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[热点] 常年博士招收(双一流，工科) tammmmm 2026-01-15 刚刚
[Gaussian] [求助]弥散函数 (2/201) songp295 2008-08-27 2008-09-01 09:39:30 by songp295
[Gaussian] 【求助】在使用G3MP2方法计算能量时出错 (4/420) majun04 2008-08-30 2008-09-01 08:22:59 by majun04
[Gaussian] 【求助】 询问一个虚频问题 (2/178) yuhuobuku 2008-08-31 2008-08-31 17:45:11 by sandf
[Gaussian] IRC出现的问题 (1/132) saintwen 2008-08-30 2008-08-31 09:06:42 by xiaowandouer
[Gaussian] 【求助】Gaussian出的问题 3 (5/336) gylai_ustc 2008-08-30 2008-08-30 09:38:42 by gylai_ustc
[Gaussian] gaussian 外加磁场大小和方向如何写输入 (0/187) refine6 2008-08-29 2008-08-29 23:45:46 by refine6
[Gaussian] [求助]请问怎么设置溶液中离子的价态，比如Fe（III）和Fe（II） (4/367) abcdef5237027 2008-08-28 2008-08-29 23:45:24 by beefly
[Gaussian] 【求助】有关高斯的溶剂化计算模型的选择 (1/371) ppshanshanqiu 2008-08-28 2008-08-28 11:12:22 by majun04
[Gaussian] [求助]gview for linux的安装问题 (6/616) xiaxue_121 2008-07-10 2008-08-28 09:00:56 by abbott
[Gaussian] [求助]高斯在linux下的安装问题    ( 1 2 3 ) 6 (22/1829) xiaxue_121 2008-05-31 2008-08-28 08:55:48 by abbott
[Gaussian] 【求助】配分函数问题 (4/380) achuner 2008-08-26 2008-08-28 08:32:43 by achuner
[Gaussian] ［求助］如何用ＣＡＣhe system in the MOPAC来计算frontierelectron densities (1/114) laiyangmeng 2008-08-27 2008-08-28 00:44:59 by alwens
[Gaussian] 求助计算过度态 1 (评阅-2) (7/974) liuyanzhu_79 2007-11-10 2008-08-27 22:23:35 by 農貓
[Gaussian] [求助]请问如何查看分子中，某个键的键能啊 (2/214) blackwind 2008-08-26 2008-08-27 14:56:16 by blackwind
[Gaussian] [求助】 怎样用DFT 计算二阶非线性极化率？ (1/304) lixiaona158 2008-08-27 2008-08-27 14:36:32 by lixiaona158
[Gaussian] 【求助】能否用gaussian计算物质在溶液中的标准吉布斯自由能？ (2/232) majun04 2008-08-19 2008-08-27 08:42:34 by majun04
[Gaussian] [求助]过渡态寻找过程中构型做了多次调整，虚频总是－87左右，要崩溃了，怎么办啊! (2/240) doublefeng 2008-08-25 2008-08-26 15:49:25 by tsihu
[Gaussian] 【求助】hyperPolar 计算 (0/67) kylin78 2008-08-26 2008-08-26 10:41:16 by kylin78
[Gaussian] 求助：溶剂效应问题 (0/202) sxllgaoli898 2008-08-25 2008-08-25 19:29:57 by sxllgaoli898
[Gaussian] [求助]Swizard这个软件怎么用阿？ 5 (2/270) 淡如水 2008-08-22 2008-08-25 18:41:19 by tsihu
[Gaussian] 【求助】怎样消虚频 (2/273) gongweiai 2008-08-25 2008-08-25 17:20:28 by gongweiai
[Gaussian] 【求助】Error termination in NtrErr (9/856) ducer001 2008-02-01 2008-08-25 16:11:04 by majun04
[Gaussian] 【求助】做IRC出错，求解！ (4/437) heavengatester 2008-08-10 2008-08-25 11:58:54 by yuanqh_2006
