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[热点] 264求调剂 巴拉巴拉根556 2026-03-01 刚刚
[Gaussian] [已完结]mpwb1k和mpw1k怎么运行不起来呢？ (1/838) shc123456 2011-11-24 2011-11-24 20:33:12 by gazelle0214
[Gaussian] [已完结]ESP怎么计算呀？ (0/1788) shc123456 2011-11-19 2011-11-24 16:10:16 by shc123456
[Gaussian] 询问激发态优化 (6/1093) chemistryxrw 2011-07-09 2011-11-24 15:54:47 by 113865787
[Gaussian] [已完结]delete (VIP≥65535)(8/95) xiaopengs 2011-11-22 2011-11-24 13:05:19 by xiaopengs
[Gaussian] [已完结][关贴]激发态优化---能量震荡---9999错误 (1/503) 心经09 2011-09-06 2011-11-24 11:25:21 by 113865787
[Gaussian] [已完结]用两种方法水平分别优化和计算赝势的问题 (5/1013) ldzh0531 2011-11-23 2011-11-24 11:14:47 by Jasminer
[Gaussian] [已完结]gaussian 请求翻译 (1/304) chuchu6816 2011-11-24 2011-11-24 10:27:24 by xiongb123456
[Gaussian] 过来看看吧 (10/748) chiweijie 2011-11-21 2011-11-24 09:00:42 by tudoudigua
[Gaussian] [已完结]优化后苯环多了两个双键，怎么回事 (6/2245) muxiachuixue 2011-11-22 2011-11-24 00:03:28 by muxiachuixue
[Gaussian] [已完结]审稿回复求助 (2/358) huixia2010 2011-11-23 2011-11-23 22:56:47 by beefly
[Gaussian] [已完结]g09中的wb97的开壳层是否是用uwb97xd形式表达？ (1/704) ludeng8710 2011-11-23 2011-11-23 22:53:20 by hlma_ustc
[Gaussian] [已完结]如何人为添加基函数？？？ (0/212) pickle116 2011-11-23 2011-11-23 19:32:10 by pickle116
[Gaussian] [已完结]势能面扫描出现错误，求帮助 (3/1250) gebitingqin 2011-11-14 2011-11-23 15:45:28 by gebitingqin
[Gaussian] [已完结]用TS寻找过渡态的角度旋转 (2/503) shc123456 2011-11-22 2011-11-22 21:19:24 by shc123456
[Gaussian] 【求助】b3lyp和bp8 (3/628) yan824 2011-01-28 2011-11-22 18:24:51 by yan824
[Gaussian] [已完结]求教TD-DFT模拟电子吸收光谱的问题 (3/1412) 风雪江山乱 2011-11-22 2011-11-22 17:04:51 by hlma_ustc
[Gaussian] [已完结]计算电子结构 (1/307) muxiachuixue 2011-11-22 2011-11-22 14:43:24 by muxiachuixue
[Gaussian] [已完结]我的输入文件 一开始就出现错误 怎么办呢、。。。。。 (6/1226) wynli 2011-11-21 2011-11-22 09:39:43 by wynli
[Gaussian] gaussian计算激发态是能曲线CIS和TDDFT方法区别？ (1/981) ilxmc 2011-11-19 2011-11-21 21:49:06 by 飘逸110
[Gaussian] 求助 磷光铱配合物中的磷光量子效率评估 (1/450) fegnzaixie 2011-11-04 2011-11-21 20:10:41 by chemlh
[Gaussian] [已完结]用gaussian跑完过渡态，得到的IRC图像第一个点和过渡态的能量相等，而且找了5个过渡态 (1/467) ilovesjb2000 2011-10-21 2011-11-21 16:49:16 by emmaxue
[Gaussian] 【求助】高斯计算出错了 (9/2035) zhaohuxian 2008-04-23 2011-11-21 15:03:07 by sakuralin
[Gaussian] [已完结]redhat linux下Gaussian安装问题--无法更改bashrc    ( 1 2 ) (14/1930) jianqin 2011-07-11 2011-11-21 15:00:42 by byin
[Gaussian] [已完结]分子对称性的选择问题 (4/1644) zhugezilong 2011-11-18 2011-11-21 13:49:37 by zhugezilong
