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[热点] 304求调剂 曼殊2266 2026-03-01 刚刚
[Gaussian] [已完结]求助energy 与二面角的关系曲线如何做 (4/955) nlwxp 2011-04-29 2011-05-03 00:59:26 by XYLF
[Gaussian] [已完结]高斯view中我确定不了原子的位子,想通过两条键长的交点确定,怎么弄 (5/1745) yifengyejin 2011-04-30 2011-05-03 00:55:45 by XYLF
[Gaussian] [已完结]模拟计算分子的能态-非常急，谢谢！ (9/845) heyu2009 2011-04-26 2011-05-02 15:18:41 by heyu2009
[Gaussian] [已完结]用DFT-D方法是要做BSSE校正么 (4/1115) liujkbenben 2011-04-26 2011-05-02 11:38:36 by gtolv8688
[Gaussian] 高斯03和09可以在linux下同时安装吗？ (12/2191) ronnie5031 2011-04-26 2011-05-01 00:41:23 by ronnie5031
[Gaussian] [已完结]HTCH 和B3LYP两个泛函计算ecd的区别 (1/485) kekexiliwolf 2011-04-30 2011-04-30 10:54:16 by sculhf
[Gaussian] [已完结]对于使用混合基组计算热力学的一些问题 (4/806) 20928140 2011-04-29 2011-04-30 10:47:54 by sculhf
[Gaussian] [已完结]高斯view中调节键长时怎么使四五个原子组成一个团（group）,和另一个原子之间进行调节 (4/2156) yifengyejin 2011-04-29 2011-04-29 23:01:51 by mchen10
[Gaussian] 求助 (1/284) sjjnew101 2011-04-29 2011-04-29 22:19:32 by beefly
[Gaussian] [已完结]请问大侠一下下面这个图用Gaussion怎么算和做出来的啊？ (1/719) LuPeng5366 2011-04-29 2011-04-29 22:16:20 by LuPeng5366
[Gaussian] [已完结]怎么在输出文件里查看交换积分和重叠积分的值 (2/549) jinwenyang 2011-04-29 2011-04-29 17:17:53 by jinwenyang
[Gaussian] [已完结]怎么画 bond-distance及能量的曲线啊，文献上定义为dissociation curve，更像是势能图 (3/1724) mophyworld 2011-04-26 2011-04-29 16:48:26 by nlwxp
[Gaussian] [已完结]怎么计算离解能？    ( 1 2 ) (评阅+1) (13/1495) shenailin 2011-04-28 2011-04-29 11:18:31 by shenailin
[Gaussian] [已完结]计算反应焓变 (0/1331) gldou 2011-04-29 2011-04-29 10:51:26 by gldou
[Gaussian] [已完结]在UNIX环境下计算激发态怎么编辑命令（新手求助） (评阅+1) (金币≥20)(3/55) leigang812 2011-04-28 2011-04-28 20:13:55 by leigang812
[Gaussian] [已完结]高斯view的几个图，大家帮帮我，我是初学高斯,请给出详细的画图步骤。谢谢了 (2/734) yifengyejin 2011-04-28 2011-04-28 18:14:22 by yongma2008
[Gaussian] 发现了Gaussian03个一个bug，Gaussian09已经修复 (0/527) dfjk-123 2011-04-28 2011-04-28 14:13:34 by dfjk-123
[Gaussian] [已完结]有个问题请教大家 (1/569) zh1985 2011-04-28 2011-04-28 14:07:43 by zh1985
[Gaussian] [已完结]高斯优化过程的参数设置 (0/1059) guohui_Hao 2011-04-28 2011-04-28 13:53:50 by guohui_Hao
[Gaussian] [已完结]如何找乙烯双分子层的过渡态 (0/311) jinwenyang 2011-04-28 2011-04-28 13:24:41 by jinwenyang
[Gaussian] [已完结]请教计算固态升华函用Polizer方法里面的几个参数怎么计算获得？ (0/407) 子橙 2011-04-28 2011-04-28 11:26:17 by 子橙
[Gaussian] [已完结]急求高斯优化参数 force 和displacement 设置方法 (评阅+1) (0/495) guohui_Hao 2011-04-28 2011-04-28 08:36:45 by guohui_Hao
[Gaussian] [已完结]Gaussian中怎样固定键角?    ( 1 2 ) (金币≥1)(10/101) konglingqian 2011-04-25 2011-04-27 23:25:24 by zmcommon
