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[热点] 为什么nbs上溴 没有产物点出现呢 棉花糖骆驼 2026-01-27 刚刚
[Gaussian] [已完结]计算错误：L301 (6/589) wynli 2011-09-15 2011-09-19 20:35:09 by wynli
[Gaussian] 晶体中配体分子结构很不合理 (2/283) helitrope 2011-09-19 2011-09-19 19:34:26 by helitrope
[Gaussian] [已完结]gaussian 氢键 (2/545) 伶仃未了 2011-09-19 2011-09-19 17:54:29 by 雨晨田木
[Gaussian] [已完结]高斯计算出错801 (7/973) beibeili 2011-07-12 2011-09-19 16:55:18 by beibeili
[Gaussian] [已完结]为什么用Gview5.0查看输出文件，发现结构中出现断键？？ (3/426) cug_zhang 2011-09-18 2011-09-19 16:02:37 by cug_zhang
[Multiwfn] [已完结]multiwfn输出图形只显示一半 (评阅-6) (3/1044) liuzhengjun0427 2011-09-18 2011-09-19 15:45:32 by liuzhengjun0427
[Gaussian] 几何构型优化报错 请大家帮忙看下是什么原因 (3/1364) lqj111 2011-08-23 2011-09-19 15:24:14 by 游子8921
[Gaussian] [已完结]复合物构型优化出错 (0/236) wengyana 2011-09-19 2011-09-19 11:03:07 by wengyana
[Gaussian] [已完结]请问计算含频超极化率时，输入文件怎样写？ (2/302) lxj1000 2011-09-18 2011-09-19 10:25:26 by lxj1000
[Gaussian] [已完结]请教一个关于BSSE的问题 (2/375) chaowen1314 2011-09-16 2011-09-19 08:41:43 by chaowen1314
[Gaussian] [已完结]qsub 提交作业 (1/2294) zml2009 2011-09-18 2011-09-18 19:04:05 by abbott
[Gaussian] 投票:  [关贴]量化硕士应届生就业待遇调查！ (0/614) tangbaowei 2011-09-17 2011-09-18 18:53:25 by tangbaowei
[Gaussian] 投票:  [关贴]量化博士应届生就业待遇调查！ (0/896) tangbaowei 2011-09-17 2011-09-18 15:13:25 by tangbaowei
[Gaussian] 高斯03中PCM溶剂模型 优化 (9/2705) x7511413 2011-09-12 2011-09-18 14:53:17 by 六块石头
[Gaussian] [已完结]gaussian计算不收敛问题 (1/616) zhufayan 2011-09-14 2011-09-18 14:48:46 by 六块石头
[Gaussian] [已完结]如何在Gview5.0中看频率 (4/1022) cug_zhang 2011-09-17 2011-09-18 13:41:20 by liuzhengjun0427
[量化图形 ] multiwfn画体系问题 (1/434) 568268772 2011-09-18 2011-09-18 12:20:23 by sobereva
[ADF/Dal ] [关贴]dalton 2.0的输入文件如何写 (0/304) jwell 2011-09-18 2011-09-18 11:17:31 by jwell
[Gaussian] [已完结]L1002 (2/1013) danyinggian 2011-08-30 2011-09-17 22:24:54 by danyinggian
[Gaussian] [已完结]linux下的gassian安装问题 (3/804) 幽田双净 2011-09-17 2011-09-17 18:30:34 by snoopyzhao
[Gaussian] [已完结]求gaussian03在linux中安装及运行的详细步骤 (0/260) yuanwei0007 2011-09-17 2011-09-17 16:56:59 by yuanwei0007
[Gamess/ ] [已完结]Gamess新手：我的输入怎么了？ (4/744) fwang2011 2011-09-14 2011-09-17 12:42:51 by snoopyzhao
[Gaussian] [已完结]求金属Au的Lanl2tzp的基组表示 (1/445) 紫色雅典娜 2011-09-16 2011-09-17 08:55:27 by pw91
[Gaussian] [已完结]单机安装linux版gaussian03或09的一些问题！ (1/485) yuanwei0007 2011-09-16 2011-09-16 22:34:40 by yongma2008
[Gaussian] [已完结]请问gaussian死在508该怎么解决？ (1/283) 1006094470 2011-09-16 2011-09-16 20:37:20 by 小红豆
