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[热点] 拟解决的关键科学问题还要不要写 xps5000 2026-01-19 刚刚
[Gaussian] [已完结]通过哪种理论计算来证明反应生成何种产物 (6/440) 慢三儿 2011-06-08 2011-06-12 11:34:51 by 王中学
[其他] [已完结]求问电子亲和力和吸电子能力 (4/2120) jiangsuru 2011-06-11 2011-06-11 21:39:06 by jiangsuru
[Gaussian] [已完结]有关Gaussian03做"embedded cluster into point charge”的方法 (0/422) 百事可乐617 2011-06-08 2011-06-11 19:47:29 by 百事可乐617
[Gaussian] [已完结]cis 输出含义 (1/271) blueybz 2011-06-11 2011-06-11 15:17:02 by lihb734
[Gaussian] [已完结]协同反应过渡态的能量比分步反应的能量高？？？？急急急 (6/1325) 13512385488 2011-06-08 2011-06-11 14:58:36 by zhou2009
[Gaussian] [已完结]关于ADF与GAUSSIAN软件的分子结构优化 (2/1252) jinn_xiao 2011-05-26 2011-06-11 12:01:24 by 冲刺哦
[量化新手 ] [已完结]紧急求助，大家能不能帮忙提供个计算的思路    ( 1 2 ) (19/1595) happy111839 2011-04-20 2011-06-11 09:59:21 by happy111839
[Gaussian] [已完结]范德华相互作用参数获得 (2/806) liuyusuc 2011-06-10 2011-06-11 01:48:37 by recoli
[Gaussian] [已完结]在计算自由基时，L502报错 (金币≥1)(2/68) kathy2008 2011-06-09 2011-06-10 16:50:26 by kathy2008
[Gaussian] [已完结]求化合物F3GA在pH 7 下的离子化状态计算方法 (0/339) jewelseeker 2011-06-10 2011-06-10 16:48:58 by jewelseeker
[Gaussian] [已完结]请教LANL2DZ基组使用 (3/1549) jyzhao1981 2011-06-10 2011-06-10 15:16:55 by 冬天里的骄阳
[Gaussian] [已完结]新手请教大家自旋密度污染，不收敛的错误 (7/1732) llhhvhnh 2011-06-10 2011-06-10 13:03:09 by lihb734
[Gaussian] [已完结]急~ 输入文件的问题 CBS Extrapolate 的单点怎么写。 (0/191) musterants 2011-06-10 2011-06-10 10:38:08 by musterants
[量化新手 ] [已完结]如何通过计算证明C2分子存在 (2/636) hgbr2 2011-06-09 2011-06-10 00:58:37 by beefly
[量化新手 ] [已完结][关贴]小分子激发态（S1）出现一个很大虚频 (6/1390) daiyulan85 2011-06-05 2011-06-09 19:16:08 by daiyulan85
[其他] [已完结]有关氢键的问题 (3/593) ZHFK127414 2011-06-07 2011-06-09 16:53:28 by ZHFK127414
[Gaussian] [已完结]问个电子跃迁跟相应振动峰的关系 (3/1187) tsihu 2011-05-27 2011-06-09 16:26:47 by tsihu
[Gaussian] [已完结]求关于计算方法的中文文献 (0/127) 我的未来bsm 2011-06-09 2011-06-09 15:05:54 by 我的未来bsm
[其他] [已完结]σ* 在量子化学中表示神马的？ (2/567) 学员xHv0ye 2011-06-08 2011-06-09 12:03:09 by yalefield
[Gaussian] [已完结]有几种基态结构化合物光谱计算 (6/419) a349857460 2011-06-07 2011-06-09 11:49:13 by a349857460
[Gaussian] [已完结]轨道跃迁贡献 (金币≥100)(0/36) 晓玉儿 2011-06-09 2011-06-09 08:59:30 by 晓玉儿
[Gaussian] [已完结]急于解决oniom限制性优化过渡态出错，请高手指教！十万火急！！！非常感谢 (0/524) sxguoch 2011-06-09 2011-06-09 05:26:36 by sxguoch
[Gaussian] [已完结][关贴]坐标轴 分子坐标    ( 1 2 ) (19/1840) 天下枫叶 2011-05-31 2011-06-08 23:50:53 by liyuanhe211
[Gaussian] [已完结]产率一般怎么算呢？ (1/1894) huakai8710 2011-06-08 2011-06-08 23:47:53 by liyuanhe211
