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[热点] 交叉科学部支持青年基金,对三无青椒是个机会吗? ss_small 2026-01-28 刚刚
[Gaussian] 【求助】高斯算差分电荷密度图.cube文件行数不同 (1/1375) uvv2010 2010-10-06 2010-10-07 08:20:58 by zhou2009
[Gaussian] 【求助】求助使用cube=cards时的问题 (4/416) zhilv 2010-10-05 2010-10-06 22:40:57 by zhilv
[其他] 【求助】请问一下哪个软件可以像Gaussview那样调整键长、键角和二面角? (4/2259) pwzhou 2010-10-05 2010-10-06 21:20:10 by pwzhou
[量化新手 ] 【求助】molpro 计算问题 (0/289) tiantian1358 2010-10-06 2010-10-06 19:53:08 by tiantian1358
[NBO/AIM] 【求助】200 重金求购软件 NBO5.0 以及NBOView (8/2377) linzhongaiguo 2010-08-20 2010-10-06 16:48:01 by wh-32290
[Gaussian] 【讨论】结构优化出现了一个-3的虚频,大家有好方法吗? (7/917) zhengpc3505 2010-09-30 2010-10-06 08:49:51 by xulisonghai
[Gaussian] 【求助】gaussian03在服务器如何并行计算 (5/918) liu_fl 2010-10-04 2010-10-05 23:05:29 by liu_fl
[Gaussian] 【求助】Gaussian内存设置    ( 1 2 ) (10/2177) suncedar 2010-09-30 2010-10-05 20:17:32 by zhangmt
[其他] 【求助】密度泛函 和 分子模拟 选哪个方向呢? (9/1739) lqj111 2010-09-30 2010-10-05 15:31:01 by xiaowandouer
[量化新手 ] 【求助】在Gaussianview中过渡金属形成的配位键如何表示,就用系统里的单键表示吗? (9/2476) zhficcas 2010-10-04 2010-10-05 11:50:40 by 鱼妃
[Gaussian] 【求助】gv问题请教 (7/705) wst129 2010-09-27 2010-10-05 09:53:12 by LuPeng5366
[Gaussian] 【讨论】投稿 数据问题    ( 1 2 ) (17/1677) sunhaitao 2010-05-11 2010-10-05 08:19:08 by gougaozhan
[Gaussian] 【求助】有些急,问一个问题 (9/652) chemistryxrw 2010-10-02 2010-10-04 19:01:06 by libo8085
[Gaussian] 【求助】请大家看看我这个输入文件错误的原因 (1/843) lorna639 2010-10-04 2010-10-04 12:52:50 by lb1586551
[版务] 【专家工资】2010年6-9月的专家奖励发放帖    ( 1 2 3 ) (25/1038) yjcmwgk 2010-09-25 2010-10-04 02:40:12 by jghe
[Gamess/ ] 【求助】请问在Gamess中怎么选择NORM=XX, (0/306) lb1586551 2010-10-03 2010-10-03 23:49:57 by lb1586551
[Gaussian] 【求助】这个结构的自旋多重度为何是5而不是4呢    ( 1 2 ) (11/2085) hxy366 2010-09-30 2010-10-03 22:40:55 by tiechong
[Gaussian] 【求助】如何写赝势的输入文件 (5/1041) 314202528 2010-09-30 2010-10-03 21:07:14 by lb1586551
[Gaussian] 【求助】有人计算过铁卟啉吗? (9/1782) proton00 2010-09-23 2010-10-03 21:05:34 by lb1586551
[其他] 【求助】计算方法或基组对电子密度影响 (8/844) tiechong 2010-10-02 2010-10-03 12:46:28 by qzhaosdu
[Gaussian] 【求助】关于NBO分析中的微扰能分析 (1/610) caozf 2010-09-29 2010-10-02 23:35:20 by gaochao85
[Gaussian] 【求助】z矩阵怎么写 谢谢高手帮助! (1/362) terry52112 2010-09-27 2010-10-02 23:33:46 by gaochao85
[量化新手 ] 【求助】计算结果的频率校正因子 (1/743) dreamyeye 2010-10-01 2010-10-01 18:11:57 by yjcmwgk
[其他] 【转载】还有发这样的文章的    ( 1 2 ) (15/1351) tiechong 2010-09-30 2010-10-01 12:51:41 by 狼外婆