[Gaussian] [已完结]找过渡态可以用小基组？ (2/402) agent99 2011-04-26 2011-04-27 21:14:53 by agent99
[Gaussian] [已完结]gaussian的几个参数设置 (4/927) guohui_Hao 2011-04-26 2011-04-27 15:45:28 by xj544
[Gaussian] [已完结]SDD基组求助 (0/687) angelxsw 2011-04-27 2011-04-27 15:30:45 by angelxsw
[Gaussian] [已完结]Guassian求助：TDDFT的L914出错，出现Unable to match L and R vectors in BiOrth (3/1026) xingyexue 2011-04-27 2011-04-27 14:40:37 by gmy1990
[Gaussian] [已完结]高斯求助 (1/237) dxjdmy 2011-04-26 2011-04-27 09:52:55 by xj544
[Gaussian] 大分子的虚频如何消除 (3/515) chunchi77726 2011-04-24 2011-04-27 09:30:08 by mchen10
[Gaussian] 【求助】IRC计算出错 (5/1251) zzti314 2010-12-13 2011-04-27 09:26:25 by mchen10
[Gaussian] 【求助】位置不同，自旋多重度不同？频率出错..... (6/1616) 371131990 2011-04-17 2011-04-27 09:14:18 by 雪狼乖乖
[Gaussian] [已完结]ganssian新手，请教高手。看谁能回答我这个问题    ( 1 2 ) (13/2014) 军拥天下 2011-04-25 2011-04-27 09:02:29 by boylc789
[Gaussian] [已完结]单点能计算 (0/440) lyy880530 2011-04-26 2011-04-26 21:37:30 by lyy880530
[Gaussian] [已完结]如何做MP2? (0/873) liujkbenben 2011-04-26 2011-04-26 20:32:29 by liujkbenben
[Gaussian] [已完结]初学者请教MP2 (2/325) liujkbenben 2011-04-19 2011-04-26 20:28:51 by liujkbenben
[Gaussian] [已完结]非线性的计算方法 (0/171) 365tian 2011-04-26 2011-04-26 18:39:11 by 365tian
[Gaussian] 【求助】CIS 激发态的电子排布问题 (2/402) chuchu6816 2011-03-25 2011-04-26 17:33:31 by lihb734
[Gaussian] [已完结]请教高手，可以帮我看一下这个题吗？ (9/880) 军拥天下 2011-04-20 2011-04-26 15:44:03 by 军拥天下
[Gaussian] 【求助】轨道交换问题 (7/1145) baihui1986 2010-11-16 2011-04-26 14:25:47 by fatpig8832
[Gaussian] [已完结]激发态优化中λ，E,F用哪里的？ (8/1053) wuhan13517 2011-04-24 2011-04-26 10:41:50 by wuhan13517
[Gaussian] [已完结]CASSCF算基态，换大基组，L405报错 (6/1721) daiyulan85 2011-04-25 2011-04-26 10:40:05 by beefly
[Gaussian] [已完结]HF+ZPE不等于sum of electronic and ZPE (0/195) wuqijun1977 2011-04-26 2011-04-26 10:20:25 by wuqijun1977
[Gaussian] [关贴]【求助】G09荧光光谱例子 运行出错 (25/4924) tandz 2011-01-24 2011-04-26 09:55:16 by daiyulan85
[Gaussian] 【求助】用于测试高性能服务器的gaussian算例 (评阅+2) (13/1748) fooo 2011-03-07 2011-04-26 04:00:41 by fooo
[Gaussian] [已完结]ONIOM输出中的extrapolated energy (0/178) huying15 2011-04-25 2011-04-25 21:58:10 by huying15
[Gaussian] TS与RIC优选 (0/326) XYLF 2011-04-25 2011-04-25 20:32:45 by XYLF
[Gaussian] 【求助】赝势优化的问题 (9/1683) zrcrong 2010-06-28 2011-04-25 16:20:20 by boylc789
[Gaussian] 【讨论】【求助】固定键长优化，成功收敛；不固定键长放开全优化不收敛？    ( 1 2 ) (11/1775) xiafuting 2010-10-29 2011-04-25 16:14:29 by boylc789
[Gaussian] 【求助】NMR预测 (1/346) 天下枫叶 2010-08-29 2011-04-25 16:13:36 by heyo_123