[Gaussian] 【求助】log文件和fchk文件不一致 (4/1254) dreamyeye 2010-06-22 2011-11-21 10:05:42 by chenjiake
[Gaussian] [已完结]gaussian求激发能的问题？？    ( 1 2 3 ) (22/1774) ilxmc 2011-11-17 2011-11-21 09:32:49 by ilxmc
[Gaussian] [已完结]求高手帮忙解释一下是什么错误 (3/1113) jwell 2011-11-20 2011-11-21 08:59:50 by jwell
[Gaussian] [已完结]DFT是如何计算溶液的介电常数啊~~或者至少是偶极矩 (1/1181) plafalines 2011-11-16 2011-11-20 15:47:54 by zi_cathy
[Gaussian] [已完结]一个GAUSSIAN简单问题，但我太鹾求助    ( 1 2 ) (11/1871) usoado 2011-11-15 2011-11-20 11:48:08 by abdoman
[Gaussian] [已完结]关于restart，geom=check，guess=read命令使用的问题 (8/5160) alick_cxj 2011-11-17 2011-11-20 09:35:25 by alick_cxj
[Gaussian] [已完结]CCSD怎样计算 (1/763) hxtlc 2011-11-19 2011-11-19 17:54:06 by thegrimreaper
[Gaussian] [已完结]重叠布居数 (7/1519) wyhzj1987 2011-11-17 2011-11-19 11:34:38 by wyhzj1987
[Gaussian] [已完结]ONIOM(HF/3-21G:UFF)优化报错 (0/729) thanks523 2011-11-10 2011-11-19 10:32:30 by thanks523
[Gaussian] [已完结][关贴]关于stable测试 (0/304) luyating2005 2011-11-10 2011-11-19 10:31:57 by luyating2005
[Gaussian] [已完结]关于吸收光谱不收敛的问题 (0/337) graceguoying 2011-11-08 2011-11-19 10:31:30 by graceguoying
[Gaussian] [已完结]gaussian能量扫描遇到的问题 (0/224) liuliuji 2011-11-16 2011-11-19 10:31:06 by liuliuji
[Gaussian] [已完结]gaussian求激发能的问题？？ (0/262) ilxmc 2011-11-17 2011-11-19 10:30:13 by ilxmc
[Gaussian] [已完结]如何设置离子 (0/1125) nwx_ky 2011-11-16 2011-11-19 10:28:56 by nwx_ky
[Gaussian] [已完结]TD问题，求帮助！ (0/178) tudoudigua 2011-11-19 2011-11-19 10:19:15 by tudoudigua
[Gaussian] [已完结]Gaussian在计算化学中的应用 (1/527) 南夕林 2011-11-18 2011-11-19 10:19:15 by zhou2009
[Gaussian] [已完结]离子液体优化问题 (2/662) ww1987 2011-08-14 2011-11-19 03:52:37 by chenjiake
[Gaussian] [已完结]谁能教我算一个简单离子液体的偶极矩？ (0/335) chenjiake 2011-11-19 2011-11-19 02:11:31 by chenjiake
[Gaussian] [已完结]DFT理论方法的选择及修改 (3/1915) ldzh0531 2011-11-17 2011-11-18 15:52:42 by 小红豆
[Gaussian] [已完结]GAUSSIAN算频率出错，各位指点一下，谢谢了 (6/1278) 六块石头 2011-11-06 2011-11-18 11:23:56 by alick_cxj
[Gaussian] [已完结]求助各位科研高手，DZP基组输入时怎么写啊 (2/482) huosuhong 2011-11-04 2011-11-17 22:32:15 by gkf高
[Gaussian] [已完结]RB3LYP和B3LYP有何区别    ( 1 2 ) (11/4247) dami251 2011-10-31 2011-11-17 19:00:52 by dami251
[Gaussian] [已完结]金属配合物的输入文件应该怎么写 (2/268) wynli 2011-11-17 2011-11-17 18:35:26 by wynli
[Gaussian] [已完结]关于高斯激发能计算的一个基本问题，菜鸟求助 (2/492) hongjianga 2011-11-17 2011-11-17 16:49:27 by ilxmc
[Gaussian] [已完结]扩散控制的反应，研究本征动力学有什么意义？ (3/1408) 虫尾巴 2011-11-11 2011-11-17 14:22:29 by zt_chem
[Gaussian] [已完结]求助：吡啶基团上N原子电负性的表征 (2/556) xiaogang06 2011-11-17 2011-11-17 11:36:58 by xubaiyuan
