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[热点] 天津大学招2026.09的博士生，欢迎大家推荐交流（博导是本人） a793625982 2026-02-07 刚刚
[Gaussian] [已完结]甲苯中苯环面外振动的势能扫描    ( 1 2 ) (评阅+45) (14/1452) 枪下游魂 2013-11-29 2013-11-30 04:52:41 by virtualzx
[Gaussian] [已完结]关于结构优化与能级计算 (3/921) C_X_L 2013-11-29 2013-11-29 17:22:54 by 枪下游魂
[Gaussian] [已完结]高斯计算负频如何修改    ( 1 2 ) (10/2128) cczjkd 2013-11-28 2013-11-29 10:51:33 by 枪下游魂
[Gaussian] [已完结]关于高斯计算opt+freq的问题 (3/2814) cczjkd 2013-11-28 2013-11-29 09:38:19 by 枪下游魂
[Gaussian] [已完结][关贴]高斯优化构建的小分子，为什么每次优化后的坐标不完全相同？ (8/3595) Trevor1983 2013-11-28 2013-11-29 09:22:58 by Trevor1983
[Gaussian] [已完结]高斯计算节点的问题 (2/1207) cczjkd 2013-11-28 2013-11-29 09:21:42 by cczjkd
[Gaussian] [已完结]发射光谱 (2/428) lcl19870223 2013-11-28 2013-11-29 09:17:27 by lcl19870223
[Gaussian] [已完结]gauss计算的吉布斯自由能变化数值多大算是正常反应 (1/2315) nkzs52 2013-11-25 2013-11-29 08:48:07 by 何飘同学
[Gaussian] [已完结]就真没人会吗？BSSE和ZPE同时校正问题 (4/846) zhimin1106 2013-09-28 2013-11-28 20:45:44 by beefly
[Gaussian] [已完结][关贴]Gaussian在构型优化时的收敛问题 (0/529) 张100730227 2013-11-22 2013-11-28 18:17:35 by 张100730227
[Gaussian] 电子结合能和形变能具体怎么算 (0/1930) zhulty 2013-11-25 2013-11-28 18:17:07 by zhulty
[Gaussian] [已完结]为什么我在windows下写的混合基组文件，放在linux上计算总是报1301错误呢？ (0/247) yangfan8000 2013-11-27 2013-11-28 18:14:11 by yangfan8000
[Gaussian] 红外预测参数INT (0/179) zhulty 2013-11-27 2013-11-28 18:13:37 by zhulty
[Gaussian] [已完结]高斯计算拉曼光谱错误 (2/931) cczjkd 2013-11-27 2013-11-28 16:28:38 by cczjkd
[Gaussian] DNA片段无法用gaussian计算？ (3/563) adamm 2013-11-15 2013-11-28 16:21:06 by adamm
[Gaussian] 两个He+（氦正离子）之间能成键吗 (6/1319) 绍敏郡主 2013-11-27 2013-11-28 15:58:25 by 清新俊逸
[Gaussian] [已完结]高斯新手计算出错求助    ( 1 2 ) (14/1379) madelineli 2013-11-25 2013-11-28 10:45:02 by madelineli
[Gaussian] [已完结]对于三斜P-1体系如何设置K点？ (3/718) hy56412 2013-11-18 2013-11-28 09:43:19 by hy56412
[Gaussian] [已完结]IRC关键词指令求教 (2/848) 119243775 2013-11-28 2013-11-28 09:24:19 by 119243775
[Gaussian] [已完结]fchk中的某项没看懂，求解惑 (2/323) 836449366 2013-11-27 2013-11-28 09:15:48 by 836449366
[Gaussian] [已完结]拿TDDFT算含溴的物质的紫外光谱，比如多溴联苯醚得需要1944内存？ (2/339) kavey 2013-11-26 2013-11-28 09:10:17 by wzq91
[Gaussian] 【求助】急需！！ Gaussian输出文件读取 (1/422) 314202528 2010-10-12 2013-11-28 06:40:06 by yanglingle
[Gaussian] [已完结]高斯优化后两个碳原子之间的距离成为1.668埃，是不是两者之间肯定不能成键？    ( 1 2 3 ) (20/2197) yegui808095 2013-03-13 2013-11-28 06:18:05 by lishijunzong
[Gaussian] 求助，谁能帮着算一下O2 2+的键长、键能、分子轨道能级图啊？    ( 1 2 ) (19/2556) ghostcpy 2013-11-23 2013-11-27 23:39:32 by 绍敏郡主
