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[热点] 限项规定 newfuzzy1 2026-01-25 刚刚
[Turbomo ] 【求助】再请教orca计算结果中的成键和反键轨道问题 (1/607) tanghao86 2010-07-14 2012-11-22 19:09:37 by 一声叹息010
[Turbomo ] 【求助】请问orca的可视化软件有什么？ (7/2599) yjcmwgk 2010-03-10 2012-11-22 18:49:48 by 一声叹息010
[Turbomo ] 【求助】谁用过ORCA，感觉如何？谢谢各位，呵呵 (8/2037) yjcmwgk 2010-03-02 2012-11-22 18:34:23 by 一声叹息010
[Turbomo ] 【求助】轨道波函数的绘制 (4/1212) solarman 2010-09-12 2012-11-22 18:25:30 by 一声叹息010
[量化新手 ] 用什么软件做电荷分布比较准确一点，请高手指点！ (7/1566) wofjg2008 2012-11-21 2012-11-22 17:21:57 by wofjg2008
[其他] [已完结]量子力学 (4/861) 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 (0/452) 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 (0/761) 思者无疆 2012-11-22 2012-11-22 15:58:51 by 思者无疆
[Gaussian] 新手求助相互作用能和BSSE校正问题 (0/442) jlsdyac 2012-11-21 2012-11-22 14:29:03 by jlsdyac
[Gaussian] 【求助】chk 文件不能正常转为fchk文件是为什么啊 (4/1640) 伟明 2011-04-01 2012-11-22 14:20:24 by a小兔儿a
[Gaussian] 投稿求助 (0/208) liuliuji 2012-11-22 2012-11-22 11:48:13 by liuliuji
[Gaussian] [已完结]请问拉曼光谱怎么用gview查看啊 (3/424) 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 (8/1283) 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)(6/977) 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。 (1/610) gouyi 2012-11-21 2012-11-21 20:29:46 by anionxt
[Gaussian] 不同多重度下能隙之间的比较 (3/446) 婷婷-啦啦 2012-11-20 2012-11-21 20:08:32 by lilittle2004
[Gaussian] gaussian09 能用融核或者协处理器吗？ (2/404) gauss98 2012-11-19 2012-11-21 16:32:43 by 风间的记忆
[Gaussian] [已完结]求gaussian算化学吸附能方法？ (8/2765) 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 (0/411) 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？ (3/419) nodding 2012-11-20 2012-11-21 11:28:27 by nodding
[其他] vasp计算过程中电荷的变化 (27/1615) wangzg9292 2012-11-18 2012-11-21 09:15:46 by springsunyj
[其他] 【讨论】想自学量子化学、分子模拟，需要什么数学基础？ (5/1173) zhaojiaji 2010-11-02 2012-11-21 08:01:55 by 钓鱼大神
[其他] [已完结][关贴]请问在断点边界条件下波函数怎么平移？ (0/251) 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 (3/666) 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 (2/351) 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？ (1/412) 15064003012 2012-10-19 2012-11-20 21:30:04 by zx2456
[Gaussian] [已完结]Spin density 查看 (0/619) luojin7653 2012-11-20 2012-11-20 18:16:54 by luojin7653
[Gaussian] [已完结]过渡态 (0/214) lmingshu 2012-11-20 2012-11-20 15:23:47 by lmingshu
[Gaussian] [已完结]low-lying conformer (0/206) 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 (0/321) liuwenfang 2012-11-20 2012-11-20 15:06:00 by liuwenfang
[Gaussian] 【求助】这是什么错误？ (6/2309) sjjnew101 2010-12-07 2012-11-20 13:11:50 by L知行合一
[Gaussian] 【求助】关于相互作用能Interaction energy 和晶格能 lattice energy的计算 (4/1578) willcy722 2011-04-13 2012-11-20 10:35:03 by wdali
[Molpro/ ] [已完结]【新手求助】关于molpro中的wf值 (0/845) 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 ) (14/1881) xjrf1314 2012-10-27 2012-11-20 09:05:17 by xjrf1314
