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    [热点] 所感 JXMT 2026-01-16 刚刚
    [Gaussian] 求助：怎样在Gaussian输入文件中设置分子的对称性 (3/570) yuguotianqing 2008-05-11 2008-05-11 23:18:40 by dongping001
    [Gaussian] 【求助】请教高斯初级问题 (3/490) wangjingzhi8848 2008-05-07 2008-05-11 23:10:46 by dongping001
    [Gaussian] 此帖已删 (评阅+1) (2/214) longer163 2008-05-11 2008-05-11 20:04:42 by xiao2008zhu
    [Gaussian] 求助：Gaussian 运算中link died如何重新运算 (评阅-2) (4/460) yuguotianqing 2008-05-09 2008-05-11 13:57:13 by wxjbuilder
    [Gaussian] 【求助】激发态优化出错 (3/375) wanshidaji 2008-05-11 2008-05-11 10:38:16 by glede
    [Gaussian] 【求助】202，502错误，没办法了！ (4/436) 虚谦 2008-05-08 2008-05-11 10:18:17 by 虚谦
    [Gaussian] 【求助】NBO输出中电荷转移信息怎么看 (5/868) gaohongmei128 2008-05-07 2008-05-11 09:29:48 by gaohongmei128
    [求助]关于分子筛的优化问题！谢谢 (2/231) 友风 2008-05-07 2008-05-11 09:13:16 by lxmn
    [Gaussian] 【求助】Gaussian03 在Linux下无法计算 (9/659) 学员2bQ2PZ 2008-03-19 2008-05-11 03:26:00 by jjf_sxnu
    [Gaussian] 【求助】关于对称性 (8/604) lixiaona158 2008-05-08 2008-05-10 16:15:06 by ranran719903
    [Gaussian] [求助]如何设置频率计算中的校正因子scale (7/659) 36du 2008-04-30 2008-05-10 15:49:13 by Roseshu
    [Gaussian] 【求助】计算单点能时老出错    ( 1 2 ) (10/812) 朱三娥 2008-05-10 2008-05-10 14:59:55 by 朱三娥
    [Gaussian] 求助l502出错 金币5个    ( 1 2 ) 3 (评阅-2) (10/864) wanshidaji 2008-04-03 2008-05-10 11:08:03 by zhouyao0651
    [Gaussian] 【求助】在求弱相互作用时，ECP校正数据怎么代 (3/268) gaohongmei128 2008-05-08 2008-05-10 09:31:47 by gaohongmei128
    [Gaussian] 【求助】关于在LINUX系统下运行GAUSSIAN (1/197) 皓儿165 2008-05-04 2008-05-10 01:55:23 by hbinjm
    [Gaussian] [求助]用高斯计算固态氯酸钾分解应该是自由基的分解反应还是氯酸根的分解反应？ (3/513) doublefeng 2008-05-06 2008-05-09 21:07:56 by wxjbuilder
    [Gaussian] [求助]HOMO轨道能量是正值 (6/785) 1sky1 2008-05-08 2008-05-09 19:50:01 by jghe
    【求助】并行版本amber8的安装问题 (3/243) wuhanhgf2002 2008-05-04 2008-05-09 16:16:21 by c00jsw00
    【求助】关于abmer中求resp电荷问题 (0/129) bents 2008-05-09 2008-05-09 10:01:37 by bents
    [Gaussian] [求助]关于GAUSSIAN VIEW的应用 (2/307) 皓儿165 2008-05-08 2008-05-09 09:35:01 by 皓儿165
    [Gaussian] 求助:计算MS时的问题! (评阅-2) (1/96) whongj 2008-05-09 2008-05-09 09:01:51 by leijunfeng
    【求助】：关于autodock的可操作性 (2/305) hongemerson 2008-05-05 2008-05-08 18:38:58 by chemhz
    [Gaussian] 【求助】关于高斯的问题 (0/104) zhaideming 2008-05-08 2008-05-08 15:25:45 by zhaideming
    [Gaussian] 【求助】急急急！！！高斯出错了 (2/269) wanshidaji 2008-05-08 2008-05-08 15:18:32 by wanshidaji
    [Gaussian] 【求助】高斯的基组使用问题 5 (2/282) wanshidaji 2008-05-07 2008-05-08 11:46:11 by tutu2000