分子显示，分析，建模软件介绍与链接 (3/311) lei0736 2008-08-23 2008-08-25 10:54:17 by panda_wendao
[Gaussian] 【求助】组合算法中CBS-4M的用法是什么？有什么限制条件没有？ (0/186) majun04 2008-08-23 2008-08-23 15:08:47 by majun04
【求助】运行计算程序时，系统提示“该内存不能为written”怎么回事呀？（赠10金币） (4/388) truewz 2008-05-12 2008-08-22 21:02:22 by payne
[Gaussian] 求助:关于自然电子组态NEC,向老师请教! 3 (1/103) basanwuyu 2008-08-22 2008-08-22 20:42:04 by jghe
dl_poly运行出错 (评阅-2) (2/188) wanghaitang 2008-03-10 2008-08-22 16:03:41 by chenyx329
[Gaussian] [求助]请问怎么计算芳香性的相对大小阿？ (2/203) 紫凝箫 2008-08-22 2008-08-22 11:58:13 by 紫凝箫
[Gaussian] 【求助】gaussian用组合算法计算结果出错（急，在线等） (2/180) majun04 2008-08-22 2008-08-22 11:20:47 by majun04
[Gaussian] 【求助】请教高斯ＬＩＮＩＸ的安装流程 2 (4/439) loser2007 2008-08-15 2008-08-22 00:58:29 by chshengyao
[Gaussian] 【求助】请教Gaussian03适用元素范围 (2/236) hgwlg 2008-08-21 2008-08-21 22:42:28 by beefly
[Gaussian] [求助]相对论有效势的输入格式 1 (0/142) zyan988 2008-08-21 2008-08-21 17:30:05 by zyan988
[Gaussian] 求助 (评阅-2) (1/96) pingzi5778 2008-08-16 2008-08-21 12:18:18 by oldpig
[Gaussian] 【求助】如何解决Gaussian的版权问题 (2/359) hgwlg 2008-08-19 2008-08-20 09:03:12 by 虚谦
[Gaussian] 【求助】G03双核并行出现问题 1 (4/321) loser2007 2008-08-16 2008-08-19 22:55:53 by loser2007
【求助】RDF曲线问题 7 (3/587) gamma337 2008-08-02 2008-08-19 14:17:24 by lei0736
【求助】请教拟合势参数 (1/179) chenyx329 2008-08-18 2008-08-19 14:12:15 by lei0736
【求助】请问用什么软件能够计算两个分子之间的结合力？ (0/167) lifei_dut 2008-08-19 2008-08-19 13:25:39 by lifei_dut
[Gaussian] 求助分子模拟问题！ (评阅-2) (2/146) xujix 2008-08-16 2008-08-18 20:21:30 by xujix
[Gaussian] [讨论] 有关激发态优化 三重态结构优化 (0/219) llm8121 2008-08-17 2008-08-17 16:15:02 by llm8121
[Gaussian] 【求助】优化过渡态几何构型 (4/377) xiaoboy185 2008-08-06 2008-08-17 15:13:37 by xiaoboy185
[Gaussian] 求助 (评阅-2) (2/142) pingzi5778 2008-08-16 2008-08-17 10:32:41 by pingzi5778
[Gaussian] 【求助】有如下晶体数据，如何得到结构图？ 10 (7/670) lxiaoq 2008-08-04 2008-08-16 16:11:04 by lxiaoq
[求助]有关如何构建晶体模型？ (0/129) 友风 2008-08-16 2008-08-16 16:03:48 by 友风
[其他] 【求助】分子模拟时是否还需要优化？ (4/314) ems 2008-08-15 2008-08-16 15:57:36 by 友风
[求助]如何建立.xyz文件 (3/566) ddang100 2008-08-16 2008-08-16 13:22:04 by beefly
[Gaussian] 【求助】关于自然电子组态NEC,向老师请教! (1/98) basanwuyu 2008-08-15 2008-08-16 10:52:25 by basanwuyu
[Gaussian] 自洽场（scf）计算收敛问题及解决    ( 1 2 ) (评阅+4) (15/2126) 604gq 2008-05-21 2008-08-15 20:37:28 by basanwuyu
[求助］PCA分析 (0/183) cloudsea163 2008-08-15 2008-08-15 20:32:37 by cloudsea163