[其他] 【求助】谁有GOTOBLAS2给我传一个吧,谢谢 (2/287) dingh 2010-09-30 2010-10-01 11:30:26 by dingh
[Gaussian] 【求助】gaussian 计算分子结合能 (4/2223) zhanping 2010-09-30 2010-10-01 08:42:03 by erylingjet
[Gaussian] [关贴]【求助】请教会用“密度泛函理论”的师兄师姐    ( 1 2 ) (11/2881) clsjj2005 2010-09-28 2010-10-01 07:00:16 by czyzsu
[Gaussian] 【求助】gaussian 的输入文件 (评阅+1) (4/734) gougaozhan 2010-09-30 2010-09-30 17:48:30 by hairan
[量化图形 ] 【求助】gaussian view (0/288) gougaozhan 2010-09-30 2010-09-30 12:58:30 by gougaozhan
[其他] 【整理】PCCP上的09年的TDDFT专辑 (评阅+2) (1/397) tiechong 2010-09-30 2010-09-30 12:32:55 by qzhaosdu
[量化新手 ] 【求助】求Ru-Ru键长的实验值 (金币≥50)(3/42) liuyuan481 2010-09-30 2010-09-30 11:59:29 by calfwoo
[Gaussian] 【求助】优化时出现星号 (8/594) ZJboy 2010-09-29 2010-09-30 10:38:01 by ZJboy
[Gaussian] 【讨论】微调结构是调什么呢 (6/626) crystalzjy 2010-09-26 2010-09-30 09:46:11 by manson1998
[Gaussian] 【求助】请问各位大侠,关于有效位数,有效数字问题 谢谢 (3/945) gothicfat 2010-09-29 2010-09-30 03:51:20 by beefly
[Gaussian] DFT和TDDFT得到的三重态一样吗? (4/1400) tiechong 2010-09-15 2010-09-30 03:35:47 by tiechong
[Turbomo ] 【求助】利用ORCA能否计算一种有机物在任意溶剂和水混合体系的分配系数? (0/656) zh1987hs 2010-09-29 2010-09-29 22:03:25 by zh1987hs
[Gaussian] 【讨论】分子筛簇模型的建立和相关处理 (3/913) sunzhiguo 2010-09-28 2010-09-29 18:34:24 by erylingjet
[Gaussian] 【求助】关于ee值~~ (1/692) jin912 2010-09-29 2010-09-29 17:11:57 by manson1998
[个人文集] [专家] 【ggdh个人文集】【benchmark】 ORCA2.8 vs gaussian09 ——opt (评阅+22) (QC强帖+1)(9/2747) ggdh 2010-09-26 2010-09-29 15:34:23 by ghcacj
[量化图形 ] 【求助】怎么做s1/2,p1/2的dos (2/468) xiaoxiao136 2010-09-28 2010-09-29 10:29:57 by xiaoxiao136
[其他] 【其他】666红包,祝卒兄健康快乐每一天!量化版永远是你的家!    ( 1 2 3 4 5 6 .. 77 ) (评阅+2) (768/23701) erylingjet 2010-09-21 2010-09-29 08:57:17 by yangyan5723
[Gaussian] 【求助】哪位能推荐几篇关于基组选择的文献 (4/694) suosuosky 2010-09-27 2010-09-29 08:27:03 by yjcmwgk
[Gaussian] 【求助】linux下使用gauss的问题 (4/1284) xk6891 2010-09-28 2010-09-28 19:20:09 by xk6891
[Gaussian] 【求助】高斯计算非正常结束 (5/1122) husnjls 2010-09-28 2010-09-28 17:29:24 by husnjls
[Gaussian] 【求助】群里面有谁在做或者做过反应机理的研究,能不能说下过程或者给点意见 (1/290) tangbaowei 2010-09-28 2010-09-28 17:24:30 by manson1998
[Gaussian] 【求助】使用ONIOM的请进 (3/502) sunzhiguo 2010-09-24 2010-09-28 11:17:58 by sunzhiguo
[Gaussian] 【求助】过渡态的确定 (8/1230) bingyi3 2010-09-24 2010-09-28 10:26:14 by zhangmt
[Gaussian] 【求助】弱问一下gaussian03输出结果中这些缩写的含义,谢谢! (5/1754) hxy366 2010-09-25 2010-09-27 21:37:45 by coolrainbow
[Gaussian] 【求助】关于Re的基组 (7/770) xiaoxiao136 2010-09-22 2010-09-27 21:18:34 by lingznpmg