[Gaussian] [已完结]gaussian优化如何保持几何结构的对称性 (0/806) dingniu2 2011-09-16 2011-09-16 20:31:06 by dingniu2
[Gaussian] [已完结]polyrate计算 (3/481) tuzi198711 2011-09-09 2011-09-16 17:03:53 by samsaratyz
[Gaussian] [已完结]关于二茂铁环蕃化合物的gaussian 优化 (1/355) ynlixm 2011-07-02 2011-09-16 15:05:24 by mjjwhs
[其他] [已完结]请问有没有很快找到物质结构的软件 (7/1077) 左边8399 2011-09-14 2011-09-16 14:48:01 by 左边8399
[NBO/AIM] [已完结]NBO使用 (0/434) liuyusuc 2011-09-16 2011-09-16 12:05:18 by liuyusuc
[Gaussian] [已完结]请各位大侠看下高斯出错 (3/988) sunzhiguo 2011-09-15 2011-09-16 09:37:13 by 小白如水
[Gaussian] [已完结]求Gaussian及Gaussiview09的 linux版 谢谢 (0/295) 套大侠070212 2011-09-16 2011-09-16 08:50:07 by 套大侠070212
[NBO/AIM] 金属离子和有机分子配位，配位原子的NBO电荷体现了什么作用 (1/480) 雨晨田木 2011-09-14 2011-09-16 08:45:15 by linzhongaiguo
[Gaussian] [已完结][关贴]为什么GaussieView读不出fchk文件的NBO信息？ (评阅-5) (3/959) luolun2008 2011-09-05 2011-09-15 15:37:18 by luolun2008
[其他] 周日，跟独孤狼、密度泛函.小卒一起玩，俩人对话很彪悍    ( 1 2 3 ) (28/1868) 鱼妃 2011-09-14 2011-09-15 15:28:57 by yangyt0826
[Gaussian] [已完结]Gauss09计算nbo，三个电荷数哪一个是准确的？ (1/917) feiyumeng 2011-09-15 2011-09-15 14:48:33 by feiyumeng
[Gaussian] [已完结]高斯linux命令输入出现问题，请大侠帮忙！ (1/479) emmaxue 2011-09-14 2011-09-15 13:48:55 by abbott
[ADF/Dal ] [已完结]大家帮忙看一下，ADF计算带有未成对电子体系的能量分解分析 (3/1400) fwenling0506 2011-09-14 2011-09-15 13:03:03 by calfwoo
[其他] RESP电荷的获得 (0/273) liuyusuc 2011-09-15 2011-09-15 13:00:54 by liuyusuc
[HyperCh ] 【资源】HyperChem 程序及其应用 (9/2287) heyo_123 2009-11-24 2011-09-15 11:25:04 by jndx2008
[Gaussian] [已完结]gaussian电子云分布 (评阅-2) (2/1615) rulongxu 2011-09-15 2011-09-15 11:10:09 by rulongxu
[Gaussian] [已完结]GView09和GView05在IR中的不同？ (6/748) zln1987 2011-09-07 2011-09-15 10:22:36 by zln1987
[Gaussian] [已完结]请问各位大侠用完全基组法时，怎么减小rwf文件大小？ (1/637) yangxinyeah 2011-08-30 2011-09-15 09:38:32 by 凌夏V艾
[Gaussian] [已完结]【求助】有关使用Gaussian03计算BPO产生自由基过程的能量问题 (0/729) hlq3175 2011-09-14 2011-09-14 23:57:32 by hlq3175
[Gaussian] 【求助】Gaussion中指定自己的基函数出错Error termination in NtrErr (0/383) zhangguangping 2011-09-14 2011-09-14 20:12:30 by zhangguangping
[Gaussian] [已完结]优化出错No special actions if energy rises (2/1919) sunzhiguo 2011-09-13 2011-09-14 20:07:36 by hollelry
[Gaussian] 招聘化学反应动力学博士生一名    ( 1 2 ) (10/1384) dewpoint 2011-09-06 2011-09-14 16:27:15 by 风吹过的夏天
[Gaussian] [已完结]求大侠帮助！ (3/426) Captain-Jack 2011-09-13 2011-09-14 16:24:16 by yangfan0818
[NBO/AIM] [已完结]NBO Analysis! (0/628) 小鱼-加油 2011-09-14 2011-09-14 16:00:21 by 小鱼-加油
[Gaussian] [已完结]gaussview如何加水分子??? (1/928) astringent 2011-09-14 2011-09-14 15:03:19 by ludeng8710