[Gaussian] [已完结]关于gaussian03中 extended huckel计算问题 (0/652) kuku6666 2011-06-08 2011-06-08 22:59:02 by kuku6666
[Gaussian] [已完结]下列关键词在什么时候用，大家看看 (2/429) aimonkey 2011-06-08 2011-06-08 16:01:58 by aimonkey
[Gaussian] [已完结]如何用Gaussian计算electron affinity，采用CNDO/S方法? (金币≥1)(2/46) kathy2008 2011-06-06 2011-06-08 15:38:09 by 00qiushi
[Gaussian] [已完结]这个错误怎么解决 (5/5171) xiaoboy185 2011-06-07 2011-06-08 15:04:46 by lixiaocat
[量化图形 ] [已完结]求助GaussSum 的问题 (0/524) sandy2011 2011-06-08 2011-06-08 14:07:41 by sandy2011
[Gaussian] [已完结]关于多个基组的问题 (2/320) daoshiliu 2011-06-07 2011-06-08 11:28:21 by daoshiliu
[Gaussian] [已完结]量化计算出的震动频率，震动类型Umbrella中文应该怎么说？ (1/336) lidapeng12 2011-06-08 2011-06-08 11:10:11 by yalefield
[Gaussian] [已完结]高斯中如何描述溶剂中键的断裂过程 (2/384) 20928140 2011-06-07 2011-06-07 23:04:38 by zhangmt
[量化新手 ] [已完结]结合能和结合自由能之间的区别？ (1/5206) sealanlan 2011-06-07 2011-06-07 22:35:58 by zhangmt
[其他] [已完结]如何得到t2g和eg轨道占据的比值 (0/2888) CMS7810 2011-06-07 2011-06-07 17:00:28 by CMS7810
[Gaussian] [已完结]求助gauss 09 说明书 (2/330) llhhvhnh 2011-06-07 2011-06-07 15:46:15 by llhhvhnh
[Semi-em ] [已完结]计算结合能纠结了，让我迷惑啊！ (5/1335) qianyang 2011-06-03 2011-06-07 10:53:03 by wenxianliu
[Gaussian] [已完结]gauss09 包含文件 的输入 (4/991) llhhvhnh 2011-06-07 2011-06-07 10:14:42 by llhhvhnh
[Gaussian] [已完结]g03并行出错，求助！ (1/616) liuzhengjun0427 2011-06-06 2011-06-07 08:33:15 by abbott
[NBO/AIM] [已完结]求AIM2000的中文使用说明一份 (3/952) liujkbenben 2011-05-07 2011-06-07 08:26:42 by liujkbenben
[Gaussian] [已完结]结构优化中遇到的问题 (9/1991) charityqi 2011-05-31 2011-06-07 06:42:30 by zhou2009
[Gaussian] [已完结]GAUSSIAN初学计算错误 (7/1082) xsw841020 2011-06-06 2011-06-06 21:17:48 by 小白如水
[Gaussian] [已完结]可以用Gauss计算比较分子被氧化的难易吗？ (7/1615) kgyl 2011-06-02 2011-06-06 14:04:03 by 雪狼乖乖
[Gaussian] [已完结]请问谁用过CNDO/S计算过？ (金币≥1)(2/21) kathy2008 2011-06-06 2011-06-06 13:52:54 by zhou2009
[Gaussian] [已完结]在unix环境下怎么计算你要的激发态，并将其优化 (金币≥18)(1/60) leigang812 2011-06-01 2011-06-06 12:05:05 by jove1782
[Semi-em ] [已完结]TEOS或MTES水解缩合反应的反应焓变 (0/1073) 云淡天高 2011-06-06 2011-06-06 10:15:35 by 云淡天高
[Gaussian] [已完结]前线轨道 (2/335) sunlong650 2011-05-05 2011-06-06 09:54:50 by meteoric30
[Gaussian] [已完结]TDDFT计算中如何考虑旋轨耦合影响 (7/1163) S07111072 2011-06-03 2011-06-06 08:29:25 by S07111072
[其他] [已完结]怎么画出三维立体密度图，用什么软件，谢谢！ (1/1383) meyhf 2011-06-05 2011-06-06 01:13:48 by mchen10
[ADF/Dal ] [已完结][关贴]ADF中preparation energy的计算 (1/614) wcz2008 2011-05-15 2011-06-05 17:08:46 by zhangfq7112