[Gaussian] G09W的溶剂模型一旦设置，就无法运算了(link died!) (4/989) jackymiao 2013-11-24 2013-11-27 21:20:23 by jackymiao
[Gaussian] [已完结]原子的计算 (4/552) 156128305 2013-11-25 2013-11-27 18:24:46 by 156128305
[Gaussian] [已完结][关贴]用gaussian view 怎么画这样的分子图？ (1/3410) yaochuang 2013-11-27 2013-11-27 17:30:00 by yaochuang
[Gaussian] [已完结]pbs脚本编写方面的问题 (2/677) mo2jiao 2013-11-26 2013-11-26 21:07:47 by mo2jiao
[Gaussian] gausssian 可以对高分子聚合物的构型进行优化么？ (7/1346) wofjg2008 2013-11-25 2013-11-26 12:29:14 by F-22猛禽
[Gaussian] [已完结][关贴]linux系统下gaussian计算系统自动重启问题 (1/446) sydtyx 2013-11-26 2013-11-26 09:08:45 by tengweiXMC
[Gaussian] gaussian对红外峰的归属 (3/901) zhulty 2013-11-25 2013-11-26 09:08:36 by zhulty
[Gaussian] [已完结]高斯计算荧光入门性问题 (1/417) lzt870614 2013-11-25 2013-11-26 08:23:07 by 枪下游魂
[Gaussian] [已完结]gaussian 煤 (7/1552) 伶仃未了 2011-09-14 2013-11-26 04:26:34 by agent99
[Gaussian] [已完结]金属配合物单点能计算竟然出错，求错误原因及解决方案，先谢过！ (6/1269) 哈哈宝 2013-11-23 2013-11-25 16:20:47 by 哈哈宝
[Gaussian] [已完结]为什么计算出来的凝聚Fukui函数值有的是负的呢? (7/1559) gq0502 2013-11-24 2013-11-25 16:17:09 by gq0502
[Gaussian] [已完结]计算问题 (4/544) dazhuanzhuan 2013-11-24 2013-11-25 14:36:54 by dreamyeye
[Gaussian] [已完结]opt加了cartesian后为何还是Error in internal coordinate system. (4/1441) marson 2013-11-24 2013-11-25 09:23:31 by marson
[Gaussian] [已完结]激发态信息 (3/491) tangjia16888 2013-11-22 2013-11-25 08:55:45 by tangjia16888
[Gaussian] [已完结]溶剂效应2 (5/551) lmingshu 2013-11-20 2013-11-25 08:39:33 by marson
[Gaussian] 请问分子轨道能级图是用origin画吗 (9/2807) 绍敏郡主 2013-10-26 2013-11-24 20:05:35 by 绍敏郡主
[Gaussian] [已完结]Gaussian 09 单点能计算 (2/1599) yoyo103108 2013-11-23 2013-11-24 13:46:27 by marson
[Gaussian] [已完结][关贴]log文件和fchk文件内的能级结果不同，用哪一个呢？ (0/377) F-22猛禽 2013-11-24 2013-11-24 12:59:56 by F-22猛禽
[Gaussian] [已完结]GuassView查看cub文件如何查看相应HOMO、LUMO分子轨道值 (5/1567) gucz_xj 2013-11-21 2013-11-24 11:42:36 by zhou2009
[Gaussian] [已完结]请指点 (0/244) 156128305 2013-11-22 2013-11-24 09:37:10 by 156128305
[Gaussian] [已完结]大家都是怎么处理带电荷的配合物的？ (0/268) 张100730227 2013-11-23 2013-11-24 09:35:03 by 张100730227
[Gaussian] 请教一个老问题：结构优化时的对称性问题 (17/2095) 绍敏郡主 2013-11-21 2013-11-24 01:17:49 by 绍敏郡主
[Gaussian] [已完结]请问计算分子红外图谱什么方法比较精确 (6/719) zhulty 2013-11-22 2013-11-23 18:28:08 by 卡开发发
[Gaussian] [已完结]6-311g（d，p）能用来优化没有氢键的分子吗 (9/1846) F-22猛禽 2013-11-20 2013-11-23 16:38:54 by qchem
[Gaussian] [已完结]gaussian中怎么看moments of inertia (1/422) 123jjf 2013-11-23 2013-11-23 12:40:35 by 枪下游魂
[Gaussian] [已完结]收敛问题，急！ (5/1122) haoguoyu 2013-11-07 2013-11-23 11:27:39 by baohutian
