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[热点] 申博求助 Katrinae 2026-10-28 刚刚
[Gaussian] [已完结]Gd的羧酸络合物的构型到底是怎么样子的？ (1/524) alkylbenzene 2013-08-04 2013-11-15 18:33:15 by qdykswang
[Gaussian] 高斯ONIOM优化不收敛，用Opt=gdiis总是l103.exe 错误，求指点 (4/2915) ykwuya 2013-10-16 2013-11-15 14:30:18 by marson
[个人文集] [已完结][关贴]过渡态不收敛 (6/1675) sesy 2013-11-07 2013-11-15 14:20:26 by marson
[Gamess/ ] [已完结]求gamess算LMOEDA输入文件完整例子。 (1/425) Gongmingxing 2013-11-12 2013-11-15 11:58:01 by Gongmingxing
[其他] [已完结]HPdOAc中钯的化合价 (0/938) renwenjuan 2013-11-15 2013-11-15 11:29:50 by renwenjuan
[Gaussian] [已完结]关于极化率单位的换算 (1/5388) cug_zhang 2013-11-15 2013-11-15 10:50:43 by beefly
[Gaussian] [已完结]自定义溶剂参数    ( 1 2 ) (13/5539) lmingshu 2013-11-11 2013-11-15 10:34:17 by lmingshu
[ADF/Dal ] [已完结]DALTON的用法指点 (0/457) lyfchem 2013-11-15 2013-11-15 09:20:38 by lyfchem
[Gaussian] [已完结]CF3COOH（介电常数为：8.55）作溶剂，计算分子溶剂化能的详细输入文件！！！ (8/2915) 何飘同学 2013-11-10 2013-11-15 08:20:34 by 何飘同学
[Gaussian] [已完结]卟啉（100—150个原子）高斯计算的计算机配置问题    ( 1 2 ) (14/4054) 六世之爱 2012-06-05 2013-11-15 07:29:35 by yaochuang
[Gaussian] [已完结]求助 高斯计算过程中一直不收敛 scf(maxcyc=500,xqc) (9/3880) 忧伤的小猪 2013-04-01 2013-11-15 05:51:50 by marson
[Gaussian] [已完结]急啊！！！算溶剂效应时溶剂半径怎么算 (7/1821) meizidoule 2012-03-22 2013-11-14 19:27:33 by qdykswang
[Gaussian] 【求助】铁磁、反铁磁？ (9/2077) 贾贾 2010-06-26 2013-11-14 17:01:10 by 菊花吹雪
[Gaussian] 【转载】开壳层和闭壳层 (4/3909) gujing136 2011-12-09 2013-11-14 11:52:09 by qdykswang
[其他] [已完结]antechamber 的错误 (4/1007) 陈闹钟 2013-11-12 2013-11-14 10:45:00 by 陈闹钟
[Gaussian] [已完结]高斯计算分子间相互作用    ( 1 2 ) (11/6585) linyusuc 2013-11-10 2013-11-14 09:39:21 by linyusuc
[Gaussian] [已完结]求助高斯输出文件中坐标系怎么定义的？    ( 1 2 ) (11/3878) 350161129 2013-11-04 2013-11-14 09:38:27 by 350161129
[Gaussian] [已完结]Material studio Dmol3 优化结构和 Gaussian09 NMR 计算 (9/4512) yungyu.ac97g 2013-11-08 2013-11-14 09:18:46 by yungyu.ac97g
[Gaussian] [已完结]如何在GV中修改调用高斯的路径 (0/333) 枪下游魂 2013-11-14 2013-11-14 09:02:39 by 枪下游魂
[Gaussian] [已完结]gaussian计算红外光谱问题 (2/2420) lysincerely 2013-05-28 2013-11-13 19:30:07 by 良衍写意2011
[Gaussian] [已完结]手性小分子比旋光度值测定命令参数设置 (0/279) z1986526 2013-11-13 2013-11-13 18:52:37 by z1986526
[其他] [已完结][关贴]量子力学计算软件Materials Studio (1/1699) xxch2010 2013-11-12 2013-11-13 15:22:19 by yjcmwgk
[Gaussian] [已完结]优化出错了，Linear angle in Bend. Error //g09/l103.exe (4/4626) 123just 2013-10-21 2013-11-13 13:41:57 by 枪下游魂
[Gaussian] [已完结]找过渡态，出现一个很大的虚频 (1/997) 1075460936 2013-11-13 2013-11-13 10:13:01 by marson