【求助】chemkin软件 (0/162) htt1985 2008-08-15 2008-08-15 11:19:01 by htt1985
[Gaussian] 【求助】激发态优化:三重态和单重态 (4/1266) llm8121 2008-08-14 2008-08-15 10:54:42 by llm8121
amber tools 1.2 (0/131) gromacs 2008-08-15 2008-08-15 05:54:41 by gromacs
[Gaussian] 【求助】过渡态计算出错 (2/212) shirongwei 2008-08-14 2008-08-14 16:04:31 by shirongwei
[Gaussian] [求助]L302出错，内存问题吗？ (0/196) mengsk 2008-08-14 2008-08-14 15:59:23 by mengsk
[Gaussian] 【求助】优化最后一步得到的能量与用相同方法,基组计算的单点能为什么不同啊 (1/184) loser2007 2008-08-13 2008-08-14 15:45:37 by hairan
润色你的论文 (评阅+4) (4/359) junliangh 2008-08-12 2008-08-14 06:22:00 by tjegg
[Gaussian] 求一篇用DFT计算Cu2+吸收光谱的文献或提供相应计算方法 10 (0/110) 木头harry 2008-08-13 2008-08-13 13:31:57 by 木头harry
[求助]巯基的化学性质 (3/894) gwdavid 2008-08-11 2008-08-13 11:14:21 by gwdavid
[Gaussian] 【求助】你也有可能头痛的三个问题,讨论 5 (2/256) erylingjet 2008-08-12 2008-08-13 10:18:52 by chunchun335
求助:气相爆轰的分子动力学模拟用哪个软件最好呢? 3 (金币≥1)(1/86) htt1985 2008-08-07 2008-08-12 17:22:15 by wobuzhidao1
[求助]程序问题 (2/120) ddang100 2008-08-12 2008-08-12 16:06:23 by ddang100
[Gaussian] 【求助】高斯计算出错 2 (4/405) joy412 2008-08-10 2008-08-12 10:15:39 by joy412
求助：气相爆轰反应的分子动力学模拟用什么软件最好？ (金币≥3)(0/61) htt1985 2008-08-12 2008-08-12 09:27:23 by htt1985
[Gaussian] 求助一篇单电子开壳层计算吸收或发射光谱的文章 5 (0/165) 木头harry 2008-08-11 2008-08-11 22:40:46 by 木头harry
[Gaussian] [求助]请问PBEPBE与PBE1PBE两个关键字有什么区别吗？ (1/270) mengsk 2008-08-11 2008-08-11 18:56:35 by suntao1982
[Gaussian] 求助：激发态结构的计算 (金币≥5)(0/93) liubohai2007 2008-08-11 2008-08-11 15:21:07 by liubohai2007
[Gaussian] 【求助】G03计算分子的键级问题 (2/191) qianbh 2008-08-11 2008-08-11 12:18:46 by erylingjet
[Gaussian] [求助]高斯运行出错:input error (3/317) lcl211 2008-05-31 2008-08-11 11:19:03 by lonboy
[Gaussian] 怎么在GVIEW中看分子自由基中孤对电子与未配对电子是否在同一平面上 (1/145) suosuo66 2008-08-05 2008-08-11 11:17:05 by lonboy
[Gaussian] 【讨论】IRC遇到的问题 (2/166) flyinsky878 2008-08-09 2008-08-11 11:13:19 by lonboy
[Gaussian] 【求助】计算频率中出现的问题 (5/439) 小凤儿 2008-08-04 2008-08-11 11:10:44 by lonboy
[Gaussian] 【求助】弱问B3PW91和BPW91的区别 (4/1166) yzhhlq_1983 2008-07-31 2008-08-10 18:23:35 by ntrip
【求助】哪些软件能把分子对中的相互作用很好的显示出来？    ( 1 2 ) (15/914) genedemon773 2008-08-01 2008-08-10 15:49:55 by genedemon773
苯和菲分子的相关数据 (4/328) 么辣子 2008-08-06 2008-08-06 21:37:10 by 么辣子
[Gaussian] 求助：DFT计算O2的EA与实验差别甚大 (6/503) yuanqh_2006 2008-08-05 2008-08-06 13:40:30 by yuanqh_2006
