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[热点] 现代”学阀”该如何界定 iaeyuan 2026-09-20 刚刚
[量化新手 ] [已完结]Gaussian怎么做石墨烯的计算 (5/1924) cjl1761 2012-05-25 2012-05-31 17:06:48 by B4-449
[Gaussian] [已完结]感到疑惑的HF能量的问题 (3/1181) 游子8921 2012-05-30 2012-05-31 15:08:43 by 游子8921
[Gaussian] [已完结]Gaussian 03中PCM计算？ (1/681) abing_1981 2012-05-26 2012-05-31 10:48:25 by abing_1981
[ADF/Dal ] [已完结]ADF中不同原子使用不同方法的语法怎么写啊 (1/472) yhpan 2012-05-30 2012-05-31 10:45:08 by nyzhaoyin
[Gaussian] [已完结]悬赏：为什么会这个样子？！ (0/285) Captain-Jack 2012-05-30 2012-05-31 10:44:44 by Captain-Jack
[Gaussian] [已完结]Gauss算溶剂化如何指定溶剂半径 (2/729) kaluoyi2008 2012-05-30 2012-05-31 10:40:18 by kaluoyi2008
[Gaussian] [已完结][关贴]ECD 计算结果怎么作图 (1/526) nathanzcl 2012-05-30 2012-05-31 10:39:35 by nathanzcl
[Gaussian] [已完结]求好心人帮忙用Gaussian在G2或G3条件下计算该小分子的生成热。 (0/515) alexwpch 2012-05-31 2012-05-31 10:39:13 by alexwpch
[Gaussian] [已完结][关贴]求助高斯的几个关键词 (1/1535) qyyos 2012-05-30 2012-05-31 10:37:34 by zpppanda111
[Gaussian] [已完结]求助：自由基优化问题 (0/308) wzhao2012 2012-05-30 2012-05-31 10:37:07 by wzhao2012
[Gaussian] [已完结]有关发量子化学文章求指导 (9/1937) baixian13 2012-05-30 2012-05-30 21:46:13 by baixian13
[NBO/AIM] [已完结]怎样根据E(2)的信息，判断氢键中的O原子主要是sp杂化的特性还是p杂化的特性？ (6/1712) ludeng8710 2011-10-30 2012-05-30 17:12:21 by showcat
[其他] [已完结][关贴]求助！急急急！ (2/348) hqumuzi 2012-05-28 2012-05-30 13:33:28 by lingyuandage
[ChemOff ] [已完结]如何计算硝苯地平的分子的偶极距 (1/606) spit 2012-05-28 2012-05-30 10:53:17 by ine
[Gaussian] [已完结][关贴]QM/MM计算出错 (5/1159) 不喜欢豆芽 2012-05-24 2012-05-30 09:25:21 by 不喜欢豆芽
[Gaussian] [已完结]怎么计算C60的氧化还原电位(Redox potential) (5/2301) kathy2008 2012-05-21 2012-05-30 07:32:35 by lishijunzong
[其他] [已完结]求助啊，本人是分子生物方面的，想请教一个量子化学方面的问题 (8/1817) 156470311 2012-05-24 2012-05-29 20:14:17 by 156470311
[Gaussian] [已完结]急需高手指点迷津~~~ (1/346) muranliusha 2012-05-29 2012-05-29 17:12:08 by gujing136
[NBO/AIM] [已完结][关贴]AIM动能密度和势能密度求助 (7/1550) 604758762 2012-05-24 2012-05-29 16:48:13 by 604758762
[Gaussian] [已完结]NBO分析结果不完整是什么回事？ (0/444) kaegi 2012-05-29 2012-05-29 16:10:12 by kaegi
[Gaussian] [已完结]解离过程能量曲线的计算 (1/397) luojin7653 2012-05-29 2012-05-29 14:20:03 by nyzhaoyin
[Gaussian] [已完结]高斯做激发态TD方法的输出文件如何分析 (0/984) yuanwei0007 2012-05-29 2012-05-29 13:37:43 by yuanwei0007
[Gaussian] [已完结]GV画分子轨道出错 (3/1081) lltyy 2012-04-25 2012-05-29 11:15:35 by lltyy
[量化新手 ] [已完结]怎么求一个物质的熵和焓 (2/1418) 果果徐 2012-05-28 2012-05-29 10:01:59 by ccxcyh
[NBO/AIM] [已完结]含碘aim计算 (1/405) chinasd.sl 2012-04-06 2012-05-29 09:10:29 by haidaoqi789
[ADF/Dal ] [已完结]怎样安装ADF2007.01版本的？ (2/561) mmmy007 2012-05-25 2012-05-29 09:05:53 by mmmy007
[Gaussian] [已完结]走IRC时，组合基组怎么输入 (0/478) 些小 2012-05-28 2012-05-29 09:04:06 by 些小
[ChemOff ] [已完结][关贴]笛卡尔坐标系 (0/1211) sdzccww 2012-05-28 2012-05-29 09:03:10 by sdzccww
[量化图形 ] [已完结]C2V 对称性的一点问题 (6/2409) gongyiweimu 2012-03-11 2012-05-29 08:40:31 by gongyiweimu
[Turbomo ] [已完结]基态构型优化 小虚频 (7/2276) phoenixydp 2011-06-25 2012-05-28 19:59:40 by gkf高
[Gaussian] [已完结]gaussian误操作 (5/724) dragon0714 2012-05-28 2012-05-28 17:52:58 by yjcmwgk