[Gaussian] [已完结]新手求助 (1/251) wangsha00101 2011-06-04 2011-06-05 15:52:01 by yongma2008
[ChemOff ] [已完结]水中水分子与水分子之间的氢键键长 (5/5003) zhuzihan_2001 2011-06-04 2011-06-05 11:44:48 by zhou2009
[Gaussian] [已完结]NBO 布居分析的问题 (8/1260) forestwolf9291 2011-05-31 2011-06-04 17:12:16 by boylc789
[Gaussian] [已完结]各位大侠 帮忙算下这个分子的长度呀 谢谢 (0/204) 邹彬 2011-06-04 2011-06-04 16:00:25 by 邹彬
[其他] [已完结][关贴]gaussview保存画好的分子时，出现错误，请高手求解？ (1/886) chenshuo527 2011-06-04 2011-06-04 13:19:12 by gmy1990
[量化图形 ] [已完结]重金求教这样的自旋密度图是怎么画出来的，最好是实践过的虫子们 (3/1193) zhangdi6802 2011-06-02 2011-06-04 10:17:50 by zhangdi6802
[Gaussian] [已完结]核四极耦合常数的计算 (6/1109) liuyusuc 2011-05-27 2011-06-04 09:04:39 by liuyusuc
[Gaussian] [已完结]轨道能量如何计算 (0/2418) blueybz 2011-06-03 2011-06-03 11:12:58 by blueybz
[Gaussian] [已完结]过渡态计算 (5/940) rock0927 2011-06-02 2011-06-03 08:35:08 by 独孤狼
[Gaussian] [已完结]高斯坐标输入 (0/656) rock0927 2011-06-02 2011-06-02 17:14:08 by rock0927
[Gaussian] [已完结]关于高斯 (0/175) wangyudany 2011-06-02 2011-06-02 16:46:09 by wangyudany
[Gaussian] [已完结]请问GaussView 5.0怎样在频率分析/简正模式中替换同位素 (0/438) 小p闲 2011-06-02 2011-06-02 14:03:31 by 小p闲
[Gaussian] [已完结]双自由基成分的计算死在128圈 (6/580) 求学者@凤子 2011-06-02 2011-06-02 10:44:26 by 求学者@凤子
[Gaussian] [已完结]过渡态计算 (4/1126) rock0927 2011-06-02 2011-06-02 09:09:01 by dx357
[Gaussian] [已完结]求助L914错误：Insufficient memory for a single shell combination in PrmRal (1/998) oyljw 2011-06-01 2011-06-01 11:06:16 by lxying
[Gaussian] [已完结]求gaussian view 软件 (1/426) rock0927 2011-05-30 2011-06-01 10:29:19 by xjrf1314
[量化新手 ] [已完结]金属络合物的光谱如红外等，用什么方法计算 (0/183) chfwang 2011-06-01 2011-06-01 08:49:31 by chfwang
[Gaussian] [已完结]求助 (金币≥5)(4/37) dxjdmy 2011-05-30 2011-06-01 08:23:59 by dxjdmy
[Gaussian] [已完结]怎么算Raman spectra ？？？ (2/413) lixue510 2011-04-27 2011-05-31 19:26:16 by nannan0707
[Turbomo ] [已完结]【求助】请教rimp2优化的并行问题，非常感谢 (2/463) 屠户 2011-05-30 2011-05-31 18:05:52 by 屠户
[Gaussian] [已完结]输出文件错误指教 (1/522) 游子8921 2011-05-31 2011-05-31 16:30:58 by 小鱼-加油
[Gaussian] [已完结]分子笛卡尔坐标 (0/823) rock0927 2011-05-31 2011-05-31 12:30:50 by rock0927
[Gaussian] [已完结]What is the hybrid orbital of oxygen in n-butanol? (3/290) dewpoint 2011-05-31 2011-05-31 07:26:16 by mchen10
[Gaussian] [已完结]最近做毕业论文，有个问题不能理解，望各位老师们指教。 (金币≥2)(1/126) 军拥天下 2011-05-30 2011-05-31 07:24:44 by fooo
[其他] [已完结]利用AIM预测原子间的作用力时显示0x004128d0 指令引用的0x054c1000内存 (0/213) tangss1981 2011-05-30 2011-05-30 19:13:48 by tangss1981
[量化新手 ] [已完结]构建解析势能函数的方法 (1/580) buddy_84 2011-05-30 2011-05-30 18:25:41 by recoli