[Gaussian] 【求助】G03计算氢键体系BSSE校正的问题 (1/267) armadillo 2008-08-05 2008-08-06 11:48:36 by tutu2000
[Gaussian] [讨论]如何使用直角坐标固定某些原子？ (1/158) mengsk 2008-08-05 2008-08-06 09:31:09 by mengsk
[Gaussian] 求助:激发态偶极矩如何计算? (4/442) peace1127 2008-08-01 2008-08-05 21:53:18 by sandf
请教关于蛋白的回转半径 (评阅-2) (4/651) hqhe 2008-06-17 2008-08-05 19:50:21 by 头头
综述文章：QM/MM: what have we learned, where are we, and 。。。。 (11/753) dwma 2008-08-03 2008-08-05 15:54:28 by lihb734
[Gaussian] 【求助】G03计算氢键体系BSSE校正的问题 (0/225) armadillo 2008-08-05 2008-08-05 11:52:09 by armadillo
[Gaussian] [求助]optical gap 和polarizibility per atom (2/121) lcl211 2008-08-04 2008-08-04 21:45:33 by jghe
[Gaussian] [求助] 高斯运算问题 (2/248) yuguotianqing 2008-05-30 2008-08-04 21:40:25 by suntao1982
[Gaussian] [求助]在高斯中怎么计算分子的光学性质 (4/499) lcl211 2008-05-11 2008-08-04 19:52:07 by maruimin
[Gaussian] 【求助】请教高斯高手这个命令行什么意思 在线等待解答 (3/351) flyinsky878 2008-06-07 2008-08-04 19:36:03 by maruimin
[Gaussian] [求助]gaussian运行出错，第一次遇到，急急急~ (5/719) bingfei101 2008-06-09 2008-08-04 19:34:21 by maruimin
[Gaussian] 求助 Gaussian计算出现错误 (3/616) linhuier126 2008-08-04 2008-08-04 19:26:48 by sandf
［求助］ Au的EAM (0/88) cloudsea163 2008-08-04 2008-08-04 18:37:41 by cloudsea163
【求助】分子模拟类的杂志都有哪些？ (2/243) ferlich 2008-08-04 2008-08-04 18:04:28 by chemhz
[讨论]分子力学模拟的意义何在    ( 1 2 ) (16/1054) fengz 2008-01-18 2008-08-04 11:42:21 by warmwormdk
[Gaussian] 【求助】单点能计算的疑问 1 (4/361) flyinsky878 2008-08-04 2008-08-04 09:46:33 by flyinsky878
[Gaussian] [求助]如何从优化好的out文件中提取出三维数据 4 (6/531) tsihu 2008-07-31 2008-08-02 20:05:25 by fspdlh
[Gaussian] 【求助】如何计算晶体的三阶非线性光学性质 (2/178) md941194 2008-07-31 2008-08-02 10:45:48 by md941194
[Gaussian] 【求助】五个原子如何求二面角？ (1/105) gylai_ustc 2008-08-01 2008-08-02 09:40:34 by canbill
［求助］急切求助老汉yalefield同志！ (8/784) gwdavid 2008-08-01 2008-08-01 21:09:07 by gwdavid
[Gaussian] 【求助】请问各位高斯03输出中的NFC,NFV和NRorb分别表示什么？ (0/101) zenzhiwen163 2008-08-01 2008-08-01 19:19:33 by zenzhiwen163
[Gaussian] 【求助】请教有晶体数据怎么计算 (5/398) proton00 2008-07-30 2008-08-01 17:50:53 by cyclohexane
[Gaussian] [求助]如何通过计算得到PED呢？ (0/114) ljx410504 2008-08-01 2008-08-01 15:45:26 by ljx410504
[Gaussian] [求助]如何在分子添加氢键，用的是gassian view (1/148) ljx410504 2008-08-01 2008-08-01 15:43:48 by ljx410504
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