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[热点] 溴的反应液脱色 18232227466 2026-01-17 刚刚
[Gaussian] [已完结]out of disk space 请大家帮帮忙    ( 1 2 ) (13/1621) ghyyhl 2012-11-23 2012-11-30 09:37:20 by ZZU2011
[Molpro/ ] [已完结]micro iteration not converged (0/293) 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 (4/1645) 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 ) (15/4056) LuPeng5366 2011-05-02 2012-11-30 02:31:02 by tiechong
[其他] [已完结]文献内容求助 (0/173) lynyan 2012-11-29 2012-11-29 20:28:52 by lynyan
[Gaussian] [已完结]不同的基组计算结果电荷不一样 (0/252) 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？ (2/611) lingao 2012-11-28 2012-11-29 10:42:52 by lingao
[Gaussian] [已完结]polyrate (0/200) 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 (0/228) 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？ (3/420) 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 (0/720) zjx187 2012-11-28 2012-11-28 17:21:36 by zjx187
[Molpro/ ] [已完结]molpro 安装问题 (0/815) 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 (6/1637) 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 (1/211) 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 (4/746) 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 (6/2898) lzzjd 2012-11-24 2012-11-28 08:41:58 by CKX
[Gaussian] [已完结]审稿意见的意思 (6/693) zhaoyxcas 2012-11-26 2012-11-28 08:33:23 by weiyin1977
[Gaussian] [已完结]求助TST计算反应速率 (0/295) zhanghai_87 2012-11-27 2012-11-27 22:20:07 by zhanghai_87
[其他] [已完结]巯基的极性 (0/1185) 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 (0/631) 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 (0/142) 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 (0/252) 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 ) (19/1924) 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？ (0/214) helitrope 2012-11-27 2012-11-27 17:34:33 by helitrope
[Gaussian] [已完结]Quadrupole moment 的有关问题 (0/349) 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 (5/990) galaxyqtm 2012-04-05 2012-11-27 13:41:19 by 猪猪爱吃肉
[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？ (1/433) 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？ (2/250) 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》 (0/118) 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？ (1/497) daoke 2012-11-15 2012-11-27 09:58:18 by marson
[其他] [已完结]过渡态qst2的问题 (7/1484) 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？ (2/233) 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。 (1/485) 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。 (4/1091) 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 (3/1224) 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。 (5/1448) 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 (2/1408) zhangdaishan 2012-11-25 2012-11-26 16:47:00 by zhangdaishan
[Gaussian] [已完结]QST2计算出错    ( 1 2 ) (10/1574) 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 (0/331) 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？ (2/494) TheMatrix 2012-11-26 2012-11-26 15:24:45 by TheMatrix
[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 (7/1514) 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。 (7/2675) 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 (0/1345) 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 (7/2523) 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？ (0/348) sophia1723 2012-11-25 2012-11-25 14:59:52 by sophia1723
[Gaussian] [已完结]优化柔性大分子的方法 (1/669) gongxd325 2012-11-25 2012-11-25 10:28:33 by hustyh0801
[Gaussian] [已完结]轨道分析 (3/610) weilikang 2012-11-22 2012-11-25 08:55:26 by zhou2009
[Gaussian] [已完结]l311执行不了 (1/326) 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 (1/362) 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 (0/1048) duchunmei 2012-11-24 2012-11-24 12:13:24 by duchunmei
[Gaussian] [已完结]求高斯软件 (2/539) 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 (4/1958) 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 (1/508) 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 (0/713) 111222000 2012-11-23 2012-11-23 16:06:55 by 111222000
[Gaussian] [已完结]氢键键能 (2/815) 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 (0/379) 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 (4/374) liuwenfang 2012-11-21 2012-11-23 15:30:27 by liuwenfang