[Gaussian] [已完结]我用gaussian计算irc之后，用gaussview查看了计算之后的过渡态图形 (2/1439) a-b-c 2011-06-21 2011-11-17 10:20:43 by emmaxue
[Gaussian] [已完结]计算时构型转变，求解决方法 (1/357) LinaInverse 2011-11-17 2011-11-17 10:16:56 by fatpig8832
[Gaussian] [已完结]Gaussian优化时固定键长的问题 (4/1455) liuliuji 2011-11-14 2011-11-17 08:45:56 by liuliuji
[Gaussian] [已完结]TS没有收敛 (2/238) ryxiao 2011-11-14 2011-11-17 03:53:48 by ryxiao
[Gaussian] [已完结]请教双基离子zwitterion的优化方法 (2/390) 独唱团 2011-11-16 2011-11-16 19:54:23 by momo320
[Gaussian] [已完结]求比B3LYP计算能量好的方法 (8/1601) hxtlc 2011-11-16 2011-11-16 19:49:44 by momo320
[Gaussian] [已完结]求助：金属茂类化合物的输入文件 (1/214) xiaogang06 2011-11-09 2011-11-16 17:38:47 by 雨晨田木
[Gaussian] [已完结]101报错 (1/491) 幽田双净 2011-11-16 2011-11-16 16:20:09 by hlma_ustc
[Gaussian] [已完结]大家来帮忙看看，这样的图是用什么软件画的？ (2/397) syntheovo 2011-11-11 2011-11-16 15:41:19 by yjcmwgk
[Gaussian] [已完结]优化最后没有结构 是为什么呢    ( 1 2 ) (11/799) wynli 2011-11-16 2011-11-16 15:17:12 by xiongb123456
[Gaussian] [已完结]优化 错误202 (2/361) wynli 2011-11-15 2011-11-16 15:04:15 by wynli
[Gaussian] [已完结]怎样给Pd加弥散函数，我用的是Lanl2dz基组，参数怎样设置呢？ (1/1384) wenxianliu 2011-11-09 2011-11-16 12:49:42 by zhficcas
[Gaussian] [已完结][关贴]求助：关于过渡态虚频的问题。急，急，急 (2/561) jin151 2011-11-16 2011-11-16 12:19:51 by nilanle
[Gaussian] [已完结]有谁用过DZP这个基组 我用G03一开始就错 (8/1356) wynli 2011-11-15 2011-11-16 10:14:37 by wynli
[Gaussian] 如何分析Gaussian结果中的电子相关性作用 (4/839) 1319966104 2011-11-14 2011-11-16 10:07:40 by Miracle922
[Gaussian] [已完结]怎么用gaussian计算跃迁偶极矩？ (3/1903) ilxmc 2011-11-14 2011-11-15 19:24:35 by ilxmc
[Gaussian] [已完结]求助T1 Diag 的问题 (1/596) xtc5422 2011-11-13 2011-11-15 15:23:56 by kuangnepik
[Gaussian] [已完结]赝势基组的问题 (0/808) wyhzj1987 2011-11-10 2011-11-15 14:45:38 by wyhzj1987
[Gaussian] [已完结]谁能推荐一篇b3lyp相对mp2高估结合能的文章 (0/301) liuzhengjun0427 2011-11-15 2011-11-15 14:42:37 by liuzhengjun0427
[Gaussian] [已完结]求教AMSOLRATE 和MN-GSM的使用 (0/327) shc123456 2011-11-15 2011-11-15 14:42:09 by shc123456
[Gaussian] [已完结]Z-坐标 变量定量设置问题 (0/215) slay3 2011-10-21 2011-11-15 14:40:31 by slay3
[Gaussian] [已完结]请问 能否在溶剂中只算过渡态单点能的情况下 把虚频消掉？    ( 1 2 ) (12/1992) ludeng8710 2011-11-13 2011-11-15 10:46:44 by ludeng8710
[Gaussian] [已完结]求关于NBO analysis 的综述文章 (6/871) kekemi_1127 2011-11-10 2011-11-15 00:19:10 by kexueshi
[Gaussian] 恳请各位达人指教----关于DFT和MP2的结果差异 (2/858) ABDFIII 2011-11-14 2011-11-14 18:00:51 by ABDFIII
[Gaussian] [已完结]怎么用gaussian计算偶极矩？ (1/1651) ilxmc 2011-11-14 2011-11-14 15:06:35 by xiaowandouer