[Gaussian] [已完结][关贴]高斯rwf文件的大小，是随计算增大，还是事先就分配好的？ (5/2574) 枪下游魂 2013-11-12 2013-11-13 10:03:44 by Jasminer
[量化新手 ] [已完结]求gaussian09新手教程 (4/2060) CelinIris 2013-09-25 2013-11-13 09:07:12 by CelinIris
[Gaussian] [已完结]为什么高斯加入溶剂效应之后，阵子强度与未加之前变大 (1/423) luckyzly 2013-11-11 2013-11-12 21:56:30 by marson
[Gaussian] [已完结]过渡态构型不收敛 (1/819) ivylxjlove 2013-11-11 2013-11-12 21:53:15 by marson
[Gaussian] [已完结]计算分子频率时想把氢原子量由1变成2，怎们办？ (3/902) shuo2008 2013-11-12 2013-11-12 21:48:15 by marson
[Gaussian] [已完结]gaussian计算钠正离子出错，怎么回事？ (6/1792) wzc2007.co 2013-11-11 2013-11-12 21:18:25 by t13340033021
[Gaussian] [已完结]高斯运行报错 (3/704) qj1989630 2013-11-12 2013-11-12 19:22:02 by 枪下游魂
[文章故事] [已完结][求助]测试集数据量过少 (0/1147) skeeterhuang 2013-11-12 2013-11-12 16:50:29 by skeeterhuang
[其他] 以后呢，再有人问，学量化之后，能干什么工作。那，你就回答：    ( 1 2 3 ) (评阅+5) (22/4001) yalefield 2011-06-08 2013-11-12 14:38:19 by blackesmile
[Gaussian] [已完结]电荷转移与轨道相互作用的关系 (4/2051) 不喜欢豆芽 2012-03-05 2013-11-12 14:03:47 by yangaiqin
[Gaussian] [已完结]NBO 计算乙腈负离子共振态 (0/473) z6242948 2013-11-12 2013-11-12 10:28:54 by z6242948
[NBO/AIM] [已完结]nbo计算出来C原子有孤对电子怎么回事 (0/405) amytaotao 2013-11-12 2013-11-12 09:59:25 by amytaotao
[Gaussian] [已完结]温度效应的输入文件怎么编写 (6/1220) Gongmingxing 2013-11-01 2013-11-12 09:38:40 by 何飘同学
[Gaussian] [已完结]关于电荷转移积分 (9/4003) pq33714 2013-11-08 2013-11-12 00:07:27 by tiechong
[Gaussian] [已完结]求助如何优化获得配合物不同构象的能量 (0/386) mcv 2013-11-11 2013-11-11 21:33:05 by mcv
[Gaussian] 请问自旋密度作图问题 (2/1158) 绍敏郡主 2013-11-11 2013-11-11 20:14:47 by readytogo
[其他] [已完结][关贴]AOMIX软件 (2/704) 太妃糖么么 2013-05-30 2013-11-11 20:13:42 by jeanie163
[量化图形 ] 关于GV显示HOMO/LUMO的疑问 (8/2988) 唯以不永伤 2013-11-10 2013-11-11 20:06:21 by 唯以不永伤
[ADF/Dal ] Dalton2013发布 (1/1195) wuy069 2013-11-11 2013-11-11 16:51:58 by qchem
[其他] [已完结]跪求 MS 建模 (0/241) 王凯0370 2013-11-11 2013-11-11 16:11:02 by 王凯0370
[ADF/Dal ] [已完结]作基态优化的输入文件 (2/973) tangjia16888 2013-11-11 2013-11-11 15:08:46 by tangjia16888
[Gaussian] [已完结]能隙和带宽问题 (7/1097) liangtao86 2012-09-17 2013-11-11 15:06:49 by liangtao86
[Gaussian] 【求助】溶剂化计算时EPSInf数据（动态介电常数）？ (3/2355) dgcrcat 2011-03-09 2013-11-11 14:02:41 by 何飘同学
[Gaussian] 【求助】求 32位的linux gaussian 03 (2/577) luxi_bg 2010-11-29 2013-11-11 12:27:48 by shaojunfeng
[Molpro/ ] [已完结]MOLPRO优化基态 (0/1351) tangjia16888 2013-11-11 2013-11-11 10:42:53 by tangjia16888
[Gaussian] [已完结]急！谁帮帮我用高斯软件选用合适的基组及算法把水分子进行几何优化 (1/946) hkp 2013-11-10 2013-11-11 10:11:42 by jyzhao1981
[Gaussian] 菜鸟请教 (3/556) sq1234 2012-08-05 2013-11-10 17:27:45 by cczhou
