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全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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[热点] 312求调剂 LR6 2026-04-08 刚刚
[Multiwfn] [已完结]求助一个multiwfn做轨道成分分析的问题 (3/2752) tyiop 2013-11-19 2013-11-19 22:58:51 by tyiop
[Gaussian] [已完结]高斯中运用m05-2x泛函计算时出错，不知道是什么原因？求指教 (7/1266) youyno 2013-11-18 2013-11-19 18:41:10 by sobereva
[其他] [已完结]我想问一下平面三角形分子为什么是3h群却不是3v群？    ( 1 2 3 ) (21/1880) y118135 2013-11-14 2013-11-19 13:38:41 by y118135
[Gaussian] [已完结][关贴]请求各位老师同学指点迷津：Gaussian使用MP2、6-311G（d、p）出现错误。 (9/1537) 张100730227 2013-11-18 2013-11-19 12:06:10 by 张100730227
[其他] [已完结]这个origin数据导入是什么问题？ (7/1935) 1014104472 2013-11-19 2013-11-19 11:50:13 by 1014104472
[Gaussian] [已完结]请问gaussian09 里怎么计算分子的轨道系数？ (4/2543) ijkl2222 2013-11-18 2013-11-19 08:58:42 by 何飘同学
[Gamess/ ] [已完结]CAS过渡态优化的总能量为零？    ( 1 2 3 ) (23/1915) sujialing 2013-11-13 2013-11-19 08:17:50 by sujialing
[Gaussian] [已完结]氧化硅量子化学分子动力学仿真 (1/481) 钓鱼大神 2012-11-21 2013-11-19 07:52:50 by Ashley111
[其他] [已完结][关贴]晶体中，拉曼光谱振动模式的推导及分析 (4/1904) QuenZ 2013-07-07 2013-11-19 06:47:14 by QuenZ
[Gamess/ ] [已完结]Gamess新手求助 (5/1387) 左边_在左边 2013-11-16 2013-11-18 23:33:55 by harsucprace
[Gaussian] [已完结]活化能,能垒的定义与理解!以及他们的联系和区别!! (1/11086) 何飘同学 2013-11-18 2013-11-18 10:50:15 by 枪下游魂
[Gaussian] [已完结]求助 Br atom 10 may be hypervalent but has no d functions (2/1186) zhe852456 2013-11-17 2013-11-17 17:43:48 by zhe852456
[Gaussian] [已完结]Gaussian 09w,为什么提交任务就出错? (9/2424) lblwsj 2013-11-15 2013-11-17 17:36:40 by czyzsu
[Gaussian] [已完结]新手，求助 (5/668) 浅曳伊言 2013-11-15 2013-11-17 17:15:10 by sobereva
[Gaussian] [已完结]请教这个图里的编号是怎么弄的？ (7/1109) 1014104472 2013-11-16 2013-11-17 09:07:53 by 1014104472
[其他] [已完结]标量相对论效应是什么意思捏 (3/1829) mmjjmmjj 2013-11-14 2013-11-17 08:16:25 by lujun2910
[Gaussian] [已完结]将nbo5.g编译到GAUSSIAN03中遇到的问题 (1/394) forestwolf9291 2013-11-16 2013-11-16 19:33:10 by molucule
[Gaussian] [已完结]高斯中固定部分原子的内坐标进行优化 (1/2666) shasha87 2013-09-09 2013-11-16 06:12:28 by 29050801
[量化新手 ] [已完结]请问java对理论计算有帮助吗 (5/1211) z32167 2013-11-14 2013-11-15 23:26:56 by virtualzx
[NBO/AIM] [已完结]键临界点的电子密度ρb>0.35,▽2ρ>1.39,归属于什么键啊？ (3/688) 直面未来 2013-11-13 2013-11-15 23:23:16 by beefly
[Gaussian] [已完结]IRC端点结构优化 (0/347) ptyaoyao 2013-11-14 2013-11-15 23:12:15 by ptyaoyao
[Gaussian] [已完结]溶剂化效应出现gaussian 9999错误 (7/2103) gq0502 2013-11-13 2013-11-15 22:17:14 by 爱直至成殇
[Linux应 ] [已完结]求助：怎么把Linux中的 Blocked Jobs干掉？ (0/1349) pq33714 2013-11-15 2013-11-15 21:50:45 by pq33714
[Gaussian] [已完结]做振动分析的时候死在L502?? (7/819) sujialing 2013-10-23 2013-11-15 20:28:09 by sujialing
[Gaussian] [已完结]Gd的羧酸络合物的构型到底是怎么样子的？ (1/448) alkylbenzene 2013-08-04 2013-11-15 18:33:15 by qdykswang
[个人文集] [已完结][关贴]过渡态不收敛 (6/1429) 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。 (1/363) Gongmingxing 2013-11-12 2013-11-15 11:58:01 by Gongmingxing
[其他] [已完结]HPdOAc中钯的化合价 (0/904) 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 (1/5294) 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 ) (13/4632) lmingshu 2013-11-11 2013-11-15 10:34:17 by lmingshu
[ADF/Dal ] [已完结]DALTON的用法指点 (0/410) 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！！！ (8/2406) 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 ) (14/3001) 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) (9/3387) 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 (7/1626) meizidoule 2012-03-22 2013-11-14 19:27:33 by qdykswang
[其他] [已完结]antechamber 的错误 (4/855) 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 ) (11/6100) 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 ) (11/3363) 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 (9/3977) 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 (0/292) 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 (2/2286) 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 (0/224) 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 (1/1632) 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 (4/4320) 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 (1/876) 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？ (5/2274) 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 (4/1804) 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 (1/342) luckyzly 2013-11-11 2013-11-12 21:56:30 by marson