[Gaussian] [已完结]过渡态中怎样消除不必要的虚频 (3/1344) 源丽 2012-05-26 2012-05-28 13:59:30 by haidaoqi789
[Gaussian] [已完结]请问出现的这个问题怎么解决，感谢高手指点 (4/1309) 雾溪之魅 2012-02-16 2012-05-28 10:40:21 by grape_0805
[Gaussian] [已完结]速率常数    ( 1 2 ) (11/1206) 源丽 2012-05-18 2012-05-28 09:46:28 by arsc
[Gaussian] [已完结]求助：如何从理论上分析分子的去质子化能力？ (0/730) A-303 2012-05-25 2012-05-28 09:18:27 by A-303
[Gaussian] [已完结]Gaussian 03中PCM模型 Methanol 的 sphere radii 是多少？ (1/346) abing_1981 2012-05-25 2012-05-28 09:17:03 by yy10841010
[Gaussian] [已完结]homo与垂直电离势 (3/1172) kingleaves 2012-05-07 2012-05-28 08:48:31 by guanjiwen
[ChemOff ] [已完结]chemoffice怎么算键能 (0/2559) ychf 2012-05-27 2012-05-28 08:28:17 by ychf
[Gaussian] [已完结]IRC只走了几个点就死掉，怎么才可以正常走完 (2/857) aimonkey 2012-05-27 2012-05-27 21:51:24 by aimonkey
[其他] [已完结]求推荐化学软件有前途的课题组    ( 1 2 3 4 ) (34/3810) meishere 2011-09-29 2012-05-27 12:20:57 by summerliehu
[Gaussian] [已完结]Gaussian多基组问题 (4/1395) daniell251 2012-04-23 2012-05-26 10:15:54 by liujiangping
[其他] [已完结]origin6.0中想改变曲线的颜色和线性 (7/2145) kellylg 2012-05-24 2012-05-26 07:35:03 by kellylg
[Gaussian] [已完结]优化好的构型重新优化或者算单点能，能量都比之前高 (8/2400) ganyz520 2012-05-24 2012-05-26 00:36:11 by chembetsey
[Gaussian] [已完结]Gaussian环状分子怎么画，谁可以帮我计算下    ( 1 2 ) (12/2033) 549536348 2012-05-17 2012-05-25 23:30:27 by zpppanda111
[Gaussian] [已完结]高斯能不能计算分子极化率，分子摩尔折射率，分子体积，水合能这些数据，怎样计算    ( 1 2 ) (10/3347) jackson520 2012-05-17 2012-05-25 15:31:54 by oyljw
[Gaussian] [已完结][关贴]gaussian 如何计算团簇态密度DOS (求详尽解答) (2/2640) navyzhang 2012-05-22 2012-05-25 12:47:52 by navyzhang
[Gaussian] [已完结]过渡态QST2总是失败，请帮我看看    ( 1 2 ) (11/2842) 些小 2012-05-21 2012-05-25 10:44:25 by 些小
[Gaussian] [已完结]势能面扫面结果出问题 不明原因 求助 (0/713) quavavav 2012-05-24 2012-05-25 08:47:52 by quavavav
[Gaussian] [已完结]gaussian 09 输入m06-2x出现语法错误 (4/2972) qingjing9 2011-09-10 2012-05-25 08:01:15 by OY_OY
[Gaussian] [已完结][关贴]溶剂化效应和激发态的计算 (0/1034) kathy2008 2012-05-24 2012-05-24 20:48:25 by kathy2008
[Gaussian] [已完结]计算溶剂化效应报错。 (1/481) kathy2008 2012-05-24 2012-05-24 20:42:22 by dumbgirl
[Gaussian] [已完结]smd模型能和oniompcm=x联合使用吗？？？？ (0/736) astringent 2012-05-23 2012-05-24 16:01:16 by astringent
[Linux应 ] [已完结]集群mpich2调试出问题mpdboot -n 无法启动 (4/2484) 04nylxb 2012-01-06 2012-05-24 16:00:43 by gmy1990
[Gaussian] [已完结]电子组态相同的单、三重激发态之间是否容易发生系间窜越？ (1/750) 雨晨田木 2012-05-24 2012-05-24 15:49:43 by gmy1990
[Gaussian] [已完结]如何建立tio2团簇模型 (1/847) tandz 2012-05-24 2012-05-24 15:40:49 by gmy1990
[Gaussian] [已完结]紧急求助：Gaussian输入问题，两个原子同时使用不同的赝势基组 (5/2246) wcz2008 2012-05-23 2012-05-24 10:09:18 by wcz2008
[量化图形 ] [已完结]晶体结构中化学键连接错误 (5/1564) yxk8712 2012-05-17 2012-05-24 08:30:47 by chilajiao
[Gaussian] [已完结]过渡态优化，iop(1/8=1),能量曲线依然震荡，我还要hold住吗？    ( 1 2 ) (17/3843) beyondjun 2011-11-05 2012-05-24 08:06:10 by dxjdmy
[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 ) (11/2291) 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 (4/1913) 2010000174 2012-05-23 2012-05-23 16:20:30 by 2010000174