    [Gaussian] 【求助】关于NBO的问题。 1 (3/502) saphir 2008-05-06 2008-05-08 11:43:39 by tsihu
    [Gaussian] 【求助】Gaussian中的数值频率和解析频率有何区别？ (3/429) minisun 2008-05-02 2008-05-07 23:30:05 by minisun
    [Gaussian] 【求助】Exploring Chemistry with Electronic Structure Method    ( 1 2 ) (13/1030) 北京一叶567 2008-04-05 2008-05-07 22:38:19 by olyrena13
    【求助】分子动力学碰到的两个问题 (3/395) gamma337 2008-05-07 2008-05-07 21:54:00 by lei0736
    【求助】关于amber动力学软件 (3/371) wuhanhgf2002 2008-04-17 2008-05-07 19:53:23 by lilycorundum
    [Gaussian] 【求助】非正常结束出现的一个错误 (6/366) 皓儿165 2008-05-06 2008-05-07 15:27:21 by 皓儿165
    [Gaussian] 【求助】《Exploring Chemistry with Electronic Structure Methods》的PDF版本啊？ 3 (9/1566) hbinjm 2008-05-02 2008-05-07 01:13:46 by hbinjm
    【求助】关于分子动力学编程的单位问题 2 (3/765) jiayanhui 2008-04-22 2008-05-06 22:33:29 by cloudsea163
    [Gaussian] 【求助】为什么计算吸收光谱没有吸收峰？ 5 (4/414) acnes 2008-05-05 2008-05-06 21:12:31 by tsihu
    [Gaussian] [求助]高斯运算中途死掉是怎么回事 (3/412) 皓儿165 2008-05-05 2008-05-06 12:00:21 by dongping001
    【求助】关于abmer中求resp电荷问题 (0/110) bents 2008-05-06 2008-05-06 10:56:19 by bents
    [Gaussian] 【求助】关于过渡态全优化的一个问题 (6/604) yiyayi 2008-04-30 2008-05-06 10:39:32 by yiyayi
    【求助】10金币求OPLS力场变量文件【已成功】金币发完了 (6/557) childsliu 2008-05-05 2008-05-06 10:16:37 by childsliu
    【求助】pdb文件中的ANISOU(温度因子) (0/455) zhlrui 2008-05-06 2008-05-06 10:13:23 by zhlrui
    [Gaussian] [求助] 如何计算某个化学键断裂所需要的激发能或者激发波长 (1/199) ppshanshanqiu 2008-05-05 2008-05-06 09:24:52 by Sunny608
    [Gaussian] [讨论]大家有没有发现98和03算出的结果不一样,特别是分析布局时?? (3/327) 木头harry 2008-05-05 2008-05-06 08:28:47 by cuihang
    [Gaussian] 【求助】：gauss运算出现问题了 2 (2/314) 君一 2008-05-05 2008-05-05 22:14:18 by jghe
    [Gaussian] 【求助】gauss可以在笔记本上运行吗 (3/446) 君一 2008-05-05 2008-05-05 17:19:44 by 木头harry
    [Gaussian] 【求助】高斯结果的问题 (1/158) zhaideming 2008-05-05 2008-05-05 17:05:25 by liliracial
    [Gaussian] [求助]分析原子轨道对homo的贡献 (8/1146) chenzi2010 2008-04-29 2008-05-05 15:07:00 by xiaoboy185
    [Gaussian] 【求助】优化不收敛，急！！！ (3/369) zhaohuxian 2008-05-05 2008-05-05 14:37:28 by 虚谦
    [Gaussian] 【求助】关于Density mixing 5 (2/465) zhaohuxian 2008-05-05 2008-05-05 14:26:47 by zhaohuxian
    [Gaussian] 【求助】构建周期性模型 (5/357) ghzhong 2008-05-04 2008-05-05 14:04:56 by ghzhong
    [Gaussian] 【求助】高斯算出来后为什么是这样？ (3/350) zhaideming 2008-05-05 2008-05-05 12:52:17 by zzgyb
    [Gaussian] 求助计算偶极矩！ (评阅-2) (4/512) chflea 2008-05-04 2008-05-05 10:21:59 by Sunny608
    【求助】MATLAB的工具箱里有没有汽液相平衡分子模拟 (3/239) yucy0402 2008-05-04 2008-05-05 08:35:59 by cuihang