[Gaussian] [已完结]输出文>> Convergence criterion not met.是怎么回事 (2/1312) sunzhiguo 2011-09-14 2011-09-14 14:14:02 by sunzhiguo
[Gaussian] [已完结]请问 怎么计算ZPVE和BSSE？ (2/1366) ludeng 2011-09-13 2011-09-14 14:06:27 by 雨晨田木
[Gaussian] [已完结][关贴]高斯计算报错疑问 (0/1073) hefengxiyu5899 2011-09-14 2011-09-14 11:47:19 by hefengxiyu5899
[NBO/AIM] [已完结]使用“加入了NBO5.G的Gaussian03模块”出错，什么原因呢？ (1/585) sealanlan 2011-09-13 2011-09-14 10:32:33 by abdoman
[Gaussian] 达人帮忙看看这个系统配置    ( 1 2 ) (10/1245) xiaojun2010 2011-09-10 2011-09-14 09:23:09 by 风间的记忆
[量化新手 ] [已完结][求助]在寻找基元反应过渡态F-和R-输出文件没有converged和standard oritation，任务? (2/521) Racheltian 2011-09-13 2011-09-14 08:41:53 by Racheltian
[Gaussian] [已完结]什么溶剂模型适合计算阴、阳离子的溶剂化能 (4/910) kaegi 2011-09-07 2011-09-14 08:25:46 by kaegi
[其他] [专家] J. Phys. Chem. A一篇文章两处低级错误    ( 1 2 ) (10/2122) beefly 2011-09-11 2011-09-14 08:04:45 by miaoshi
[ADF/Dal ] [已完结]ADF 两个卟啉平行错位不收敛 (3/1142) slay3 2011-05-12 2011-09-14 06:44:30 by syding1531
[ADF/Dal ] 【求助】体系就C.N H等原子，优化结构不收敛 (2/576) gljguoguo 2011-03-21 2011-09-14 06:38:02 by syding1531
[ADF/Dal ] 【求助】ADF 频率计算问题！ (3/1189) zhangfq7112 2011-03-20 2011-09-14 06:18:49 by syding1531
[Gaussian] [关贴]TDDFT 去激发 (0/618) tiechong 2011-09-14 2011-09-14 02:25:25 by tiechong
[Gaussian] [已完结]高斯03出错了，Severe Error Message # 2049！ (0/860) xulicumt 2011-09-13 2011-09-13 23:03:00 by xulicumt
[Gaussian] [已完结]Gauss03和Gauss09计算nbo得出的电荷数差别很大，哪一个是对的？ (0/292) feiyumeng 2011-09-13 2011-09-13 21:47:50 by feiyumeng
[其他] 对于单键双键以及三键的判断 (6/1612) liuyusuc 2011-09-06 2011-09-13 18:31:51 by manson1998
[Gaussian] [已完结]服务器上计算 Gaussian 怎么查看算了多少？ (4/1548) 1a1a11a 2011-09-12 2011-09-13 16:49:35 by 1a1a11a
[Gaussian] [已完结]請教一下現今有計算道激發態的問題 (0/202) superAchung 2011-09-13 2011-09-13 16:16:13 by superAchung
[量化新手 ] 1,3-丁二烯分子轨道图属于sigma成键还是反键？ (3/2308) G03W 2011-09-13 2011-09-13 15:56:43 by zhou2009
[Gaussian] [已完结][关贴]高斯求助 (1/323) gougaozhan 2011-09-11 2011-09-13 12:15:03 by gougaozhan
[量化新手 ] [已完结]怎样计算旋转势垒 (0/954) MVP41 2011-09-13 2011-09-13 09:44:40 by MVP41
[Gaussian] [已完结]怎么知道哪个原子在振荡 (0/172) beipiao616 2011-09-13 2011-09-13 08:45:35 by beipiao616
[其他] [已完结]请问有哪个免费软件能计算mp2解析频率？ (3/726) Jasminer 2011-09-12 2011-09-13 02:50:34 by Jasminer
[Gaussian] [已完结]服务器计算怎么并行？ (0/748) 1a1a11a 2011-09-12 2011-09-12 19:48:20 by 1a1a11a
[Gaussian] [已完结]π-π堆积作用的计算方法的选择！急急急！！    ( 1 2 ) (18/3113) zmcommon 2011-06-17 2011-09-12 17:11:53 by 独唱团
