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[热点] *^O^* uurif6jml7 2026-06-12 刚刚
[量化新手 ] 【资源】有用的链接@厦门大学理论化学研究中心 (评阅+10) (8/4968) alexanderp 2011-02-14 2012-05-23 19:34:59 by ytguo123
[ADF/Dal ] [已完结]我的构型两个做出来HOMO LUMO轨道图怎么这种情况。求解释    ( 1 2 ) (11/2068) 婷婷-啦啦 2012-05-07 2012-05-23 17:06:12 by lxmn
[Gaussian] [已完结]关于用TS方法计算过渡态能垒的问题 (4/1770) 2010000174 2012-05-23 2012-05-23 16:20:30 by 2010000174
[Gaussian] IRC出现一个拐点是怎么会事？ (4/609) bond1 2012-05-21 2012-05-23 14:42:53 by bond1
[Linux应 ] 64位 LINUX 软件 CentOS-6.2-x86_64-LiveCD.iso (4/1311) jiajunw04 2012-05-22 2012-05-23 13:15:40 by woxiangfei
[Gaussian] [已完结]请问在Gaussian中如何固定结构然后再算单点能 (6/2384) jia11 2012-05-18 2012-05-23 12:10:58 by gujing136
[Gaussian] [已完结]如何预测一个反应能否进行 (3/796) vigaryang 2012-05-22 2012-05-23 09:42:25 by gujing136
[ADF/Dal ] [已完结]求助：关于ADF计算分子NBO (4/777) lipeng87 2011-06-21 2012-05-22 23:01:23 by manny
[Gaussian] 【求助】分子硬度或软度，亲电指数如何加关键词 (5/2942) 15200505003 2010-07-19 2012-05-22 19:11:39 by zpppanda111
[其他] [已完结]氢气、甲烷的振动到平动的弛豫时间？ (0/290) zhoudj1983 2012-05-22 2012-05-22 16:27:22 by zhoudj1983
[Gaussian] 【分享】GaussSum2.2.3及其相关组件安装 (30/4212) 吴大为 2010-06-14 2012-05-22 12:29:12 by navyzhang
[Gaussian] [已完结]怎么从高斯判断电子占据哪个原子轨道 (评阅+30) (0/1165) chenxiankai 2012-05-22 2012-05-22 10:48:04 by chenxiankai
[其他] [已完结]急急急！拓扑绝缘体Bi2Se3方面问题 (0/333) miaobotong 2012-05-21 2012-05-22 10:12:57 by miaobotong
[Gaussian] oniom_pcm enerqy读取 (0/429) astringent 2012-05-21 2012-05-22 10:12:33 by astringent
[其他] 量子化学 之 甄嬛体 和 华妃体    ( 1 2 3 4 ) (38/3885) 鱼妃 2012-05-13 2012-05-22 10:10:39 by 吴大为
[Gaussian] 高斯计算初始模型问题 (1/432) yhaih52 2012-05-21 2012-05-22 10:00:01 by gujing136
[Linux应 ] dmidecope显示内容的一些困惑 (3/815) kingleaves 2012-05-21 2012-05-22 09:27:03 by pwzhou
[Gaussian] [已完结]l301 错误 请大家帮忙 (2/504) shiwj 2012-05-21 2012-05-22 08:40:42 by shiwj
[Gaussian] 怎样从有机合成实验方向转到计算化学（用高斯），求助。 (6/1852) lixxxd 2011-08-19 2012-05-22 08:35:45 by xiaofu119
[Gaussian] Basis Set Exchange: v1.2.2 (1/1363) cavediger 2012-05-20 2012-05-22 02:56:55 by yalefield
[量化图形 ] [已完结]求GaussView 序列号 (2/5156) 流水似箭 2012-05-17 2012-05-21 20:47:54 by 流水似箭
[Gaussian] [已完结]怎么画出如下图 (4/1501) xpz0216 2012-05-20 2012-05-21 16:46:20 by nyzhaoyin
[Gaussian] ccsd(t)输出    ( 1 2 ) (16/1173) kent1022 2012-05-18 2012-05-21 16:40:59 by zhou2009
[Gaussian] [已完结]关于溶剂化效应-specific solvent effect的审稿意见 (2/798) swfc-lth2012 2012-05-12 2012-05-21 14:17:02 by swfc-lth2012