[Gaussian] 【求助】Atom List Editor 编辑了保存 但没变化 (1/351) renxingye 2011-03-23 2011-04-25 15:28:01 by renxingye
[Gaussian] [已完结]稳定点的表征（虫侠们,SOS） (1/277) courage2010 2011-04-25 2011-04-25 12:52:39 by 书万里
[Gaussian] [已完结]请问高手如何在gaussian03中如何实现双基组计算（double Zeta basis set ） (2/1032) daoshiliu 2011-04-25 2011-04-25 11:26:42 by jiewei
[Gaussian] 【求助】优化2,3,7,8-TecDD+Cl的过渡态 (金币≥50)(2/45) liuyang092 2010-10-01 2011-04-25 07:28:56 by liuyang092
[Gaussian] [已完结]轨道对称性 (4/507) zml2009 2011-04-24 2011-04-24 21:34:35 by zml2009
[Gaussian] [已完结]G09怎么计算荧光效应和激发态的cis优化···· (9/2358) wuhan13517 2011-04-22 2011-04-24 20:35:43 by wuhan13517
[Gaussian] [已完结]带金属原子计算CUBE (5/829) zzl7337 2011-04-24 2011-04-24 18:52:54 by gmy1990
[Gaussian] [已完结]求助荧光光谱计算 (7/1376) alexander8108 2011-04-20 2011-04-24 16:28:18 by xsm713
[Gaussian] [已完结]Gaussian 高手进~~急 (金币≥100)(6/103) 晓玉儿 2011-04-20 2011-04-24 13:09:54 by 晓玉儿
[Gaussian] 【讨论】关于结合能的比较，有个问题想不明白 (4/969) 倚天舰 2011-04-03 2011-04-24 12:28:56 by 鱼妃
[Gaussian] [已完结]三zeta基组 (3/883) blueybz 2011-04-21 2011-04-24 10:44:18 by jjww0001
[Gaussian] [已完结]OPTIMIZATION STOPPED MAXIMUM ITERATIONS EXCEEDED (2/322) 刘志凌 2011-04-24 2011-04-24 09:51:32 by ghcacj
[Gaussian] [已完结]关于oscillator strength (3/2769) zqtian501 2011-04-23 2011-04-24 09:45:26 by gmy1990
[Gaussian] [已完结]请问关于反应体系的简化，苄基可以简化为什么基团 (1/448) cleaner_1 2011-04-23 2011-04-23 20:35:57 by recoli
[Gaussian] 【求助】TDDFT计算三重态能级，得到的值是负的，而且超过100 eV (5/921) hanchunmia 2011-04-14 2011-04-23 19:21:08 by xsm713
[Gaussian] 【求助】光化学反应过程中的自旋多重度 (13/2091) xieqingsky 2011-04-16 2011-04-23 14:57:06 by sslovepfy
[Gaussian] [已完结]关于自旋多重度计算问题 (3/1592) liujodan 2011-04-22 2011-04-23 13:21:02 by liujodan
[Gaussian] [已完结]计算方法求助 (0/155) tuzi198711 2011-04-23 2011-04-23 07:59:40 by tuzi198711
[Gaussian] 【求助】有机小分子用什么函数优化比较好？ (9/1266) 我的未来bsm 2011-04-13 2011-04-22 22:05:48 by recoli
[Gaussian] [已完结]如何编写输入格式 (2/231) ww1987 2011-04-22 2011-04-22 21:18:14 by heyo_123
[Gaussian] [已完结]为什么过渡态在HF找到了，DFT下就没有了？ (1/318) zhengpc3505 2011-04-22 2011-04-22 20:26:36 by 奔鲨
[Gaussian] 【求助】急救哪！！！ (1/382) onion007 2011-04-10 2011-04-22 17:14:08 by youzhizhe
[Gaussian] [已完结]cube结果文件如何限定结果范围 (3/911) kwit 2011-04-20 2011-04-22 10:41:16 by zhou2009
[Gaussian] [已完结]对HOMO的贡献    ( 1 2 ) (13/1200) yxk8712 2011-04-19 2011-04-22 10:15:19 by yxk8712
[Gaussian] [已完结]计算硫酸亚汞加热均裂成硫酸亚汞自由基反应热力学的一些困惑 (3/1156) 20928140 2011-04-20 2011-04-22 10:08:48 by 奔鲨
[Gaussian] [已完结]关于 t1diag ？ (0/524) wanghui381 2011-04-22 2011-04-22 10:03:03 by wanghui381
