G09中Cu4I4的基组输入问题 (4/465) liuwenfang 2012-11-21 2012-11-23 15:30:27 by liuwenfang
19065118/191首页上一页116117118119120121下一页
相关版块跳转
查看