[Gaussian] [已完结]Link1批处理计算PCM进行不下去 (2/389) ZCY2009 2012-05-21 2012-05-21 13:12:35 by ZCY2009
[Molpro/ ] [已完结]Molpro so 计算问题，求帮助 (1/809) bin_tiao 2011-12-25 2012-05-21 06:59:40 by lipeiling
[Gaussian] [已完结]优化有问题 (2/305) tangshi141 2012-05-20 2012-05-20 21:44:10 by tangshi141
[Gaussian] [已完结]高斯计算偶极矩的问题 (2/2128) jayen3916 2012-05-20 2012-05-20 21:38:33 by beefly
[其他] 滑铁卢的地摊，各取所需吧 (评阅+5) (0/274) cavediger 2012-05-20 2012-05-20 20:56:38 by cavediger
[Gaussian] 【求助】急切寻求gaussian03 for linux.    ( 1 2 ) (18/2958) tangbaowei 2010-04-28 2012-05-20 15:37:24 by jove1782
[Linux应 ] 【求助】关于与Gaussian09兼容的Linux操作系统    ( 1 2 3 ) (20/3206) ZJboy 2011-01-21 2012-05-20 15:36:38 by jove1782
[Gaussian] 电子亲合能与结合能 (1/1516) kent1022 2012-05-19 2012-05-20 13:37:26 by lixf
[Gaussian] [已完结]高斯怎么算自由基的ESP (1/1758) chuchu6816 2012-05-17 2012-05-20 09:45:04 by yumu0411
[Gaussian] [已完结]Gauss中如何估算溶剂的分子半径 (1/897) kaluoyi2008 2012-05-16 2012-05-20 09:05:29 by 139564@chen
[NBO/AIM] [已完结]求关于NBO的中文资料.急！急！急！ (1/651) 笨笨熊2号 2012-05-19 2012-05-19 22:59:45 by zpppanda111
[Gaussian] 高斯批处理 (8/3912) gujing136 2012-04-29 2012-05-19 20:42:10 by ValYu
[Gaussian] [已完结]基组的大小对计算能量的影响 (4/1243) ldzh0531 2012-05-18 2012-05-19 20:31:07 by ldzh0531
[Gaussian] [已完结]求文献3篇 (0/166) gjr123 2012-05-19 2012-05-19 20:21:16 by gjr123
[量化新手 ] [关贴]送上一本《基础量子化学与应用》，我是新手，之前有这本书的话，多多见谅。 (1/841) chenxin1992 2012-05-17 2012-05-19 16:15:15 by 小红豆
[其他] 量化计算与找工作 (33/2609) beipiao616 2012-05-16 2012-05-19 15:48:32 by beipiao616
[Gaussian] 高斯优化问题？    ( 1 2 ) (12/1377) 111222000 2012-05-16 2012-05-19 12:19:24 by 111222000
[Gaussian] [已完结]急求帮助，请各位帮忙！谢谢计算NBO电荷分析出现如下问题 (6/2550) xuzhongy 2012-05-13 2012-05-18 15:43:42 by xuzhongy
[其他] 寡闻了，早有人用这样的基组：8-511G* 8-51G* (6/911) cavediger 2012-05-15 2012-05-18 14:25:21 by 阡陌蔓
[ChemOff ] 【求助】分子低能构象 (7/1506) vsl74 2010-05-25 2012-05-18 13:26:31 by 我的未来bsm
[量化新手 ] 【求助】大家做图的时候两条切线的交点叫onset点怎么做，有什么软件可以下载吗！ (7/1767) zanhn 2010-11-17 2012-05-18 11:45:15 by hx7111
[Gaussian] 高对称性分子的轨道不可约表示 (7/1783) gongyiweimu 2012-05-17 2012-05-18 11:23:52 by mmmy007
[其他] 突然发现《J Mol Graphics Modell》也不是那么差嘛！ (6/1698) yjcmwgk 2012-05-17 2012-05-18 11:22:48 by 雨晨田木
[Gaussian] [已完结]请教高人如何帮我修改错误~~~ (9/1537) 2010000174 2012-05-14 2012-05-18 11:00:06 by 2010000174
[Multiwfn] [已完结][关贴]紧急求助：“使用Multiwfn图形化研究弱相互作用” (0/387) mophyworld 2012-05-18 2012-05-18 10:29:27 by mophyworld
[Gaussian] [已完结]过渡态 (7/1539) lm214019 2012-05-16 2012-05-18 10:10:38 by fishdewow