[Gaussian] [已完结]请问在Gaussian中如何固定结构然后再算单点能 (6/2607) 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 (3/870) 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 (4/854) lipeng87 2011-06-21 2012-05-22 23:01:23 by manny
[其他] [已完结]氢气、甲烷的振动到平动的弛豫时间？ (0/315) zhoudj1983 2012-05-22 2012-05-22 16:27:22 by zhoudj1983
[Gaussian] [已完结]怎么从高斯判断电子占据哪个原子轨道 (评阅+30) (0/1193) 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 (0/357) miaobotong 2012-05-21 2012-05-22 10:12:57 by miaobotong
[Gaussian] [已完结]l301 错误 请大家帮忙 (2/544) shiwj 2012-05-21 2012-05-22 08:40:42 by shiwj
[量化图形 ] [已完结]求GaussView 序列号 (2/5227) 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 (4/1578) xpz0216 2012-05-20 2012-05-21 16:46:20 by nyzhaoyin
[Gaussian] [已完结]关于溶剂化效应-specific solvent effect的审稿意见 (2/855) 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 (2/442) 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 (1/855) bin_tiao 2011-12-25 2012-05-21 06:59:40 by lipeiling
[Gaussian] [已完结]优化有问题 (2/320) 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 (2/2171) jayen3916 2012-05-20 2012-05-20 21:38:33 by beefly
[Gaussian] [已完结]高斯怎么算自由基的ESP (1/1842) 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 (1/928) 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！ (1/682) 笨笨熊2号 2012-05-19 2012-05-19 22:59:45 by zpppanda111
[Gaussian] [已完结]基组的大小对计算能量的影响 (4/1370) ldzh0531 2012-05-18 2012-05-19 20:31:07 by ldzh0531
[Gaussian] [已完结]求文献3篇 (0/182) gjr123 2012-05-19 2012-05-19 20:21:16 by gjr123
[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 (6/2674) xuzhongy 2012-05-13 2012-05-18 15:43:42 by xuzhongy
[Gaussian] [已完结]请教高人如何帮我修改错误~~~ (9/1768) 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” (0/420) mophyworld 2012-05-18 2012-05-18 10:29:27 by mophyworld
[Gaussian] [已完结]过渡态 (7/1638) 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 ) (11/2766) 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 (2/929) 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 (3/1113) fwang2011 2012-03-04 2012-05-17 21:57:10 by fwang2011
[Gaussian] [已完结]高斯ECP怎么输入？ (1/533) 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~~ (2/409) 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? (0/659) muranliusha 2012-05-17 2012-05-17 12:12:33 by muranliusha
[Gaussian] [已完结]过渡金属磁性分析the spin magnetic moment (2/923) 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 (1/777) 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 (4/2406) 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 (1/700) 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 ) (10/1370) 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 (5/1306) forestwolf9291 2012-05-15 2012-05-16 10:50:13 by yjcmwgk
[Gaussian] [已完结]Gaussian总是出错，有图有真相 (5/862) ValYu 2012-05-14 2012-05-16 00:21:05 by ValYu
[Gaussian] [已完结]关于基组的描述 (3/976) 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 (1/393) helitrope 2012-05-12 2012-05-15 20:29:01 by liu108
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