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[热点] 什么是人一生最重要的? 瞬息宇宙 2026-02-25 刚刚
[Gaussian] [已完结]金属配合物单点能计算竟然出错,求错误原因及解决方案,先谢过! (6/1307) 哈哈宝 2013-11-23 2013-11-25 16:20:47 by 哈哈宝
[Gaussian] [已完结]为什么计算出来的凝聚Fukui函数值有的是负的呢? (7/1599) gq0502 2013-11-24 2013-11-25 16:17:09 by gq0502
[Gaussian] [已完结]计算问题 (4/577) dazhuanzhuan 2013-11-24 2013-11-25 14:36:54 by dreamyeye
[其他] [已完结]各位虫友,我想问下:分子轨道理论包括:简单分子轨道理论(定域分子轨道理论)和离域 (4/1303) y118135 2013-11-24 2013-11-25 12:09:34 by y118135
[Gaussian] [已完结]opt加了cartesian后为何还是Error in internal coordinate system. (4/1454) marson 2013-11-24 2013-11-25 09:23:31 by marson
[Gaussian] [已完结]激发态信息 (3/501) tangjia16888 2013-11-22 2013-11-25 08:55:45 by tangjia16888
[Gaussian] [已完结]溶剂效应2 (5/582) lmingshu 2013-11-20 2013-11-25 08:39:33 by marson
[Linux应 ] 话说 有木有在安卓上使用的ssh软件?    ( 1 2 ) (16/1875) yjcmwgk 2013-11-14 2013-11-24 21:26:00 by shengxiang
[Gaussian] 请问分子轨道能级图是用origin画吗 (9/2834) 绍敏郡主 2013-10-26 2013-11-24 20:05:35 by 绍敏郡主
[其他] [已完结]审稿意见回复 (6/1028) 会飞的种子 2013-11-20 2013-11-24 15:11:56 by maad
[Gaussian] [已完结]Gaussian 09 单点能计算 (2/1609) yoyo103108 2013-11-23 2013-11-24 13:46:27 by marson
[Gaussian] [已完结][关贴]log文件和fchk文件内的能级结果不同,用哪一个呢? (0/385) F-22猛禽 2013-11-24 2013-11-24 12:59:56 by F-22猛禽
[Gaussian] [已完结]GuassView查看cub文件如何查看相应HOMO、LUMO分子轨道值 (5/1592) gucz_xj 2013-11-21 2013-11-24 11:42:36 by zhou2009
[Gaussian] [已完结]请指点 (0/251) 156128305 2013-11-22 2013-11-24 09:37:10 by 156128305
[Gaussian] [已完结]大家都是怎么处理带电荷的配合物的? (0/273) 张100730227 2013-11-23 2013-11-24 09:35:03 by 张100730227
[Gaussian] 请教一个老问题:结构优化时的对称性问题 (17/2168) 绍敏郡主 2013-11-21 2013-11-24 01:17:49 by 绍敏郡主
[Gaussian] [已完结]请问计算分子红外图谱什么方法比较精确 (6/741) zhulty 2013-11-22 2013-11-23 18:28:08 by 卡开发发
[Gaussian] [已完结]6-311g(d,p)能用来优化没有氢键的分子吗 (9/1884) F-22猛禽 2013-11-20 2013-11-23 16:38:54 by qchem
[Gaussian] [已完结]gaussian中怎么看moments of inertia (1/429) 123jjf 2013-11-23 2013-11-23 12:40:35 by 枪下游魂
[Gaussian] [已完结]收敛问题,急! (5/1142) haoguoyu 2013-11-07 2013-11-23 11:27:39 by baohutian
[Gaussian] 大家说说,在Gaussian09你们都喜欢用什么方法/基组    ( 1 2 ) (54/3625) 余东海 2013-11-19 2013-11-23 10:27:30 by changhui1986
[Gaussian] [已完结]gaussian保持对称性优化 (8/2793) xixi1007 2013-04-07 2013-11-23 07:02:33 by zindo
[ChemOff ] 【求助】散金币,求高手教画图!!!!急~    ( 1 2 ) (51/3263) 253886760 2011-03-29 2013-11-22 22:10:11 by hanhan1020
[Gaussian] [已完结]GaussSum 做pdos 图    ( 1 2 ) (12/2402) zhangdaishan 2012-04-07 2013-11-22 19:53:22 by liu_fl
[Gaussian] [已完结]同分异构体的选择 (6/993) wangjiangmin 2013-11-20 2013-11-22 19:17:02 by yypcnbe
[Gaussian] [已完结]有谁知道实验吸收光谱中的cutoff和onset分别是什么?TDDFT结果如何和实验值进行对比? (1/843) xiaoma541 2013-11-22 2013-11-22 18:47:16 by xiaoma541
[Gaussian] [已完结]gaussview打开后算法变化了? (5/1092) zhulty 2013-11-22 2013-11-22 18:12:56 by zhulty
[ChemOff ] 谁说ChemDraw只能画分子?我可以用ChemDraw画大飞机~    ( 1 2 3 ) (评阅+2) (28/5246) yjcmwgk 2012-05-07 2013-11-22 17:55:56 by loveloveu
[Gaussian] [已完结][关贴]热力学 (0/264) 156128305 2013-11-22 2013-11-22 15:24:36 by 156128305
[Gaussian] [已完结]PbCl2蒸汽分子结构 (4/849) starrywang 2013-11-21 2013-11-22 14:31:04 by starrywang