[量化图形 ] [已完结]请问这几张图是用什么软件做的？非常感谢    ( 1 2 ) (11/2538) qczgzly 2012-01-13 2012-05-18 06:44:33 by meteoric30
[Multiwfn] [已完结]求教某些特定轨道的电子密度差图 (2/872) superrice 2012-05-17 2012-05-17 21:59:37 by superrice
[Gamess/ ] [已完结]分子轨道数 和 本征值数目 的关系 (3/1024) fwang2011 2012-03-04 2012-05-17 21:57:10 by fwang2011
[Gaussian] 波函稳定性计算的问题 (1/401) kent1022 2012-05-17 2012-05-17 20:48:39 by yjcmwgk
[Gaussian] [已完结]高斯ECP怎么输入？ (1/503) txf8378 2012-05-17 2012-05-17 15:29:36 by springxa
[Gaussian] [已完结]求助有没有人用过高斯计算过钌多吡啶配合物的发射光谱的呢~~ (2/378) 潴潴雯雯 2012-05-16 2012-05-17 15:19:31 by 潴潴雯雯
[ChemOff ] [已完结]如何安装chemoffice? (0/616) muranliusha 2012-05-17 2012-05-17 12:12:33 by muranliusha
[其他] 超线程与量化计算 (4/1183) piduil 2012-05-16 2012-05-17 10:28:46 by 雪狼乖乖
[Gaussian] [已完结]过渡金属磁性分析the spin magnetic moment (2/897) lujun2910 2012-05-16 2012-05-17 08:27:47 by lujun2910
[Gaussian] [已完结]Guassiian优化过渡态只有一个负78的虚频 (1/740) flypeng 2012-05-16 2012-05-16 20:54:34 by 书万里
[Gaussian] [已完结]高斯G3方法计算能量 (4/2245) lzzjd 2012-02-02 2012-05-16 19:20:27 by lzzjd
[其他] [已完结]在orgin3.5中pixel（像素）与波数的关系 (1/667) 啸月天狼 2012-05-15 2012-05-16 17:45:21 by liu108
[Gaussian] [已完结]拜求高人，解释这个出错是什么原因啊，非常感谢    ( 1 2 ) (10/1228) 雾溪之魅 2012-05-14 2012-05-16 14:45:23 by 雾溪之魅
[Gaussian] [已完结]对称性的怪异问题 (5/1156) forestwolf9291 2012-05-15 2012-05-16 10:50:13 by yjcmwgk
[其他] 华南师范大学 <结构化学>课件 第一章 (1/619) 20102400124 2012-05-15 2012-05-16 05:34:41 by Quan.
[Gaussian] [已完结]Gaussian总是出错，有图有真相 (5/783) ValYu 2012-05-14 2012-05-16 00:21:05 by ValYu
[Gaussian] [已完结]关于基组的描述 (3/840) gmy1990 2012-05-15 2012-05-15 21:04:37 by gmy1990
[Gaussian] [已完结]怎样构建合理的酶催化体系 (1/343) helitrope 2012-05-12 2012-05-15 20:29:01 by liu108
[量化新手 ] [已完结]谁告诉我置地‘中科院研究生院量子化学视频教程’如何下载？ (1/518) lgn 2012-04-18 2012-05-15 20:06:11 by my1003
[Gaussian] 【求助】请问absorption和excitation spectrum的区别 (4/1884) zzl7337 2010-11-04 2012-05-15 13:39:56 by 113865787
[Gaussian] 》》》》》》IR和Ramam波谱相关纵坐标《《《《《《 (0/570) 为学术科研提供� 2012-05-15 2012-05-15 13:12:08 by liailong
[其他] 审稿意见求助 (6/1160) bond1 2012-05-14 2012-05-15 12:48:41 by bond1
[量化新手 ] [已完结]RRKM 理论是不是只能计算基元反应的速率常数？ (1/1305) efeyer 2011-06-21 2012-05-15 12:24:47 by lipeng87
[Gaussian] [已完结]怎样利用gausview设置做一个rigid scan (0/660) THR1982 2012-05-15 2012-05-15 09:56:34 by THR1982
[其他] [已完结]请教黄昆因子huang-rhys factor 和 dushinsky rotation (1/3807) mengsk 2012-05-14 2012-05-14 19:27:36 by gmy1990