[Gaussian] 过渡态计算问题 (2/415) lixiaona158 2012-11-08 2012-11-20 08:18:45 by lixiaona158
[量化新手 ] [已完结]原子轨道合成分子轨道的问题 (3/1125) feynman1965 2012-09-16 2012-11-20 06:39:41 by shangxin.lin
[Gaussian] 【求助】Gaussian 能计算的体系大小    ( 1 2 ) (10/1814) yidiandian2703 2010-07-14 2012-11-20 02:41:54 by virtualzx
[Gaussian] [已完结][关贴]求Gaussian高手指点（寻找过渡态）！！    ( 1 2 ) (12/2188) 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 (0/251) 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 (8/1435) 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？ (0/540) 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 (0/370) 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 (6/1202) 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？ (3/811) 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 (4/501) 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 (3/888) 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！ (0/291) haiyanzou 2012-11-19 2012-11-19 09:00:14 by haiyanzou
[Gaussian] [已完结]Stable 关键字计算 (8/743) 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 (1/1368) 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？ (3/731) 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 (0/313) 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？ (0/245) 心仪天下 2012-11-18 2012-11-18 16:35:53 by 心仪天下
[Gaussian] [已完结][关贴]Gaussian 计算出的能量有问题    ( 1 2 ) (11/1332) dybf0428 2012-11-14 2012-11-18 10:17:35 by beefly
[Gaussian] [已完结][关贴]高斯激发态优化关于文献描述作业设置请教 (2/352) oneil 2012-11-16 2012-11-17 23:43:05 by oneil
[Gaussian] [已完结]求高人指点作图方法 (4/828) huosuhong 2012-11-17 2012-11-17 23:14:23 by sobereva
[Gaussian] [已完结]有两个单电子，但自旋正好相反，高斯计算是spin是1还是3    ( 1 2 ) (10/1921) chm_liyx 2012-11-16 2012-11-17 22:01:16 by 南飞探
[Gaussian] [已完结]2D-scan求助    ( 1 2 ) (18/1372) xiemin8761 2012-11-12 2012-11-17 14:43:14 by xiemin8761
[其他] [已完结]各位虫友：HYDRAQL software是什么？？ (1/305) liuli871225 2011-09-06 2012-11-17 14:33:52 by yc行云流水
[量化新手 ] [已完结]如何得到势能面的二维平面图或三维立体图？ (6/2184) rxqcpu 2011-10-11 2012-11-17 08:20:27 by xiemin8761
[Gaussian] 高斯中断 (1/396) 111222000 2012-11-14 2012-11-17 00:12:28 by yoghurt117
[其他] 【转载】瞅瞅咱这理论化学专业    ( 1 2 3 ) (21/1898) 鱼妃 2012-11-12 2012-11-16 18:39:28 by jumper158
[Gaussian] [已完结]B3LYP/cc-pVTZ//MP2/6-31G**的含义 (9/2344) vigaryang 2012-11-15 2012-11-16 17:29:00 by abbott
[量化新手 ] [已完结]去哪可以查找一些物质的分子结构和电荷分布？ (0/457) wofjg2008 2012-11-16 2012-11-16 16:33:03 by wofjg2008
[Gaussian] [已完结]236PCDFs的gauss计算问题 (3/304) Majere 2012-11-15 2012-11-16 14:29:24 by gauss98
[Gaussian] [已完结][关贴]求助用gaussian 09w 计算ECD谱 (0/408) liujieqing 2012-11-16 2012-11-16 14:23:54 by liujieqing
[Gaussian] [已完结][关贴]请教产生Gaussian可用的聚合物的3D分子结构的方法 (0/450) gongxd325 2012-11-16 2012-11-16 13:33:20 by gongxd325
[Gaussian] [已完结]结合能 (2/314) 717414324 2012-11-15 2012-11-16 09:04:49 by lishijunzong