[量化新手 ] [已完结]求电子耦合系数计算方法 (3/1797) shaoyangno 2013-01-16 2013-11-10 14:33:35 by shaoyangno
[Gaussian] [已完结]高斯ADMP~ (2/1517) yebin2006 2013-11-02 2013-11-10 13:57:15 by p4o5i6u1
[Gaussian] [已完结]发射光谱 (2/390) huixia2010 2012-03-07 2013-11-10 11:42:12 by oyljw
[Gaussian] [已完结]我的柔性SCAN为什么没有结果 (0/491) justafly 2013-11-07 2013-11-10 09:19:51 by justafly
[Gaussian] [已完结]求助：关于高斯td计算激发态之间跃迁偶极矩 (2/809) Swunlly 2011-06-18 2013-11-10 07:11:41 by brover
[Gaussian] [已完结]Gaussian 09 安装：source .bashrc文件遇到问题，急求援助！！！ (8/2265) xiaowandouer 2013-11-07 2013-11-09 22:35:54 by molucule
[Gaussian] 高斯计算了l1110错误怎么办？ (1/988) touhouminori 2013-11-09 2013-11-09 21:49:24 by lishijunzong
[Semi-em ] [已完结]求“北京大学徐光宪、黎乐民等人开发的半经验INDO程序”    ( 1 2 ) (13/2712) qdykswang 2013-11-06 2013-11-09 10:11:51 by qdykswang
[Gaussian] [已完结]如何考虑自选污染造成的能量误差 (7/2072) amytaotao 2013-11-07 2013-11-09 02:22:46 by virtualzx
[Gamess/ ] [已完结][关贴]GUESS=MOREAD 选项造成的一困难求解答。 (1/499) 伽罗佤 2013-10-13 2013-11-08 23:03:31 by 伽罗佤
[Gaussian] [已完结]寻求帮助。 (3/436) 1075460936 2013-11-08 2013-11-08 17:00:22 by 枪下游魂
[Gaussian] [已完结]求关键激发态的偶极矩，用什么关键词呢? (4/671) 小麦mavis 2013-11-07 2013-11-08 15:23:27 by 小麦mavis
[Molpro/ ] 自旋允许的d-d跃迁的CASSCF的振子强度为0不? (7/3178) tiechong 2013-11-07 2013-11-08 03:24:28 by virtualzx
[Molpro/ ] [Fe(H2O)6]3+ 有没有兄弟接触过这类分子的CASPT2计算？    ( 1 2 ) (11/1981) tiechong 2013-11-01 2013-11-07 23:14:42 by virtualzx
[Gaussian] [已完结]Gaussian安装路径下Scratch文件夹出现中文文件夹，导致打开fchk不能显示Vibration (1/1619) gq0502 2013-11-06 2013-11-07 18:59:34 by molucule
[Gaussian] [已完结]根据boltzman公式计算的布居数与能量的关系 (2/899) 春华秋实2020 2013-11-06 2013-11-07 18:34:59 by 春华秋实2020
[Gaussian] [已完结]关于高斯PCM模型输入问题    ( 1 2 ) (16/3772) cg陈 2013-10-13 2013-11-07 17:05:56 by cg陈
[Gaussian] [已完结]小白求助，高斯linux同时处理多个任务 (3/2586) maidou19932 2013-11-07 2013-11-07 16:27:04 by maidou19932
[Gaussian] Gaussian03中M05-2x/6-31G(d)的输入文件怎么写？ (8/2524) gq0502 2013-11-05 2013-11-07 15:14:48 by ZJboy
[Gaussian] [已完结]ONIOM方法优化分子筛结构，出现NaN问题，9999错误结束 (5/1385) 虫尾巴 2012-09-04 2013-11-07 14:40:24 by lingtao
[其他] [已完结]求Cartes软件的源程序 (2/598) 836449366 2013-11-06 2013-11-07 14:29:12 by 836449366
[Gaussian] [已完结]计算金属离子与其配体的结合能需要BSSE校正吗？ (0/347) haoguoyu 2013-11-07 2013-11-07 10:46:35 by haoguoyu
[Gaussian] [已完结]Cu2+和L-半胱氨酸配合时，巯基上的H是否取代对Cu2+和L-半胱氨酸的结合能是否有影响？ (0/348) huilaoshu999 2013-11-07 2013-11-07 08:20:15 by huilaoshu999
[Gaussian] [已完结]0K时的频率    ( 1 2 ) (13/1037) 156128305 2013-11-05 2013-11-07 01:55:20 by chr0247