[ADF/Dal ] 【求助】ADF运行出错 stack overflow (0/460) 331738420 2010-09-27 2010-09-27 17:33:10 by 331738420
[Gaussian] 【求助】大家有没有跑IRC时加PCM的啊? (1/313) xiafuting 2010-09-27 2010-09-27 17:12:34 by quantumor
[Gaussian] 【求助】高斯出错求助 (2/475) niuwenyu86 2010-09-27 2010-09-27 16:57:27 by erylingjet
[ADF/Dal ] 【求助】请教ADF中Movie及Graph的导出 (0/357) asunshixin 2010-09-27 2010-09-27 16:30:17 by asunshixin
[Gaussian] 【求助】超顺电是什么? (0/346) benxiaohaimo 2010-09-27 2010-09-27 11:00:18 by benxiaohaimo
[Gaussian] 【求助】金属酶的理论研究 (3/441) x7511413 2010-09-26 2010-09-27 08:38:33 by manson1998
[Gaussian] 【求助】关于gaussian输出结果的基函数个数 (4/1263) suosuosky 2010-09-26 2010-09-27 08:16:05 by suosuosky
[Gaussian] 【求助】【求助】溶液pcm优化,要否做IRC (6/582) xiafuting 2010-09-26 2010-09-26 18:32:46 by xiafuting
[Gaussian] 【求助】过渡态 (8/934) sunlong650 2010-07-09 2010-09-26 16:01:41 by ggdh
[Gaussian] 【求助】哪位高手可以帮我算一下苯甲酸锂和乙酸铯的偶极 (1/506) twtmaster 2010-09-25 2010-09-26 14:20:12 by manson1998
[Gaussian] 【求助】在计算含pt的吸收光谱的时候,居然出现 l801错误,请教怎样解决? (3/1106) wutongshun 2010-09-22 2010-09-26 13:36:05 by blueybz
[Gaussian] 【求助】Cu(I)配合物配位数一般是多少? (2/774) husnjls 2010-09-25 2010-09-26 09:41:14 by shalene
[Gaussian] 【求助】计算表面静电势的fchk文件中如何提取数据 (2/625) ronnie5031 2010-09-25 2010-09-26 08:49:16 by ronnie5031
[Gaussian] 【求助】高斯能不能看分子长轴,怎么计算面与面之间的夹角 (5/2497) abei 2010-09-25 2010-09-25 21:41:54 by sculhf
[其他] 【求助】询问方法 (1/346) xiaoxiao136 2010-09-25 2010-09-25 19:45:10 by zhou2009
[Gaussian] 【求助】请问大家如何在Guaaisn03中使用EMSL得到的Gausian94格式的基组? (3/532) zhengpc3505 2010-09-25 2010-09-25 17:55:21 by tjuZidan
[Gaussian] 【讨论】金属与分子间相互作用的计算 (2/325) yzl 2010-07-14 2010-09-25 17:23:05 by husnjls
[Gaussian] 【求助】怎样判断其是构型稳定的?急求    ( 1 2 ) (11/1385) 六块石头 2010-09-24 2010-09-25 15:53:12 by husnjls
[Gaussian] 【求助】氧化还原反应的可逆性 (1/1881) 求学者@凤子 2010-09-24 2010-09-25 13:46:15 by manson1998
[Gaussian] 【求助】New curvilinear step not converged. (1/2850) husnjls 2010-09-25 2010-09-25 13:39:23 by manson1998
[Gaussian] 【求助】g09计算激发态出错    ( 1 2 ) (11/1199) lixue510 2010-09-19 2010-09-25 12:10:44 by wuy069
[Gaussian] 【求助】初次用GAUSSIAN请求指点~~~ (金币≥20)(3/75) isabellee 2010-09-19 2010-09-24 21:43:53 by manson1998
[Gaussian] [专家] 【求助】linda 并行的时候临时文件写在哪里? (4/633) ggdh 2010-09-19 2010-09-24 21:32:30 by manson1998
[Gaussian] 【求助】研究溶剂效应时介电常数和能量的关系 (1/368) 313588908 2010-09-20 2010-09-24 15:17:24 by 313588908
[Gaussian] 【求助】用高斯计算基态几何结构时收敛没有问题,当计算光谱时出现 l801错误 (0/575) wutongshun 2010-09-24 2010-09-24 13:27:37 by wutongshun