[Gaussian] [已完结]钯正离子的多重度？ (4/454) wms07 2012-09-07 2012-11-23 12:34:09 by wms07
[Gaussian] [已完结]Gaussian新手求助（频率计算） (8/1130) tqquickly 2012-11-20 2012-11-23 11:46:30 by tqquickly
[量化新手 ] [已完结][关贴]扫描101错误，求高手指点。 (0/336) lxhlxh052c 2012-11-22 2012-11-22 21:31:14 by lxhlxh052c
[其他] [已完结]量子力学 (4/852) lejiabo1103 2012-11-17 2012-11-22 17:00:49 by lejiabo1103
[Semi-em ] [已完结]求计算三环唑这种物质各原子电子密度 (0/451) 思者无疆 2012-11-22 2012-11-22 16:50:09 by 思者无疆
[Semi-em ] [已完结]求计算物质各原子电子密度的化学软件 (0/759) 思者无疆 2012-11-22 2012-11-22 15:58:51 by 思者无疆
[Gaussian] [已完结]请问拉曼光谱怎么用gview查看啊 (3/423) xyz7819227 2012-11-22 2012-11-22 10:32:35 by xyz7819227
[Gaussian] [已完结]反应机理 (8/684) lei234 2012-11-19 2012-11-22 08:50:30 by ZZU2011
[Gaussian] [已完结]scan的时候，怎么把输入文件放进去就出来了 (8/1265) 银色蒲公英 2012-04-27 2012-11-22 07:56:48 by zx2456
[文章故事] [已完结]文章投稿 (QC强帖+1)(6/971) mawenfeng415 2012-10-29 2012-11-22 00:43:42 by beefly
[其他] [已完结]TOPMOD的编译，一点不懂。 (1/609) gouyi 2012-11-21 2012-11-21 20:29:46 by anionxt
[Gaussian] [已完结]求gaussian算化学吸附能方法？ (8/2747) herarysara 2011-12-20 2012-11-21 15:30:25 by herarysara
[Gaussian] [已完结]求助：利用gaussian计算分子与电场作用的某些量 (0/408) emai1l 2012-11-21 2012-11-21 13:57:38 by emai1l
[Gaussian] [已完结]怎么输出 原子中核心电子的空间分布文件？ (3/411) nodding 2012-11-20 2012-11-21 11:28:27 by nodding
[其他] [已完结][关贴]请问在断点边界条件下波函数怎么平移？ (0/249) chenxiankai 2012-11-21 2012-11-21 07:05:42 by chenxiankai
[Gaussian] [已完结]g09在win7下有无使用核数的限制 (3/659) 172304 2012-10-17 2012-11-21 00:35:09 by taoyunwen
[Gaussian] [已完结]gaussian计算后使用gaussview的问题 (1/412) celine蔡 2012-11-20 2012-11-21 00:10:20 by taoyunwen
[量化新手 ] [已完结]怎样找程序 (2/347) lihao_1990 2012-11-20 2012-11-20 23:24:50 by virtualzx
[Gaussian] [已完结][关贴]有人做过Lennard-Jones potential 吗？势能面扫描时两个分子间的距离怎么设定啊？ (1/411) 15064003012 2012-10-19 2012-11-20 21:30:04 by zx2456
[Gaussian] [已完结]Spin density 查看 (0/615) luojin7653 2012-11-20 2012-11-20 18:16:54 by luojin7653
[Gaussian] [已完结]过渡态 (0/210) lmingshu 2012-11-20 2012-11-20 15:23:47 by lmingshu
[Gaussian] [已完结]low-lying conformer (0/203) ymxx 2012-11-20 2012-11-20 15:20:31 by ymxx
[Gaussian] [已完结]G09中Cu4I4的基组输入问题 (0/318) liuwenfang 2012-11-20 2012-11-20 15:06:00 by liuwenfang
[Molpro/ ] [已完结]【新手求助】关于molpro中的wf值 (0/841) lihao_1990 2012-11-20 2012-11-20 10:10:37 by lihao_1990
[Gaussian] [已完结]赝势计算频率的时候出现L301错误    ( 1 2 ) (14/1877) xjrf1314 2012-10-27 2012-11-20 09:05:17 by xjrf1314
[量化新手 ] [已完结]原子轨道合成分子轨道的问题 (3/1115) feynman1965 2012-09-16 2012-11-20 06:39:41 by shangxin.lin
[Gaussian] [已完结][关贴]求Gaussian高手指点（寻找过渡态）！！    ( 1 2 ) (12/2165) 学员jDhte6 2012-10-29 2012-11-20 00:39:50 by 喻儿在线
[Gaussian] [已完结]在window 7下装的单机版的高斯09是不是不能通过编程来运算呀 (0/248) zbxxxyyy 2012-11-19 2012-11-19 22:17:16 by zbxxxyyy
[Gaussian] [已完结]Gaussian优化构型时的最大步骤是多少 (8/1421) 刘志凌 2012-11-18 2012-11-19 19:19:59 by 刘志凌
[量化新手 ] [已完结]为什么中性氧分子算出来的能量比得到一个电子的氧分子高？ (0/536) t13340033021 2012-11-19 2012-11-19 18:05:41 by t13340033021
[ADF/Dal ] [已完结]求助adf如何在画level的图中同时画出较大fragment的level (0/369) ljcy 2012-11-19 2012-11-19 13:27:44 by ljcy
[ADF/Dal ] [已完结]有关dalton程序的安装 (6/1200) 迷茫的小飞侠 2012-11-14 2012-11-19 12:41:36 by 迷茫的小飞侠
[Gaussian] [已完结]液相优化总是出现虚频，怎么解决？ (3/796) 我的未来bsm 2012-11-01 2012-11-19 11:02:45 by vigaryang
[Gaussian] [已完结]新手中的新手 大仙帮我看看这个怎么处理啊 (4/492) 蠢蠢欲动 2012-11-04 2012-11-19 09:51:25 by marson
[Gamess/ ] [已完结]GAMESS的IRC出错，计算得到的中间体不是预想的最稳定结构 (0/527) jianqin 2012-11-19 2012-11-19 09:47:32 by jianqin
[Gaussian] [已完结]势能面扫描 (3/885) weilikang 2012-10-30 2012-11-19 09:44:43 by marson
[Gaussian] [已完结]新手求助：计算中断 (2/474) 舟之系不 2012-11-16 2012-11-19 09:33:41 by 舟之系不
[Gaussian] [已完结]急求有关CEP-4G的基组计算问题！ (0/288) haiyanzou 2012-11-19 2012-11-19 09:00:14 by haiyanzou
[Gaussian] [已完结]Stable 关键字计算 (8/734) t13340033021 2012-11-16 2012-11-18 22:21:28 by Jasminer
[Gaussian] [已完结]关于高斯频率计算的问题 (1/1365) polaris2 2012-11-18 2012-11-18 20:28:38 by gauss98
[Gaussian] [已完结]Gaussian 输出文件PE和N-N的区别？ (3/728) gongyiweimu 2012-11-15 2012-11-18 19:45:40 by lishijunzong
[Gaussian] [已完结]如何计算BSSE-corrected two body interaction energy (0/305) 马丽娟 2012-11-18 2012-11-18 16:47:29 by 马丽娟
[Gaussian] [已完结]gaussian优化具体步骤，怎么总是出现问题？ (0/240) 心仪天下 2012-11-18 2012-11-18 16:35:53 by 心仪天下
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