[Gaussian] 控诉一下Gaussian09A01的L914    ( 1 2 ) (11/1961) yjcmwgk 2013-11-06 2013-11-06 23:11:57 by 孟娜娜
[Gamess/ ] [已完结]gamess 能量分解 HARTREE值过高? (3/867) Gongmingxing 2013-11-05 2013-11-06 18:50:45 by yflchx
[其他] 【求助】谁会用CaGe这个软件？怎样安装？在win7系统下是不是不能安装？ (5/1473) wutongshun 2011-01-28 2013-11-06 17:42:47 by sobereva
[Gaussian] [已完结]关于考虑溶剂中优化时的溶剂分子的处理 (7/1805) limengru 2013-11-05 2013-11-06 16:48:58 by marson
[Molpro/ ] [已完结]请问如何每个spin-orbit-coupling 态中所含的weights of spin-orbit free states? (1/596) xinzifish 2013-11-04 2013-11-06 16:41:56 by xinzifish
[Gaussian] [已完结]MP2 和 b3lyp (7/2342) 至秦helen 2013-11-04 2013-11-06 15:29:55 by chr0247
[Gaussian] [已完结]求助高富勒烯（D2-C76, C2n-C78 and D3-C78）的3D分子坐标！ (9/1815) xiaoyang1010 2013-11-05 2013-11-06 14:41:27 by 担担面cqnu
[个人文集] 《范德华作用的量子化学研究（三）》 (7/2066) zhou2009 2013-11-05 2013-11-06 14:38:04 by yalefield
[Molpro/ ] [已完结]Gulp 计算吸附如何设置 (0/466) chuchu6816 2013-11-06 2013-11-06 14:16:50 by chuchu6816
[其他] 【讨论】分子反应动力学大牛--知道哪些？？ (9/2297) suosuosky 2010-11-08 2013-11-06 14:00:22 by sunguohui
[Gaussian] [已完结]求助MP2算弱相互作用    ( 1 2 ) (15/2219) gtolv8688 2011-04-25 2013-11-06 13:29:28 by skywyy2011
[Gaussian] [已完结]基团与分子的TST计算 (2/642) 学员pV7Kye 2013-11-05 2013-11-06 11:38:57 by liupengzwt
[其他] 闲话“热力学上有利和动力学上有利”，欢迎你的加入 (9/4963) xiaowandouer 2012-01-16 2013-11-06 10:01:07 by guiguoguo
[Gaussian] 请问虚频问题 (17/1275) 绍敏郡主 2013-11-04 2013-11-06 09:25:04 by 飘雪h
[Gaussian] [已完结]高斯计算l103错误怎么办    ( 1 2 ) (11/3410) 忧伤的小猪 2013-04-11 2013-11-06 08:03:31 by huilaoshu999
[Gaussian] [已完结]用量子化学方法计算并分析分析水－氨分子间的相互作用 (2/650) wangliujing 2013-11-05 2013-11-06 07:05:56 by sobereva
[Gaussian] [已完结]【菜鸟求助】溶剂化效应下的频率分析 (4/792) shaonan 2013-03-15 2013-11-06 06:26:35 by marson
[Gaussian] [已完结]用GV画前线轨道图出现could not allocate memory问题 (3/924) blueskyami 2013-10-31 2013-11-05 20:52:27 by blueskyami
[Multiwfn] [已完结]找不到可执行的 (3/1170) ivylxjlove 2013-11-02 2013-11-05 20:35:14 by ivylxjlove
[其他] 【求助】量子化学考试题 (5/800) amney 2010-12-20 2013-11-05 19:17:12 by 郑道元
[Gaussian] [已完结]如何用Gaussian计算酯键键能 (1/753) muxiachuixue 2013-10-31 2013-11-05 18:50:14 by chslq
[NBO/AIM] [已完结]请高手帮忙看看这个结构有没有问题，是不是带电荷啊？ (5/1388) 残剑无痕 2013-11-04 2013-11-05 17:04:17 by limengru
[Gaussian] [已完结]高斯新手，计算问题求助    ( 1 2 ) (11/2270) madelineli 2013-11-02 2013-11-05 10:20:07 by abdoman
[Multiwfn] [已完结][关贴]求助 (2/705) 浅曳伊言 2013-10-19 2013-11-05 08:42:43 by 浅曳伊言
[NBO/AIM] [专家] [已完结]初学者NBO计算的问题 (1/1844) dxcharlary 2013-07-13 2013-11-05 07:13:34 by Barny
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