[NBO/AIM] 【求助】NBO计算氢键 (9/1230) huying15 2010-09-06 2010-09-24 12:53:08 by huying15
[量化新手 ] 【求助】Q2: 如何自写程序实现GTO 1s 型重叠矩阵    ( 1 2 ) (评阅+5) (10/1631) fangyongxinxi 2010-09-01 2010-09-24 10:04:32 by coolrainbow
[其他] 【求助】正则变分过度态 (2/377) xiubie111 2010-09-23 2010-09-24 08:47:25 by xiubie111
[Gaussian] 【求助】求助 NBO分析中sp杂化方式有点儿奇怪 请教高手 (3/1240) zxm010103 2010-09-23 2010-09-24 08:26:34 by zxm010103
[Gaussian] 【求助】如何在gaussian view里画元素的同位素 (0/467) ctus 2010-09-23 2010-09-23 22:15:12 by ctus
[Gamess/ ] 【求助】求gamess-US 06版 (5/783) eaglesofei 2009-10-27 2010-09-23 15:50:11 by snoopyzhao
[Gaussian] 【求助】CEP-121G基组收敛,CEP-121G*,SCF迭代就不收敛了,谁知道怎么回事?    ( 1 2 ) (15/1870) gnli 2010-09-17 2010-09-22 17:44:24 by gnli
[Gaussian] 【求助】g09计算激发态时出错 (3/837) lixue510 2010-09-22 2010-09-22 15:31:00 by ggdh
[Gamess/ ] 【求助】gamess的一点小问题,如何注册环境变量 (4/1196) yoghurt117 2010-09-19 2010-09-22 12:58:41 by lb1586551
[Gaussian] 【求助】程序报错-急求解决办法 (3/392) 新世纪 2010-09-21 2010-09-22 10:18:28 by 新世纪
[Gaussian] 【求助】高斯计算出错啦,救命阿! (3/891) ronnie5031 2010-09-19 2010-09-22 10:00:47 by ronnie5031
[Gaussian] 以解决,谢谢【求助】B3LYP/CEP-31G (9/1497) lihong7lin 2010-04-20 2010-09-21 22:44:14 by ZJboy
[Gaussian] 【求助】求一个高斯Linux版本 (2/878) lijie110 2010-09-21 2010-09-21 21:04:51 by nybz1986lizi
[Gaussian] 【求助】gaussian03运行程序出现拒绝访问的错误 (5/925) xner 2010-09-02 2010-09-21 16:46:24 by manson1998
[Gaussian] 【求助】分子优化过程中的点群问题    ( 1 2 ) (12/1384) 求学者@凤子 2010-09-20 2010-09-21 14:44:20 by manson1998
[Gaussian] 【讨论】能不能将某个基团固定于空间某一区域内? (3/485) 虚谦 2010-09-21 2010-09-21 13:50:16 by 虚谦
[Gaussian] 【求助】请问用cc-pvtz-pp基组算一个C两个Au原子,怎么写输入文件,谢谢。    ( 1 2 ) (12/2000) musterants 2010-09-21 2010-09-21 10:33:38 by manson1998
[Gaussian] 【求助】关于能量走势图 (1/313) caozf 2010-09-21 2010-09-21 10:28:53 by manson1998
[Gaussian] 【求助】晶体gaussian计算 (9/1231) awayfromme 2010-09-15 2010-09-21 08:03:22 by lihb734
[Gaussian] 【求助】高斯软件安装问题 (2/563) lijie110 2010-09-20 2010-09-20 19:03:17 by erylingjet
[Gaussian] 【求助】请问在Gaussian03中如何指定分子的对称性? (1/478) zhengpc3505 2010-09-19 2010-09-20 18:37:44 by cxyuan09
[量化新手 ] 【求助】如何用gaussian预测产物 (4/584) Hansongtao 2010-09-05 2010-09-20 16:57:49 by zb112358-xxx
[Gaussian] 【求助】高手请给一个解释 (5/541) henuhaog 2010-09-19 2010-09-20 10:35:02 by henuhaog
[Gaussian] 【求助】请大家帮我分析下程序 (4/884) wurongyan 2010-09-17 2010-09-20 10:09:17 by wurongyan
[Gaussian] 【求助】请教一下关于Gaussian计算振动频率的问题 (7/1315) jayff 2010-09-17 2010-09-20 08:44:24 by manson1998
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