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[热点] 限项规定 newfuzzy1 2026-01-24 刚刚
[其他] polyrate (1/331) 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 (4/835) 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 (1/389) lozai 2012-12-04 2012-12-04 10:32:47 by lozai
[Gaussian] [已完结]高斯出错 (1/334) lmingshu 2012-12-02 2012-12-04 10:05:01 by 左手疗伤
[Gaussian] [已完结]IRC问题。 (1/268) 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 ) (16/2042) 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 (14/1035) 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 (1/331) 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 (3/443) 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)(11/1030) renren123123 2012-11-26 2012-12-03 16:37:39 by huilaoshu999
[Gaussian] [已完结]高斯计算问题 (2/424) 1264761770 2012-12-03 2012-12-03 16:21:46 by huilaoshu999
[Gaussian] [已完结]NBO计算出错 (2/546) 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 (2/471) 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) (0/268) 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? (0/395) fatpig8832 2012-12-01 2012-12-03 11:06:57 by fatpig8832
[Molpro/ ] [已完结]molpro中的单位问题 (1/630) 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 (2/322) 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 (1/409) 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? (3/3144) 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 (0/294) zbxxxyyy 2012-12-02 2012-12-02 10:19:50 by zbxxxyyy
[Gaussian] [已完结]过渡态 (4/437) 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 (8/1329) 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 (2/795) xiaozufeng 2012-11-29 2012-12-01 19:29:43 by xy00083789
[Gaussian] [已完结]构型翻转 (4/580) 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 (2/883) 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 (2/869) celine蔡 2012-11-30 2012-12-01 15:12:05 by luojin7653
[Gamess/ ] [已完结]Qchem并行任务分配 (0/684) 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 (0/318) 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 ) (13/1623) ghyyhl 2012-11-23 2012-11-30 09:37:20 by ZZU2011
[Molpro/ ] [已完结]micro iteration not converged (0/294) 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 (4/1650) 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 ) (15/4065) LuPeng5366 2011-05-02 2012-11-30 02:31:02 by tiechong
[其他] [已完结]文献内容求助 (0/174) lynyan 2012-11-29 2012-11-29 20:28:52 by lynyan
[Gaussian] 【讨论】QST3 (5/910) 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 (0/254) 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 (0/203) 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 (0/231) 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? (3/423) 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 (0/724) zjx187 2012-11-28 2012-11-28 17:21:36 by zjx187
[Molpro/ ] [已完结]molpro 安装问题 (0/816) 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 (6/1642) 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 (1/213) 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 (4/747) 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 (6/2902) lzzjd 2012-11-24 2012-11-28 08:41:58 by CKX
[Gaussian] [已完结]审稿意见的意思 (6/703) zhaoyxcas 2012-11-26 2012-11-28 08:33:23 by weiyin1977
[Gaussian] 高斯构象搜索 (2/1028) 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 (0/297) zhanghai_87 2012-11-27 2012-11-27 22:20:07 by zhanghai_87
[其他] [已完结]巯基的极性 (0/1186) 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 (0/632) 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 (0/143) 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 (0/253) 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 ) (19/1941) 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? (0/216) helitrope 2012-11-27 2012-11-27 17:34:33 by helitrope
[Gaussian] [已完结]Quadrupole moment 的有关问题 (0/352) 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 (5/991) 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 (5/1289) 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 (6/810) 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 (4/599) 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。 (24/1219) 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? (1/437) 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? (2/255) 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》 (0/120) 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? (1/500) daoke 2012-11-15 2012-11-27 09:58:18 by marson
[其他] [已完结]过渡态qst2的问题 (7/1507) 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? (2/237) 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。 (4/1094) 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 (3/1236) 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。 (5/1460) 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 (2/1413) zhangdaishan 2012-11-25 2012-11-26 16:47:00 by zhangdaishan
[Gaussian] [已完结]QST2计算出错    ( 1 2 ) (10/1576) 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 (0/333) 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? (2/501) TheMatrix 2012-11-26 2012-11-26 15:24:45 by TheMatrix
[Gaussian] 求助关于自旋的问题 (2/452) 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 (7/1529) 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。 (7/2680) 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 (0/1350) 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 (7/2550) 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? (0/350) 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 (5/1300) 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 (1/669) gongxd325 2012-11-25 2012-11-25 10:28:33 by hustyh0801
[Gaussian] [已完结]轨道分析 (3/625) weilikang 2012-11-22 2012-11-25 08:55:26 by zhou2009
[Gaussian] [已完结]l311执行不了 (1/330) 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 (1/372) 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 (0/1051) duchunmei 2012-11-24 2012-11-24 12:13:24 by duchunmei
[Gaussian] [已完结]求高斯软件 (2/542) 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 (4/1960) 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 (1/513) 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 (0/714) 111222000 2012-11-23 2012-11-23 16:06:55 by 111222000
[Gaussian] [已完结]氢键键能 (2/820) 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 (0/382) 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 (4/383) liuwenfang 2012-11-21 2012-11-23 15:30:27 by liuwenfang
[Gaussian] gaussian如何判断反应物和产物之间有无过渡态??    ( 1 2 ) (10/1582) luosizuo 2012-11-19 2012-11-23 14:17:12 by cxcccxxx
[Gaussian] [已完结]钯正离子的多重度? (4/462) 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) (8/1131) tqquickly 2012-11-20 2012-11-23 11:46:30 by tqquickly
[其他] 【绘图】还在被没有动感的3D图困扰吗??看看HTML5新技术吧!! (评阅+3) (8/1483) heyo_123 2010-07-01 2012-11-23 07:53:06 by applefdsf
[Turbomo ] 抛砖引玉:turbomole手册的例子 (5/1268) 一声叹息010 2012-09-04 2012-11-23 06:43:29 by 一声叹息010
[量化新手 ] [已完结][关贴]扫描101错误,求高手指点。 (0/337) lxhlxh052c 2012-11-22 2012-11-22 21:31:14 by lxhlxh052c
[Gaussian] 【求助】新手关于gaussian运行求助!(急!急!急!悬赏求解!) (25/4441) jj2006 2011-01-15 2012-11-22 19:45:46 by wanghanlu
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