[其他] [关贴]doublet和triplet的spin density (0/465) tiechong 2011-09-12 2011-09-12 06:45:46 by tiechong
[Gaussian] [已完结]求：直角坐标转化为内坐标的Fortran程序 (2/329) dewpoint 2011-09-10 2011-09-12 05:03:44 by dewpoint
[Gaussian] [已完结][关贴]请教初始结构优化问题 (3/735) 游子8921 2011-09-09 2011-09-11 21:39:52 by 游子8921
[Gamess/ ] [已完结]GAMESS 计算SOC 系数问题 (4/1128) wcszbd2008 2011-09-08 2011-09-11 16:55:46 by wyzpvi
[Gaussian] [关贴]gaussian09版本更新 (5/1737) 狼外婆 2011-06-02 2011-09-11 14:21:36 by boylc789
[Gaussian] [已完结]波函数读取求教 (1/709) 172304 2011-09-08 2011-09-11 13:51:51 by boylc789
[Gaussian] [已完结][关贴]多重态问题 (1/559) 套大侠070212 2011-09-11 2011-09-11 10:42:04 by beefly
[Gaussian] [已完结]G3B3//B3LYP/6-311G(D,P)计算出错 (5/1544) fs251040588 2011-09-10 2011-09-11 09:02:18 by 冲刺哦
[Gaussian] [已完结]四重态和六重态 (0/1383) 幽田双净 2011-09-11 2011-09-11 09:00:47 by 幽田双净
[Gaussian] [专家] 考古发现：Gaussian 76的使用手册（电子版） (3/542) beefly 2011-09-09 2011-09-11 00:13:07 by beefly
[Gaussian] [已完结]【求助】弱弱的问一下，并行机能否装盗版的gaussian软件啊 (3/805) xwy1027 2011-09-08 2011-09-10 16:52:49 by 独唱团
[Gaussian] [已完结]求助一文献中静电能的计算的问题 (4/1285) nigelallan 2011-09-08 2011-09-10 10:29:21 by nigelallan
[Gaussian] [已完结]含有金属原子体系的计算 (1/321) liuyusuc 2011-09-09 2011-09-10 07:58:29 by kgyl
[Gaussian] 高手解释下 spin density, electronic density (5/1518) 75843847 2011-09-01 2011-09-09 21:31:10 by 75843847
[Gaussian] [已完结]反应机理 (3/497) lm214019 2011-09-07 2011-09-09 20:07:07 by 小蜗牛8728
[Gaussian] [已完结]link文件书写模板 (0/271) lion0528 2011-09-09 2011-09-09 15:38:12 by lion0528
[Gaussian] 【求助】用G3怎样计算过渡态的能量？ (9/1385) yanniguang 2010-09-01 2011-09-09 13:23:27 by sobereva
[Gaussian] [已完结]求适用于G09的计算Ce和Pr的基组以及f-polarization 的参数值 (1/389) mengscujs 2011-09-09 2011-09-09 11:04:29 by abdoman
[Gaussian] [已完结][关贴]求gaussian09输入文件改错 (7/1098) 医无止境 2011-09-06 2011-09-09 10:17:01 by 医无止境
[其他] [已完结]总自旋量子数可以是负数吗？ (0/5246) fordreamnju 2011-09-09 2011-09-09 09:01:48 by fordreamnju
[Gaussian] [已完结]请高斯专家帮忙，谢谢！！ (6/1916) wangchenju 2011-09-06 2011-09-08 20:55:06 by wangchenju
[量化新手 ] 【求助】关于电子转移的问题 (4/496) gmy1990 2010-12-13 2011-09-08 20:42:04 by tianman
[Turbomo ] [已完结]orca中zindo方法的参数设置 (0/490) zhugezilong 2011-09-07 2011-09-08 17:07:47 by zhugezilong
[Gamess/ ] [已完结]关于GAMESS中QMTTOL参数的设置问题 (0/840) jianqin 2011-09-08 2011-09-08 17:06:02 by jianqin
[其他] 【求助】求助mopac计算问题。 (2/385) arcady 2011-02-22 2011-09-08 08:58:17 by stephenliu89
[Gaussian] [已完结]优化的结构怎么算它的光学性质，IRC关键字怎么写？ (1/425) kekemi_1127 2011-08-10 2011-09-08 08:12:28 by wangzgjlu
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