[Gaussian] 【求助】怎样消除自旋污染 (9/1902) lixiaona158 2009-07-22 2011-04-22 09:18:24 by mchen10
[Gaussian] [已完结]高斯计算光谱时用的是什么理论 (1/385) meyhf 2011-04-21 2011-04-21 17:18:02 by gmy1990
[Gaussian] [已完结]请大家指点如何做两化合物的相互作用？ (6/1283) liujkbenben 2011-04-19 2011-04-21 13:07:00 by boylc789
[Gaussian] 【讨论】计算3分子体系的相互作用能（1个中性分子+一个阳离子+一个阴离子） (5/1761) 小白如水 2011-03-04 2011-04-21 11:26:47 by lily_mn
[Gaussian] [已完结]求助：用gaussian03 对ammonia dimer 进行势能面扫描！急！！！！！！！！！1 (0/255) fhqwfn123 2011-04-21 2011-04-21 09:07:32 by fhqwfn123
[Gaussian] [已完结]T1过渡态的几何结构优化CASSCF和UHF不同为什么 (1/392) cwdong8309 2011-04-20 2011-04-20 16:37:14 by fatpig8832
[Gaussian] [已完结]求助啊，gaussian高手进 (2/356) sqh929 2011-04-20 2011-04-20 16:26:10 by sqh929
[Gaussian] 【求助】关于势能面扫描，老是出错！！！ (2/1202) suosuosky 2011-03-28 2011-04-20 15:50:11 by xj544
[Gaussian] [已完结]关于高斯计算的问题！ (金币≥1)(2/75) simonfm 2011-04-18 2011-04-20 15:06:09 by dfjk-123
[Gaussian] 【求助】计算G09荧光例子时报错 (13/1749) daiyulan85 2011-04-15 2011-04-20 11:42:26 by daiyulan85
[Gaussian] 【求助】用高斯计算UV (5/1176) yxk8712 2011-04-08 2011-04-20 10:04:49 by yxk8712
[Gaussian] 【求助】如何查看计算结果文件中的自旋污染值 (5/1230) lixiaona158 2011-02-09 2011-04-20 09:37:02 by zml2009
[Gaussian] [已完结]关于基组的问题 (1/242) jinwenyang 2011-04-19 2011-04-19 23:07:13 by beefly
[Gaussian] [已完结]求助 (2/312) dxjdmy 2011-04-19 2011-04-19 17:04:25 by gmy1990
[Gaussian] 【求助】chk文件转fchk文件出错 (4/2170) wuy069 2010-01-20 2011-04-19 17:02:29 by gmy1990
[Gaussian] 【求助】活化能是 过渡态的吉布斯自由能减去反应物的吉布斯自由能吗？ (4/2002) ludeng 2011-04-17 2011-04-19 13:46:31 by ludeng
[Gaussian] [已完结]计算设置 (5/511) lyy880530 2011-04-18 2011-04-19 08:22:39 by lyy880530
[Gaussian] [已完结]Gaussian 09软件 (金币≥10)(2/223) weiling082 2011-04-18 2011-04-18 21:59:08 by weiling082
[Gaussian] 【求助】IRC 的ir文件走反了 (金币≥5)(9/106) renhe998 2011-04-17 2011-04-18 19:21:33 by renhe998
[Gaussian] T1过渡态的几何结构优化CASSCF和UHF比较 (0/333) cwdong8309 2011-04-18 2011-04-18 17:45:47 by cwdong8309
[Gaussian] [已完结]请帮忙看看自定义基组出错在哪里？ (1/507) fooo 2011-04-18 2011-04-18 14:34:12 by fooo
[Gaussian] [已完结]GAUSSIAN软件中基组的选择 (金币≥100)(1/81) 晓玉儿 2011-04-18 2011-04-18 13:23:00 by gmy1990
[Gaussian] 【求助】BSSE of O2运行出错    ( 1 2 ) (17/1512) bjwang 2010-11-24 2011-04-18 13:16:39 by 何清
[Gaussian] [已完结]这个谁会啊？ (8/1015) funk223 2011-04-18 2011-04-18 12:19:23 by funk223
[Gaussian] 【求助】谁能告诉我为什么一算到这就停。。。。。 (5/1133) haweilan_sy 2011-04-16 2011-04-18 09:03:00 by haweilan_sy
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