[Gaussian] 大家说说，在Gaussian09你们都喜欢用什么方法/基组    ( 1 2 ) (54/3573) 余东海 2013-11-19 2013-11-23 10:27:30 by changhui1986
[Gaussian] [已完结]gaussian保持对称性优化 (8/2769) xixi1007 2013-04-07 2013-11-23 07:02:33 by zindo
[Gaussian] [已完结]GaussSum 做pdos 图    ( 1 2 ) (12/2366) zhangdaishan 2012-04-07 2013-11-22 19:53:22 by liu_fl
[Gaussian] [已完结]同分异构体的选择 (6/990) wangjiangmin 2013-11-20 2013-11-22 19:17:02 by yypcnbe
[Gaussian] [已完结]有谁知道实验吸收光谱中的cutoff和onset分别是什么？TDDFT结果如何和实验值进行对比？ (1/831) xiaoma541 2013-11-22 2013-11-22 18:47:16 by xiaoma541
[Gaussian] [已完结]gaussview打开后算法变化了？ (5/1078) zhulty 2013-11-22 2013-11-22 18:12:56 by zhulty
[Gaussian] [已完结][关贴]热力学 (0/257) 156128305 2013-11-22 2013-11-22 15:24:36 by 156128305
[Gaussian] [已完结]PbCl2蒸汽分子结构 (4/818) starrywang 2013-11-21 2013-11-22 14:31:04 by starrywang
[Gaussian] [已完结]高斯软件计算homo和lomo能级的问题    ( 1 2 ) (12/7149) honghaibin08 2013-10-18 2013-11-22 10:26:24 by simultaneous
[Gaussian] [已完结]求助高斯计算周期性体系能带 (1/1630) hy56412 2013-11-09 2013-11-22 09:14:16 by 伶仃未了
[Gaussian] 250个非氢原子（C、N、O、S、P、Cl），结构优化（含水溶剂化），需耗时多长时间？ (3/625) sydtyx 2013-11-21 2013-11-22 09:00:01 by marson
[Gaussian] 过渡态计算 (2/489) zhufayan 2013-11-21 2013-11-22 08:52:01 by zhufayan
[Gaussian] [已完结]常见分子极化率的实验值 (0/2396) xinzifish 2013-11-19 2013-11-21 20:27:36 by xinzifish
[Gaussian] [已完结]求解 (0/207) 1014104472 2013-11-21 2013-11-21 19:39:15 by 1014104472
[Gaussian] [已完结]求助关于IRC (2/278) 1075460936 2013-11-21 2013-11-21 15:58:27 by lkui486
[Gaussian] [已完结]dispersion在弱相互作用中所占的比重    ( 1 2 ) (13/1277) dongch04 2013-11-18 2013-11-21 15:49:39 by yongma2008
[Gaussian] [已完结]G09中计算N,N二甲基乙酰胺的溶剂效应，如何输入关键词 (7/1163) yangyan19890 2013-11-20 2013-11-21 15:03:07 by yangyan19890
[Gaussian] [已完结]求大神指导IPCM计算时怎么设定介电常数？溶剂是列表中没有的，如Eps=3.00 (4/1332) 350161129 2013-11-18 2013-11-21 09:38:36 by marson
[Gaussian] 低温0K时的计算命令输入 (2/398) marson 2013-11-20 2013-11-21 09:18:32 by marson
[Gaussian] [已完结]GuassView查看分子轨道 (3/1199) 落花飞雪 2013-11-20 2013-11-21 06:50:23 by 枪下游魂
[Gaussian] Pd/C催化剂中Pd和C是怎么结合在一起的 (2/677) yy9690 2013-11-20 2013-11-20 18:26:02 by EXO-chemical
[Gaussian] [已完结]如何看激发态的输出结果？ (3/796) zkz124535 2013-11-16 2013-11-20 17:36:13 by changhui1986
[Gaussian] 【求助】比较激发态和基态的能量和几何构型时 (15/2550) tiechong 2011-01-26 2013-11-20 14:41:06 by changhui1986
[Gaussian] [已完结]初学TD-DFT计算一直出错，求解 (8/2833) 学员PzX7SI 2013-10-29 2013-11-20 09:27:37 by 中科院苦行僧
[Gaussian] [已完结]高斯中运用m05-2x泛函计算时出错，不知道是什么原因？求指教 (7/1181) youyno 2013-11-18 2013-11-19 18:41:10 by sobereva