[Gaussian] [已完结]过渡态构型不收敛 (1/692) 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？ (3/732) 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？ (6/1514) wzc2007.co 2013-11-11 2013-11-12 21:18:25 by t13340033021
[Gaussian] [已完结]高斯运行报错 (3/572) 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 (0/1052) skeeterhuang 2013-11-12 2013-11-12 16:50:29 by skeeterhuang
[Gaussian] [已完结]电荷转移与轨道相互作用的关系 (4/1821) 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 (0/418) 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 (0/322) 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 (6/913) 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 (9/3665) 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 (0/326) mcv 2013-11-11 2013-11-11 21:33:05 by mcv
[其他] [已完结][关贴]AOMIX软件 (2/631) 太妃糖么么 2013-05-30 2013-11-11 20:13:42 by jeanie163
[其他] [已完结]跪求 MS 建模 (0/208) 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 (2/868) tangjia16888 2013-11-11 2013-11-11 15:08:46 by tangjia16888
[Gaussian] [已完结]能隙和带宽问题 (7/956) liangtao86 2012-09-17 2013-11-11 15:06:49 by liangtao86
[Molpro/ ] [已完结]MOLPRO优化基态 (0/1288) 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 (1/890) hkp 2013-11-10 2013-11-11 10:11:42 by jyzhao1981
[量化新手 ] [已完结]求电子耦合系数计算方法 (3/1564) shaoyangno 2013-01-16 2013-11-10 14:33:35 by shaoyangno
[Gaussian] [已完结]高斯ADMP~ (2/1370) yebin2006 2013-11-02 2013-11-10 13:57:15 by p4o5i6u1
[Gaussian] [已完结]发射光谱 (2/312) 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 (0/425) 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 (2/731) 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！！！ (8/1908) xiaowandouer 2013-11-07 2013-11-09 22:35:54 by molucule
[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 ) (13/2240) 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 (7/1692) 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。 (1/431) 伽罗佤 2013-10-13 2013-11-08 23:03:31 by 伽罗佤
[Gaussian] [已完结]寻求帮助。 (3/322) 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? (4/541) 小麦mavis 2013-11-07 2013-11-08 15:23:27 by 小麦mavis
[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 (1/1530) 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 (2/780) 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 ) (16/3084) 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 (3/2425) maidou19932 2013-11-07 2013-11-07 16:27:04 by maidou19932
[Gaussian] [已完结]ONIOM方法优化分子筛结构，出现NaN问题，9999错误结束 (5/1179) 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 (2/541) 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？ (0/304) 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？ (0/295) huilaoshu999 2013-11-07 2013-11-07 08:20:15 by huilaoshu999
[Gaussian] [已完结]0K时的频率    ( 1 2 ) (13/822) 156128305 2013-11-05 2013-11-07 01:55:20 by chr0247
[Gamess/ ] [已完结]gamess 能量分解 HARTREE值过高? (3/749) Gongmingxing 2013-11-05 2013-11-06 18:50:45 by yflchx
[Gaussian] [已完结]关于考虑溶剂中优化时的溶剂分子的处理 (7/1452) 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? (1/516) xinzifish 2013-11-04 2013-11-06 16:41:56 by xinzifish
[Gaussian] [已完结]MP2 和 b3lyp (7/1947) 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！ (9/1543) xiaoyang1010 2013-11-05 2013-11-06 14:41:27 by 担担面cqnu
[Molpro/ ] [已完结]Gulp 计算吸附如何设置 (0/415) chuchu6816 2013-11-06 2013-11-06 14:16:50 by chuchu6816
[Gaussian] [已完结]求助MP2算弱相互作用    ( 1 2 ) (15/1600) 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 (2/573) 学员pV7Kye 2013-11-05 2013-11-06 11:38:57 by liupengzwt
[Gaussian] [已完结]高斯计算l103错误怎么办    ( 1 2 ) (11/2935) 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 (2/575) 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 (4/635) 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 (3/801) blueskyami 2013-10-31 2013-11-05 20:52:27 by blueskyami
[Multiwfn] [已完结]找不到可执行的 (3/1024) ivylxjlove 2013-11-02 2013-11-05 20:35:14 by ivylxjlove
[Gaussian] [已完结]如何用Gaussian计算酯键键能 (1/679) 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？ (5/1122) 残剑无痕 2013-11-04 2013-11-05 17:04:17 by limengru
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