[Gaussian] [已完结]高斯考虑溶剂效应后优化出错 (8/4980) alick_cxj 2011-11-07 2011-11-14 10:21:19 by alick_cxj
[Gaussian] 弱弱的问一下，原子固定后产生虚频是必然的吗？怎么消啊？    ( 1 2 ) (10/1184) 604179362 2011-11-01 2011-11-14 09:08:06 by 604179362
[Gaussian] 高斯计算死掉了，不知道怎么回事，请高人看看指点迷津啊！ (1/892) kekexili 2011-11-12 2011-11-13 11:04:44 by 飘逸110
[Gaussian] 含有赝势的电子密度如何计算？ (6/1602) Duncunqu 2011-11-09 2011-11-12 22:30:19 by sobereva
[Gaussian] 高斯计算中输入文件错误是怎么回事？ (4/1775) kekexili 2011-11-12 2011-11-12 13:44:51 by kekexili
[Gaussian] [已完结]酸碱环境中的量化计算请教 (1/625) yangxichun 2011-11-11 2011-11-12 10:10:28 by linzhongaiguo
[Gaussian] [已完结]有关单分子优化结构的结果文件问题。。。 (1/420) totoymy 2011-08-22 2011-11-11 21:26:51 by yhaih52
[Gaussian] [已完结]求助，计算单点算的方法基组 (3/1126) 15064003012 2011-10-24 2011-11-10 17:26:44 by dreamyeye
[Gaussian] 如何计算水相中的二元反应速率常数？ (0/237) shc123456 2011-11-10 2011-11-10 14:45:00 by shc123456
[Gaussian] [已完结]在linux中的高斯计算出现segmentation fault错误怎么办？ (2/863) voleyes 2011-11-08 2011-11-10 11:51:40 by voleyes
[Gaussian] [已完结]PES scan 出现了l103错误怎么办？谢谢 (1/1541) suosuosky 2011-11-07 2011-11-10 09:59:38 by emmaxue
[Gaussian] [已完结]帮忙找一篇文献，谢谢，很急！！！！ (0/188) jqdml 2011-11-10 2011-11-10 09:46:35 by jqdml
[Gaussian] [已完结]关于TS的虚频    ( 1 2 ) (11/1886) ryxiao 2011-11-06 2011-11-10 08:48:06 by manson1998
[Gaussian] [已完结]gaussian计算无缘无故终止 (9/1446) gaoyp0114 2011-10-29 2011-11-10 08:43:46 by manson1998
[Gaussian] [已完结]帮忙计算3个分子的HOMO，LUMO能级 (0/334) yaoc711 2011-11-09 2011-11-09 23:13:27 by yaoc711
[Gaussian] [已完结]有关量化计算中稀有气体He Ne Ar Kr Xe的赝势基组函数 (3/1368) knesy 2011-11-08 2011-11-09 22:35:34 by beefly
[Gaussian] 交流： 用Gaussian View导出图片时候能设置一下分辨率吗？ (9/3077) oyljw 2011-10-28 2011-11-09 22:17:50 by oyljw
[Gaussian] 请教下高手该图如何做出 (4/1068) Duncunqu 2011-11-09 2011-11-09 14:58:08 by Duncunqu
[Gaussian] [已完结]out文件收敛问题 (6/777) ldzh0531 2011-10-28 2011-11-09 10:50:10 by 思雨G十年
[Gaussian] [已完结]关于BHHLYP这个泛函 (3/872) yxk8712 2011-11-08 2011-11-09 09:05:48 by xulisonghai
[Gaussian] [已完结]相同计算方法分别用限制和非限制波函得到的Wiberg键级结果哪个更合理？ (5/1460) jdztcxy 2011-06-14 2011-11-08 23:49:36 by beefly
[Gaussian] [已完结]binding energy 应该怎么算的 (6/2070) wynli 2011-10-19 2011-11-08 15:17:02 by wynli
[Gaussian] [已完结]关于基组问题 (2/283) lee-town 2011-11-07 2011-11-08 11:31:43 by lee-town
[Gaussian] [已完结]金属卟啉自选多重度如何计算？    ( 1 2 ) (10/1766) G03W 2011-11-02 2011-11-08 10:08:21 by dimaxson
[Gaussian] [已完结]优化配合物出错    ( 1 2 ) (10/1483) luyating2005 2011-11-07 2011-11-07 23:00:17 by 杨思宇
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