[Gaussian] 优化C60时出错，不知道什么原因？ (7/1030) 戴世杰 2013-11-15 2013-11-19 14:40:46 by marson
[Gaussian] [已完结][关贴]请求各位老师同学指点迷津：Gaussian使用MP2、6-311G（d、p）出现错误。 (9/1504) 张100730227 2013-11-18 2013-11-19 12:06:10 by 张100730227
[Gaussian] 请教在国外读书买的gaussian，回国的版权问题。 (7/1431) xiaomahao 2013-11-18 2013-11-19 09:08:05 by xiaomahao
[Gaussian] [已完结]请问gaussian09 里怎么计算分子的轨道系数？ (4/2508) ijkl2222 2013-11-18 2013-11-19 08:58:42 by 何飘同学
[Gaussian] [已完结]氧化硅量子化学分子动力学仿真 (1/460) 钓鱼大神 2012-11-21 2013-11-19 07:52:50 by Ashley111
[Gaussian] 【求助】优化卟啉的Cu或Fe配合物总是收敛失败    ( 1 2 3 ) (23/2682) proton00 2011-02-17 2013-11-18 19:46:29 by wwjm0571
[Gaussian] 团簇的稳定性到底是用结合能，二阶稳定化能还是吉布斯自由能来衡量 (8/1843) alix 2012-05-10 2013-11-18 18:44:11 by 奈落之夜
[Gaussian] [已完结]活化能,能垒的定义与理解!以及他们的联系和区别!! (1/11048) 何飘同学 2013-11-18 2013-11-18 10:50:15 by 枪下游魂
[Gaussian] [已完结]求助 Br atom 10 may be hypervalent but has no d functions (2/1166) zhe852456 2013-11-17 2013-11-17 17:43:48 by zhe852456
[Gaussian] [已完结]Gaussian 09w,为什么提交任务就出错? (9/2339) lblwsj 2013-11-15 2013-11-17 17:36:40 by czyzsu
[Gaussian] [已完结]新手，求助 (5/642) 浅曳伊言 2013-11-15 2013-11-17 17:15:10 by sobereva
[Gaussian] [已完结]请教这个图里的编号是怎么弄的？ (7/1044) 1014104472 2013-11-16 2013-11-17 09:07:53 by 1014104472
[Gaussian] 【求助】分辨激发态和基态    ( 1 2 ) (10/2281) tiechong 2010-08-19 2013-11-17 05:06:44 by qdykswang
[Gaussian] [已完结]将nbo5.g编译到GAUSSIAN03中遇到的问题 (1/377) forestwolf9291 2013-11-16 2013-11-16 19:33:10 by molucule
[Gaussian] 【求助】怎样固定某个分子（不优化）优化其它分子 ？ (8/972) oyljw 2010-10-25 2013-11-16 16:40:33 by 29050801
[Gaussian] 请问关于开壳层的计算 (3/757) 绍敏郡主 2013-11-14 2013-11-16 13:26:29 by 绍敏郡主
[Gaussian] [已完结]高斯中固定部分原子的内坐标进行优化 (1/2634) shasha87 2013-09-09 2013-11-16 06:12:28 by 29050801
[Gaussian] [已完结]IRC端点结构优化 (0/337) ptyaoyao 2013-11-14 2013-11-15 23:12:15 by ptyaoyao
[Gaussian] [已完结]溶剂化效应出现gaussian 9999错误 (7/2022) gq0502 2013-11-13 2013-11-15 22:17:14 by 爱直至成殇
[Gaussian] [已完结]做振动分析的时候死在L502?? (7/725) sujialing 2013-10-23 2013-11-15 20:28:09 by sujialing
[Gaussian] 这个寻找过渡态的输入文件无法运行？ (0/237) 戴世杰 2013-11-15 2013-11-15 19:12:37 by 戴世杰
[Gaussian] [已完结]Gd的羧酸络合物的构型到底是怎么样子的？ (1/426) alkylbenzene 2013-08-04 2013-11-15 18:33:15 by qdykswang
[Gaussian] 高斯ONIOM优化不收敛，用Opt=gdiis总是l103.exe 错误，求指点 (4/2456) ykwuya 2013-10-16 2013-11-15 14:30:18 by marson
[Gaussian] [已完结]关于极化率单位的换算 (1/5266) cug_zhang 2013-11-15 2013-11-15 10:50:43 by beefly
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