[其他] [已完结]分子中某一原子的电负性大小与该分子的二阶非线性有关系吗?若有,是什么关系? (1/448) realmanster 2013-03-27 2013-11-22 10:52:32 by F-22猛禽
[Gaussian] [已完结]高斯软件计算homo和lomo能级的问题    ( 1 2 ) (12/7213) honghaibin08 2013-10-18 2013-11-22 10:26:24 by simultaneous
[Gaussian] [已完结]求助高斯计算周期性体系能带 (1/1641) hy56412 2013-11-09 2013-11-22 09:14:16 by 伶仃未了
[Gaussian] 250个非氢原子(C、N、O、S、P、Cl),结构优化(含水溶剂化),需耗时多长时间? (3/654) sydtyx 2013-11-21 2013-11-22 09:00:01 by marson
[Gaussian] 过渡态计算 (2/503) zhufayan 2013-11-21 2013-11-22 08:52:01 by zhufayan
[Gaussian] [已完结]常见分子极化率的实验值 (0/2404) xinzifish 2013-11-19 2013-11-21 20:27:36 by xinzifish
[其他] [已完结]MS软件导出的坐标的小数点位数太少 (0/317) 836449366 2013-11-20 2013-11-21 20:26:47 by 836449366
[Gaussian] [已完结]求解 (0/212) 1014104472 2013-11-21 2013-11-21 19:39:15 by 1014104472
[Gaussian] [已完结]求助关于IRC (2/296) 1075460936 2013-11-21 2013-11-21 15:58:27 by lkui486
[Gaussian] [已完结]dispersion在弱相互作用中所占的比重    ( 1 2 ) (13/1339) dongch04 2013-11-18 2013-11-21 15:49:39 by yongma2008
[Gaussian] [已完结]G09中计算N,N二甲基乙酰胺的溶剂效应,如何输入关键词 (7/1209) yangyan19890 2013-11-20 2013-11-21 15:03:07 by yangyan19890
[Gaussian] [已完结]求大神指导IPCM计算时怎么设定介电常数?溶剂是列表中没有的,如Eps=3.00 (4/1353) 350161129 2013-11-18 2013-11-21 09:38:36 by marson
[其他] [已完结]此帖作废 (2/303) ldbz 2013-11-20 2013-11-21 09:31:18 by marson
[Gaussian] 低温0K时的计算命令输入 (2/410) marson 2013-11-20 2013-11-21 09:18:32 by marson
[量化图形 ] [已完结]chemcraft侧边栏宽度 (2/602) 亍寞 2013-11-20 2013-11-21 08:00:52 by 亍寞
[Gaussian] [已完结]GuassView查看分子轨道 (3/1218) 落花飞雪 2013-11-20 2013-11-21 06:50:23 by 枪下游魂
[其他] [已完结]如何判断激发态的多参考态特性? (4/1233) Jasminer 2013-11-20 2013-11-21 04:20:14 by Jasminer
[其他] [已完结]群对称匹配分子轨道以及对称元素 (3/1654) 465843828 2013-11-16 2013-11-21 01:40:46 by virtualzx
[Gaussian] Pd/C催化剂中Pd和C是怎么结合在一起的 (2/692) yy9690 2013-11-20 2013-11-20 18:26:02 by EXO-chemical
[Gaussian] [已完结]如何看激发态的输出结果? (3/808) zkz124535 2013-11-16 2013-11-20 17:36:13 by changhui1986
[Gaussian] 【求助】比较激发态和基态的能量和几何构型时 (15/2592) tiechong 2011-01-26 2013-11-20 14:41:06 by changhui1986
[量化图形 ] 【求助】用Molekel作分子轨道图 (8/2666) lsc84 2010-08-02 2013-11-20 10:22:18 by kcy87123777
[量化新手 ] [已完结]O原子的6-31G基组应该怎么表达? (2/1844) wyt3653 2013-11-19 2013-11-20 09:30:43 by marson
[Gaussian] [已完结]初学TD-DFT计算一直出错,求解 (8/2870) 学员PzX7SI 2013-10-29 2013-11-20 09:27:37 by 中科院苦行僧
[Multiwfn] [已完结]求助一个multiwfn做轨道成分分析的问题 (3/2730) 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 (7/1212) youyno 2013-11-18 2013-11-19 18:41:10 by sobereva
[Gaussian] 优化C60时出错,不知道什么原因? (7/1059) 戴世杰 2013-11-15 2013-11-19 14:40:46 by marson
[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 ) (21/1828) 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。 (9/1514) 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? (7/1895) 1014104472 2013-11-19 2013-11-19 11:50:13 by 1014104472
[Gaussian] 请教在国外读书买的gaussian,回国的版权问题。 (7/1455) xiaomahao 2013-11-18 2013-11-19 09:08:05 by xiaomahao