    Molecular Dynamics Simulation Studies of Surface Contacts (金币≥2)(8/232) clyy 2008-04-17 2008-05-05 00:35:17 by 杞实很简单
    【求助】谁有towhee软件的使用说明书？ (0/200) yucy0402 2008-05-04 2008-05-04 22:33:47 by yucy0402
    [Gaussian] 【讨论】Materials-Studio和Gaussian，该学哪个？ (5/795) ems 2008-05-04 2008-05-04 21:23:07 by chenyong3089559
    【讨论】CNA与PA两种分析一样吗？ 8 (2/351) abinitio 2008-05-04 2008-05-04 20:33:02 by lei0736
    [Gaussian] [求助]用counterpoise关键字，内坐标怎么改 (1/254) gaohongmei128 2008-05-04 2008-05-04 16:45:09 by hzwdzdf
    [Gaussian] 【求助】算有机半导体哪个软件计算快？ (0/100) ghzhong 2008-05-04 2008-05-04 15:10:46 by ghzhong
    [Gaussian] [求助]gaussian运行时没有出错信息,却无法完成计算 (5/662) xiaxue_121 2008-04-29 2008-05-04 13:46:42 by tennison
    [Gaussian] 【求助】关于计算激发态个数的确定 10 (4/452) wanshidaji 2008-05-02 2008-05-03 21:54:53 by tsihu
    【求助】Si熔化的MD模拟遇到的问题，谢谢！ (3/383) JkCgr 2008-04-24 2008-05-03 19:57:49 by abinitio
    [Gaussian] [求助] NBO输出文件信息怎么看 (3/455) gaohongmei128 2008-05-03 2008-05-03 17:04:43 by gaohongmei128
    [Gaussian] ［讨论］Gaussian寻找过渡态经验小结 (评阅+4) (0/1380) lcl211 2008-05-03 2008-05-03 14:21:12 by lcl211
    [Gaussian] 如何使用gaussview画结构式？    ( 1 2 ) 10 (评阅-2) (11/2253) 君一 2008-04-30 2008-05-02 20:18:33 by lcl211
    [Gaussian] 【求助】gaussview中怎么样才能存一些常用的结构？ (6/1017) 虚谦 2008-04-29 2008-05-02 14:39:33 by hairan
    【求助】：硅晶体中点缺陷的分子动力学模拟用什么软件好? (4/483) leiqiang95 2008-04-26 2008-05-02 14:35:37 by leiqiang95
    [Gaussian] gaussian--Exploring Chemistry with Electronic Structure Method (14/2042) 小红豆 2007-06-22 2008-05-02 11:29:19 by gaochao85
    【求助】Coul-SR：Protein-DRG全是0，怎么回事？ (0/76) jdy19862002 2008-05-02 2008-05-02 11:10:25 by jdy19862002
    [Gaussian] [求助]一结构优化中遇到的问题 (8/417) gaohongmei128 2008-04-19 2008-05-02 10:17:57 by gaohongmei128
    [Gaussian] 《Exploring Chemistry with Electronic Structure Methos》Second Edition，中文PDF (2/469) hbinjm 2008-05-02 2008-05-02 04:55:22 by hbinjm
    [Gaussian] [求助]gaussian计算出错#2061 (1/727) 36du 2008-04-30 2008-04-30 19:20:12 by 百合189
    [求助]dlpoly中如何生成.pbs文件 (0/508) jingyybuaa 2008-04-30 2008-04-30 17:46:02 by jingyybuaa
    [Gaussian] [求助]关于TDDFT计算完毕后,理论吸收光谱图的表示方法求助    ( 1 2 ) (12/1187) tsihu 2008-03-11 2008-04-30 16:39:51 by tsihu
    [Gaussian] 【求助】氧是应该按单线态还是按三线态计算？ (3/477) doublefeng 2008-04-21 2008-04-30 11:29:14 by doublefeng
    [Gaussian] [求助]condensed to atoms 是什么意思啊？ (7/808) yiyayi 2008-04-29 2008-04-30 10:55:53 by yiyayi
