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[热点] 疑惑？ 好孩子好乖 2026-01-19 刚刚
[Gaussian] [已完结]如何利用高斯计算磁耦合常数 (1/480) zch_86918 2011-09-20 2011-09-20 20:33:56 by lihb734
[其他] [已完结]这句话怎么个理解？这个能量怎么计算？ (6/866) ludeng8710 2011-09-20 2011-09-20 19:53:32 by zhangmt
[Gamess/ ] [已完结]gamess 计算中止，什么原因？ (5/794) 172304 2011-09-19 2011-09-20 19:50:28 by 172304
[量化新手 ] [已完结][关贴]本人新手，谢谢各位大侠指教。。。。。。关于基组问题 (3/523) 一起来化学 2011-09-20 2011-09-20 19:37:59 by ahehyh
[其他] [已完结][关贴]求文献 (3/353) 幽田双净 2011-09-20 2011-09-20 16:48:44 by 幽田双净
[Gaussian] [已完结]新手，献大洋求Gaussian高手帮忙~！！~！~！大伙儿可进来瞧瞧，感激不尽 (9/1217) hollelry 2011-09-14 2011-09-20 16:20:08 by zhangmt
[Gamess/ ] [已完结]scf不收敛，怎么办 (0/1246) 172304 2011-09-20 2011-09-20 15:03:12 by 172304
[Gaussian] [已完结]高斯算蛋白质频率求助 (3/548) kkym0916 2011-09-14 2011-09-20 14:46:36 by kkym0916
[Gaussian] [已完结]gaussian 03安装软件及使用教程 (2/2398) zhulj 2011-06-24 2011-09-20 13:51:08 by chromiumion
[量化新手 ] [已完结]请大侠告诉我1，2-丙二醇的分子动力学直径大小，谢谢 (0/487) suoyingzha 2011-09-20 2011-09-20 10:31:49 by suoyingzha
[其他] [已完结]看看这个分子叫什么 (0/222) chiweijie 2011-09-20 2011-09-20 09:55:03 by chiweijie
[量化新手 ] [已完结]分子的不同旋转异构体 (0/323) jwell 2011-09-20 2011-09-20 09:40:17 by jwell
[Gaussian] [已完结]过度金属电荷的计算 (4/615) liuyusuc 2011-09-16 2011-09-20 09:09:08 by 雨晨田木
[Gaussian] [已完结]求基组出错解决方法 (6/925) hu.yanfei 2011-09-18 2011-09-20 00:21:08 by beefly
[Gaussian] [已完结]计算错误：L301 (6/589) wynli 2011-09-15 2011-09-19 20:35:09 by wynli
[Gaussian] [已完结]gaussian 氢键 (2/540) 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 (7/956) 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) (3/1036) liuzhengjun0427 2011-09-18 2011-09-19 15:45:32 by liuzhengjun0427
[Gaussian] [已完结]复合物构型优化出错 (0/234) 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？ (2/298) 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 (2/370) chaowen1314 2011-09-16 2011-09-19 08:41:43 by chaowen1314
[Gaussian] [已完结]qsub 提交作业 (1/2288) zml2009 2011-09-18 2011-09-18 19:04:05 by abbott
[Gaussian] [已完结]gaussian计算不收敛问题 (1/612) 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 (4/1019) cug_zhang 2011-09-17 2011-09-18 13:41:20 by liuzhengjun0427
[Gaussian] [已完结]L1002 (2/1011) 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？ (4/742) 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 (1/441) 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！ (1/481) 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？ (1/280) 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 (0/804) dingniu2 2011-09-16 2011-09-16 20:31:06 by dingniu2
[Gaussian] [已完结]polyrate计算 (3/480) 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 (1/352) 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 (7/1071) 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 (3/980) 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 (0/292) 套大侠070212 2011-09-16 2011-09-16 08:50:07 by 套大侠070212
[Gaussian] [已完结][关贴]为什么GaussieView读不出fchk文件的NBO信息？ (评阅-5) (3/954) luolun2008 2011-09-05 2011-09-15 15:37:18 by luolun2008
[Gaussian] [已完结]Gauss09计算nbo，三个电荷数哪一个是准确的？ (1/907) 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！ (1/476) 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 (3/1397) fwenling0506 2011-09-14 2011-09-15 13:03:03 by calfwoo
[Gaussian] [已完结]gaussian电子云分布 (评阅-2) (2/1604) 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？ (6/745) 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？ (1/633) 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 (0/727) hlq3175 2011-09-14 2011-09-14 23:57:32 by hlq3175
[Gaussian] [已完结]优化出错No special actions if energy rises (2/1910) sunzhiguo 2011-09-13 2011-09-14 20:07:36 by hollelry
[Gaussian] [已完结]求大侠帮助！ (3/421) 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??? (1/924) 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 (2/1303) 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？ (2/1361) 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 (0/1071) 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？ (1/584) sealanlan 2011-09-13 2011-09-14 10:32:33 by abdoman