[Gaussian] [已完结]什么是APT Charge？ (1/1511) wofjg2008 2012-11-15 2012-11-16 01:19:15 by beefly
[Gaussian] 【文献学习】Gaussian计算近边吸收精细结构JACS论文一篇（2012） (3/857) cenwanglai 2012-11-15 2012-11-15 22:55:16 by zy54382
[量化新手 ] [已完结]maximum allowed number of steps是如何确定的？ (0/440) jchenah 2012-11-15 2012-11-15 20:29:27 by jchenah
[Gaussian] [已完结][关贴]关于NBO与分子轨道问题 (0/673) 312080310 2012-11-15 2012-11-15 19:03:06 by 312080310
[Gaussian] [已完结]能级之差为多少时可认为已经到达离解限 (3/377) kent1022 2012-11-12 2012-11-15 16:53:53 by kent1022
[Gaussian] [已完结]乙醇胺与CO2相互作用的计算 (0/273) vigaryang 2012-11-15 2012-11-15 15:40:02 by vigaryang
[Gaussian] [已完结]高手帮我分析一下这个Molecular Orbital图 (7/2134) LuPeng5366 2011-10-25 2012-11-15 13:37:10 by lilachi
[ADF/Dal ] [已完结]ROSMO-RS模块计算汽化焓 (2/580) 一明法师 2012-09-25 2012-11-15 11:09:33 by 心仪天下
[Gaussian] 如何修改opt中的maxcycle?maximum allowed number of steps是如何确定的？ (0/719) jchenah 2012-11-15 2012-11-15 06:41:24 by jchenah
[Molpro/ ] 【求助】选择活化空间有什么技巧    ( 1 2 ) (10/2006) she2holyboy 2010-12-15 2012-11-15 05:27:03 by 121099
[Gaussian] gaussian中转动惯量的计算 (1/920) 埃菲尔great 2012-11-14 2012-11-15 03:29:08 by chembetsey
[量化新手 ] 讨论：分子点群，分子对称性，态对称性，轨道对称性概念 (0/1156) daiyulan85 2012-11-14 2012-11-14 22:19:48 by daiyulan85
[NBO/AIM] [已完结]杂化轨道 (0/343) zm_tbw 2012-11-14 2012-11-14 19:21:48 by zm_tbw
[Gaussian] [已完结]计算二噁英时G03 ERROR l301怎么处理 (4/483) Majere 2012-11-14 2012-11-14 18:00:21 by Majere
[Gaussian] [已完结]如何计算两分子相互作用对HOMO\LUMO以及电离能的影响 (0/494) Mr_WuSH 2012-11-14 2012-11-14 16:45:26 by Mr_WuSH
[Gaussian] [已完结]gaussian程序中怎么拉伸一个分子或者分子链 (7/1503) 搁浅蛟 2012-11-14 2012-11-14 13:09:00 by gauss98
[其他] [已完结]求助 (0/149) ymxx 2012-11-14 2012-11-14 11:53:02 by ymxx
[Gaussian] [已完结][关贴]请问如何在不降低对称性的条件下消除虚频 (7/1231) djl2008d 2012-11-08 2012-11-14 10:42:52 by chembetsey
[Gaussian] [已完结]IRC端点优化 (5/878) lmingshu 2012-11-09 2012-11-14 10:35:03 by lishijunzong
[量化新手 ] [已完结]结构化学之量子基础部分的一道习题 (2/926) wan1025 2012-11-13 2012-11-14 09:02:53 by hakuna
[其他] [关贴]寻自由基反应机理方向志同道合者 (5/645) qianniandaxi 2012-10-25 2012-11-14 08:07:53 by qianniandaxi
[Gaussian] [已完结]full quartic force field? (0/175) nwwolfchj 2012-11-13 2012-11-13 22:58:05 by nwwolfchj
[Gaussian] [已完结]关于轨道组分的问题 (0/162) feynman1965 2012-11-13 2012-11-13 22:12:17 by feynman1965
[Gaussian] 关于homo和lumo的试图问题 (0/326) 111222000 2012-11-13 2012-11-13 21:22:05 by 111222000
[Gaussian] 输出结果与gv显示结果不同 (1/341) kent1022 2012-11-09 2012-11-13 20:49:01 by kent1022
[Gaussian] [已完结]2重和3重成键 (3/606) 轩辕重出江湖 2012-11-13 2012-11-13 16:36:02 by sobereva
[量化图形 ] [已完结]帮忙看一下文献中的图是拿什么软件做出来的？谢谢 (9/1355) 442699732 2012-11-07 2012-11-13 16:26:13 by 442699732
[Gaussian] [已完结]为什么用MP2/6-311++G(d，p) 优化苯环有-200多的虚频啊？ (6/826) 1maomao 2012-11-09 2012-11-13 14:09:03 by 1maomao
[Gaussian] [已完结]新手求解：未知对称性或者空间结构的分子，怎么预先画分子结构进行高斯计算优化的？ (1/413) kavey 2012-11-13 2012-11-13 12:39:33 by artical
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