[Gaussian] [已完结]请问gaussian09 里怎么计算分子的轨道系数? (4/2521) 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 ) (23/1848) 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 (1/469) 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 (4/1877) QuenZ 2013-07-07 2013-11-19 06:47:14 by QuenZ
[Gamess/ ] [已完结]Gamess新手求助 (5/1354) 左边_在左边 2013-11-16 2013-11-18 23:33:55 by harsucprace
[Gaussian] 【求助】优化卟啉的Cu或Fe配合物总是收敛失败    ( 1 2 3 ) (23/2702) proton00 2011-02-17 2013-11-18 19:46:29 by wwjm0571
[Gaussian] 团簇的稳定性到底是用结合能,二阶稳定化能还是吉布斯自由能来衡量 (8/1874) alix 2012-05-10 2013-11-18 18:44:11 by 奈落之夜
[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!! (1/11061) 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 (2/1179) 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? (9/2356) lblwsj 2013-11-15 2013-11-17 17:36:40 by czyzsu
[Gaussian] [已完结]新手,求助 (5/657) 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? (7/1078) 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 (3/1767) mmjjmmjj 2013-11-14 2013-11-17 08:16:25 by lujun2910
[Gaussian] 【求助】分辨激发态和基态    ( 1 2 ) (10/2295) tiechong 2010-08-19 2013-11-17 05:06:44 by qdykswang
[Gaussian] [已完结]将nbo5.g编译到GAUSSIAN03中遇到的问题 (1/384) forestwolf9291 2013-11-16 2013-11-16 19:33:10 by molucule
[Gaussian] 【求助】怎样固定某个分子(不优化)优化其它分子 ? (8/1035) oyljw 2010-10-25 2013-11-16 16:40:33 by 29050801
[Gaussian] 请问关于开壳层的计算 (3/777) 绍敏郡主 2013-11-14 2013-11-16 13:26:29 by 绍敏郡主
[Molpro/ ] state-averaged casscf和单个态的casscf结果差别太大 (2/554) kerro 2013-11-14 2013-11-16 07:49:43 by luqing6879
[Gaussian] [已完结]高斯中固定部分原子的内坐标进行优化 (1/2646) shasha87 2013-09-09 2013-11-16 06:12:28 by 29050801
[Molpro/ ] 关于CASSCF和CASPT2计算时间 (6/2752) kerro 2013-11-13 2013-11-16 00:03:09 by virtualzx
[量化新手 ] [已完结]请问java对理论计算有帮助吗 (5/1151) 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? (3/675) 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 (0/341) 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 (7/2040) 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? (0/1347) 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?? (7/757) sujialing 2013-10-23 2013-11-15 20:28:09 by sujialing
[Gaussian] 这个寻找过渡态的输入文件无法运行? (0/250) 戴世杰 2013-11-15 2013-11-15 19:12:37 by 戴世杰
[Gaussian] [已完结]Gd的羧酸络合物的构型到底是怎么样子的? (1/436) 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 (4/2483) 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 (6/1398) 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。 (1/359) Gongmingxing 2013-11-12 2013-11-15 11:58:01 by Gongmingxing
[其他] [已完结]HPdOAc中钯的化合价 (0/899) 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 (1/5271) 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 ) (13/4518) lmingshu 2013-11-11 2013-11-15 10:34:17 by lmingshu
[ADF/Dal ] [已完结]DALTON的用法指点 (0/404) 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!!! (8/2351) 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 ) (14/2942) 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) (9/3329) 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 (7/1599) meizidoule 2012-03-22 2013-11-14 19:27:33 by qdykswang
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