[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? (2/519) 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 (4/892) kaegi 2011-09-07 2011-09-14 08:25:46 by kaegi
[ADF/Dal ] [已完结]ADF 两个卟啉平行错位不收敛 (3/1130) slay3 2011-05-12 2011-09-14 06:44:30 by syding1531
[Gaussian] [已完结]高斯03出错了，Severe Error Message # 2049！ (0/858) 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？ (0/290) feiyumeng 2011-09-13 2011-09-13 21:47:50 by feiyumeng
[Gaussian] [已完结]服务器上计算 Gaussian 怎么查看算了多少？ (4/1537) 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 (0/200) superAchung 2011-09-13 2011-09-13 16:16:13 by superAchung
[Gaussian] [已完结][关贴]高斯求助 (1/320) 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 (0/170) 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？ (3/724) 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？ (0/742) 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 ) (18/3084) zmcommon 2011-06-17 2011-09-12 17:11:53 by 独唱团
[Gaussian] [已完结]求：直角坐标转化为内坐标的Fortran程序 (2/325) 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 (3/727) 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 (4/1115) wcszbd2008 2011-09-08 2011-09-11 16:55:46 by wyzpvi
[Gaussian] [已完结]波函数读取求教 (1/706) 172304 2011-09-08 2011-09-11 13:51:51 by boylc789
[Gaussian] [已完结][关贴]多重态问题 (1/556) 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 (5/1531) 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 (0/1381) 幽田双净 2011-09-11 2011-09-11 09:00:47 by 幽田双净
[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 (3/804) 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 (4/1281) 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 (1/318) liuyusuc 2011-09-09 2011-09-10 07:58:29 by kgyl
[Gaussian] [已完结]反应机理 (3/491) 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 (0/268) lion0528 2011-09-09 2011-09-09 15:38:12 by lion0528
[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 (1/386) 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 (7/1068) 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？ (0/5243) 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！！ (6/1914) wangchenju 2011-09-06 2011-09-08 20:55:06 by wangchenju
[Turbomo ] [已完结]orca中zindo方法的参数设置 (0/488) 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 (0/839) jianqin 2011-09-08 2011-09-08 17:06:02 by jianqin
[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？ (1/420) kekemi_1127 2011-08-10 2011-09-08 08:12:28 by wangzgjlu
[Gaussian] [已完结]gaussian 是否可以画差分电荷密度    ( 1 2 ) (17/3593) chuchu6816 2011-08-30 2011-09-08 07:42:42 by zhou2009
[Gaussian] [已完结]CeO2吸附氧气的计算 (2/915) nanofancy 2011-09-06 2011-09-07 20:40:54 by amition
[Gaussian] [已完结]求gaussian计算中理论方法的限制性和非限制性选择原则和差别 (3/1516) herarysara 2011-09-06 2011-09-07 17:54:27 by herarysara
[Gaussian] [已完结]哪位能提供一个 Al2O3 簇的gaussian输入文件，gjf格式。谢谢。 (6/1108) chemhehe 2011-09-05 2011-09-07 13:40:50 by zkyooo
[Gaussian] [已完结]求助gaussian view 中能级的确定 (0/330) pyy39518768 2011-09-07 2011-09-07 13:30:35 by pyy39518768
[Gaussian] [已完结]高斯计算中zORA方法是否可以使用 (9/2468) liuyusuc 2011-09-04 2011-09-07 11:58:55 by liuyusuc
[Gaussian] [已完结]芳香性问题 (9/809) zhaoyxcas 2011-09-04 2011-09-07 11:20:23 by zhaoyxcas
[量化图形 ] [已完结]不共平面环的夹角    ( 1 2 ) (11/1453) xiaozufeng 2011-08-30 2011-09-07 11:11:14 by xiaozufeng
[Gaussian] [已完结]请问大侠，如何用高斯计算溶剂模型的共振拉曼？ (0/289) Captain-Jack 2011-09-07 2011-09-07 10:43:08 by Captain-Jack
[Gaussian] [已完结]gaussian计算报错 (1/499) 幽田双净 2011-09-07 2011-09-07 10:38:31 by zln1987
[HyperCh ] [已完结]hyperchem里计算轨道系数问题 (2/368) conan3020 2011-09-02 2011-09-07 08:26:49 by conan3020
[其他] [已完结]金属氧化物的离子性计算 (1/442) liuyusuc 2011-09-06 2011-09-06 20:50:49 by nanofancy
[Gaussian] [已完结][关贴]Excessive mixing of frozen core and valence orbitals. (4/3062) liuzhengjun0427 2011-09-06 2011-09-06 18:45:28 by yflchx
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