    【求助】有机小分子的柔性表示方法 (7/980) wuhanhgf2002 2008-04-20 2008-04-30 10:13:39 by zhlrui
    [Gaussian] 【讨论】离解能的计算 (1/306) 皓儿165 2008-04-21 2008-04-29 23:31:00 by wxjbuilder
    [Gaussian] 【求助】关于NBO过高估计的问题[完成] 10 (1/160) sunmuer 2008-04-28 2008-04-29 17:21:38 by gaochao85
    [Gaussian] [求助]gaussian 做scan 扫描 (0/239) yyx19840628 2008-04-22 2008-04-29 16:29:48 by yyx19840628
    [Gaussian] [求助]:MS建立的模型迁移到GS中计算出错 (1/236) jingshanfeiyan 2008-04-21 2008-04-29 16:29:24 by jghe
    [求助]：有人做气相DNA模拟的么？ (金币≥2)(0/32) liwenliang 2008-04-22 2008-04-29 16:28:31 by liwenliang
    [Gaussian] 【求助】关于gaussview (1/199) zhaohuxian 2008-04-26 2008-04-29 16:20:35 by yytsnake
    [Gaussian] [求助]Gaussian计算中wave function的选择问题 (0/94) zhugezilong 2008-04-27 2008-04-29 16:19:54 by zhugezilong
    [Gaussian] 【求助】看红外振动信息中的问题 (1/142) yiyayi 2008-04-27 2008-04-29 16:18:40 by yiyayi
    [Gaussian] 【求助】请教问题：计算溶剂中的波长 (3/332) liull152 2008-04-27 2008-04-29 16:18:21 by wxjbuilder
    ［求助］gromacs中的g_angle命令 (3/776) cloudsea163 2008-04-25 2008-04-29 16:17:53 by luai071
    [Gaussian] 【求助】急急急高斯结构优化出错了 2 (4/479) wanshidaji 2008-04-26 2008-04-29 16:16:18 by liull152
    [Gaussian] 【求助】怎么显示红外图谱 (6/510) herosmzd 2008-04-28 2008-04-29 14:16:20 by herosmzd
    [Gaussian] 【求助】批处理文件的疑问 (1/140) jrayty 2008-04-29 2008-04-29 13:59:01 by wxjbuilder
    [Gaussian] [求助]ms中的dmol模块跟gaussian是不是同一个计算方法？ (4/576) deadbook 2008-04-26 2008-04-29 09:51:56 by deadbook
    [Gaussian] 【求助】 gaussian 优化出错 (1/153) xalixp 2008-04-28 2008-04-28 22:48:02 by gaochao85
    [Gaussian] [求助]关于能量计算的菜鸟问题    ( 1 2 ) (14/1175) herosmzd 2008-04-26 2008-04-28 22:23:03 by hairan
    [Gaussian] 【求助】二价Hg离子用什么基组和赝势合适 (7/979) Roseshu 2008-04-24 2008-04-28 21:42:54 by hairan
    [Gaussian] 【求助】关于激发态个数的确定 5 (0/133) wanshidaji 2008-04-28 2008-04-28 21:19:38 by wanshidaji
    [Gaussian] 【求助】自旋密度的输出有什么控制的词语吗 (1/124) Roseshu 2008-04-28 2008-04-28 19:45:09 by wxjbuilder
    [Gaussian] 【求助】高斯输出卡里面关于自旋密度的分析 (4/469) 皓儿165 2008-04-25 2008-04-28 16:40:54 by 皓儿165
    [Gaussian] 【求助】有关GAUSSIAN输出中遇到的一个问题 (6/392) 皓儿165 2008-04-25 2008-04-28 16:23:53 by cuihang
    MD学习 (1/176) happy030116 2008-04-28 2008-04-28 14:47:07 by honghuzlj
    [Gaussian] [求助]溶剂效应的理论和相关的讨论溶剂效应的文献或资料 (1/142) xjian2046 2008-04-27 2008-04-28 12:34:30 by liull152
    HyperChem软件中Script的常用语句注解 (2/264) yujia5038 2008-02-28 2008-04-28 10:51:57 by zhouxun
    ［求助］gromacs的势能结果 (7/483) cloudsea163 2008-04-16 2008-04-27 22:19:39 by cloudsea163
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