[Gaussian] [已完结]高斯计算吸脱附是否准确问题 (0/302) liujodan 2012-05-14 2012-05-14 17:30:42 by liujodan
[Gaussian] [已完结]用离子液体BmimCl做溶剂，在gaussian中如何输入 (0/789) kaluoyi2008 2012-05-14 2012-05-14 16:44:49 by kaluoyi2008
[NBO/AIM] [已完结]Gaussview做分子轨道图 (4/2224) haidaoqi789 2012-05-10 2012-05-14 14:29:27 by haidaoqi789
[Gaussian] [已完结]Gaussian运算求助 (5/686) baixian13 2012-05-14 2012-05-14 11:50:24 by baixian13
[Gaussian] [已完结]混合基组的使用 (9/2676) heqian9012 2012-05-12 2012-05-14 10:08:04 by gujing136
[Gaussian] [已完结]有关荧光激发态计算和发射光谱的难题 (6/1342) 飞鱼飞鱼 2012-05-10 2012-05-14 09:51:21 by 飞鱼飞鱼
[Gaussian] [已完结]怎样外推到CBS极限 (5/1041) kent1022 2012-05-10 2012-05-14 01:06:12 by mchen10
[Gaussian] [已完结][关贴]四个小分子的lumo和homo轨道能量的计算 (0/683) lucian118 2012-05-13 2012-05-13 23:43:34 by lucian118
[Gaussian] 【讨论】振动分析和ReadIso得到的H和G为何不同？ (1/492) gongxd325 2010-06-08 2012-05-13 23:12:50 by 雪狼乖乖
[Gaussian] [已完结][关贴]高斯优化后怎么做力场文件呢？ (0/679) 604758762 2012-05-13 2012-05-13 21:52:35 by 604758762
[Gaussian] [已完结]》》RHF优化水分子比UHF优化水分子构型Cpu-time长？《《    ( 1 2 ) (14/2287) 为学术科研提供� 2012-05-12 2012-05-13 17:53:18 by gujing136
[Gaussian] [已完结]溶剂化自由能计算 (1/1129) liu_qz 2012-05-12 2012-05-13 16:47:36 by liu_qz
[Gaussian] [已完结]TS计算出错 (8/2243) leizhao47 2012-05-08 2012-05-13 10:38:31 by leizhao47
[Gaussian] [已完结]怎样判定分子间发生能量传递，还是电子传递？有没有能级上级差上的要求？ (4/2101) hth1289 2012-05-11 2012-05-13 00:57:07 by Jasminer
[Gaussian] [已完结]》》》》》》》》》谁能告诉我水分子是怎么成键的吗《《《《《《《《 (7/2099) 为学术科研提供� 2012-05-01 2012-05-12 17:04:45 by liailong
[量化图形 ] Molden Density截图 简易背景由黑变白 (3/1329) mchen10 2011-05-11 2012-05-12 12:21:01 by nwwolfchj
[Gaussian] [已完结]qst2寻找过渡态有时会出现101错误 (7/1741) ldzh0531 2012-04-22 2012-05-12 11:41:12 by ldzh0531
[Gaussian] 【求助】G09 没有优化，直接算频率时出错 (9/2058) yanxiaomi688 2011-01-13 2012-05-12 05:40:05 by greta2009
[Gaussian] [已完结]吸收光谱 (3/514) zml2009 2012-05-11 2012-05-12 00:13:35 by pwzhou
[Gaussian] [已完结]QST2法如何寻找过渡态 (3/1240) hustzju 2012-05-10 2012-05-11 23:34:39 by spectmass
[Gaussian] ccdc问题？？？ (0/292) 111222000 2012-05-08 2012-05-11 21:17:48 by 111222000
[Gaussian] [已完结]gaussian计算ESR (0/798) 雪狼乖乖 2012-05-04 2012-05-11 21:12:00 by 雪狼乖乖
[Gaussian] [已完结]原子间mulliken电荷集居分析 (0/880) 思考会儿 2012-05-11 2012-05-11 15:49:00 by 思考会儿
[Gaussian] G09 TDDFT优化第一激发三重态的几何 多重度如何写 (11/2363) kentzhang 2011-07-13 2012-05-11 14:41:09 by 113865787
[SAPT/AO ] 大家给看看这个能量分解合理否？ (4/1625) kingleaves 2012-05-10 2012-05-11 14:00:37 by piaoma
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