[其他] [已完结]provided that non-centrosymmetry is maintained in the bulk翻译 (金币≥1)(2/35) cloudyfrog 2011-05-29 2011-05-30 18:23:52 by skill2010
[Gaussian] [已完结]最近做毕业论文，有个问题不能理解，望各位老师们指教。 (金币≥2)(0/42) 军拥天下 2011-05-30 2011-05-30 16:28:08 by 军拥天下
[Gaussian] [已完结]急求gaussian03软件 (2/687) 逝水流年sj 2011-05-28 2011-05-30 14:38:36 by chem_shilly
[Gaussian] [已完结]怎样用Gaussian软件计算不同的温度下的水的热力学? (0/356) lizh523 2011-05-30 2011-05-30 10:12:26 by lizh523
[Gaussian] [已完结]HOMO简并怎么处理 (4/599) 树上搭窝 2011-05-21 2011-05-30 09:58:24 by 树上搭窝
[Gaussian] [已完结]求助，怎么让频率计算更加能多考虑低频 (2/250) NUPT 2011-05-29 2011-05-29 20:11:31 by NUPT
[Gaussian] [已完结]求助各位gaussian大侠 (4/772) sqh929 2011-05-28 2011-05-29 15:46:18 by 独唱团
[Gaussian] [已完结][关贴]溶液中静电能等的计算 (0/293) xylz6188 2011-05-29 2011-05-29 15:18:09 by xylz6188
[Gaussian] [已完结]高斯计算中如何得到键的重叠布居数？ (0/619) jdztcxy 2011-05-29 2011-05-29 13:58:04 by jdztcxy
[Gaussian] [已完结][关贴]紫外可见光谱的计算 (5/695) chemhehe 2011-05-28 2011-05-29 09:55:48 by wushidi
[Molpro/ ] [已完结]正则轨道和自然轨道 (1/2379) mei1988925 2011-05-27 2011-05-28 19:32:24 by coolrainbow
[Gaussian] [已完结]关于POP=NBODel (3/418) forestwolf9291 2011-05-27 2011-05-28 11:23:13 by forestwolf9291
[Gaussian] [已完结]求助............... (1/197) chiweijie 2011-05-28 2011-05-28 11:07:58 by zmcommon
[Gaussian] [已完结]有两个问题很困惑！ (1/335) xcyqyz5233 2011-05-27 2011-05-27 17:49:22 by yongma2008
[Gaussian] [已完结]Gaussian 磁矩难题求解 (2/401) 醋溜小白菜 2011-05-25 2011-05-27 17:32:10 by 醋溜小白菜
[Gaussian] [已完结]铁氧卟啉氧化植物甾醇文献 铁氧卟啉氧化乙烯文献 (1/432) qinfang 2011-05-25 2011-05-27 16:43:20 by heyo_123
[Gaussian] [已完结][关贴]环糊精与药物模拟 (金币≥100)(0/39) 天下枫叶 2011-05-27 2011-05-27 15:36:19 by 天下枫叶
[Gaussian] [已完结]分子OPT和用TD-DFT计算吸收光谱必须使用相同的基组和弥散吗 (3/1398) wfr8killer 2011-05-09 2011-05-27 14:45:50 by meteoric30
[ADF/Dal ] [已完结]求助：ADF最新license，谢谢哈，呵呵 (3/916) lipeng87 2011-05-26 2011-05-27 13:33:23 by lipeng87
[其他] [已完结]翻译 分子the pyridinium-N-phenolate betaine dye (金币≥1)(6/52) cloudyfrog 2011-05-26 2011-05-27 12:06:09 by cloudyfrog
[Gaussian] [已完结]计算orbital composition    ( 1 2 ) (10/1819) meteoric30 2011-05-24 2011-05-27 10:11:33 by cavediger
[其他] [已完结]求助Bond-Bending Force 这个译成中文该怎么表述？ (评阅-5) (2/624) txf10 2011-05-27 2011-05-27 09:44:38 by 花落流水
[Gaussian] [已完结]金属离子怎么计算不对呢？大虫们帮忙看一下谢谢啊！ (3/873) 端木青 2011-05-26 2011-05-27 08:27:34 by kaegi
[Turbomo ] [已完结]【turbomole】练习mpgrad所遇的问题，请求帮助，非常感谢 (0/565) 屠户 2011-05-26 2011-05-26 22:33:10 by 屠户
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