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    [热点] Applied Homogeneous Catalysis: A Tool for Sustainable Chemistry - 2nd Edition asymmsyn 2026-01-15 刚刚
    [Gaussian] [求助] 第一个周期的过渡金属基组的选择 (4/886) spkeey 2008-11-07 2008-11-28 10:31:15 by cysqxr
    [Gaussian] 【求助】直线型二价金属有机物结构图怎么画？（在线等） (5/287) sunkiller 2008-11-20 2008-11-28 10:08:36 by cysqxr
    [Gaussian] 【求助】L804 出错，不知怎么解决？ 3 (3/331) greatsea1212 2008-11-25 2008-11-28 09:51:58 by greatsea1212
    [Gaussian] 【求助】IRC出现l202错误 5 (3/460) flyinsky878 2008-11-27 2008-11-28 09:35:51 by S07111072
    [Gaussian] 【求助】 L401出错 (6/888) greatsea1212 2008-10-13 2008-11-28 09:34:45 by greatsea1212
    [Gaussian] 【求助】Ru配合物的激发态好难优化啊 10 (评阅-12) (6/485) lixiaona158 2008-11-25 2008-11-28 09:26:20 by lixiaona158
    [Gaussian] 【求助】在优化和频率分析的结果中如何计算生成焓？ (2/198) huoshan 2008-11-12 2008-11-28 09:08:12 by yyx19840628
    [Gaussian] [求助]gaussian优化结构的时候怎么固定原子阿? (4/931) kohn 2008-11-26 2008-11-28 08:32:26 by yyy291
    [Gaussian] 70643240 guassian 群的误会 (2/224) a349857460 2008-11-05 2008-11-27 23:03:33 by lzhtou
    [其他] [求助]如何将已知pdb文件中的某个残基突变 (1/113) zhlrui 2008-11-21 2008-11-27 21:06:53 by gwdavid
    [求助]关于insightII中分子动力学模拟条件一说 2 (1/99) lvyanniwin 2008-11-17 2008-11-27 21:01:19 by gwdavid
    [其他] [求助]计算热稳定性 2 (评阅-2) (1/163) mary0312332 2008-11-27 2008-11-27 20:58:52 by yyx19840628
    [Gaussian] 【求助】大家看一下这是什么基组 (1/151) bay__gulf 2008-11-07 2008-11-27 20:29:21 by yyx19840628
    [其他] 【求助】ICSD数据 (0/154) wanghuacai 2008-11-27 2008-11-27 20:23:38 by wanghuacai
    【求助】均方位移的概念 20 (评阅+1) (2/207) ivancen 2008-11-03 2008-11-27 17:05:22 by yyx19840628
    【求助】sybyl的textport打不开了 (0/110) wldaisy 2008-10-30 2008-11-27 16:43:41 by wldaisy
    【求助】amber 中怎样读入Ca2+离子 (1/108) xiaoling0523 2008-04-17 2008-11-27 16:43:02 by zz422
    [Gaussian] 【求助】碳酸丙烯酯结构式的确定 (1/100) majun04 2008-10-31 2008-11-27 16:41:07 by dongyuhui
    [其他] 【求助】纺丝动力学 (0/114) zcisbest 2008-10-30 2008-11-27 16:40:37 by zcisbest
    [Gaussian] 【求助】关于oniom模型中的bsse问题 2 (0/147) bents 2008-10-30 2008-11-27 16:40:01 by bents
    [求助]请教关于q2的问题 (0/54) wldaisy 2008-11-08 2008-11-27 16:31:39 by wldaisy
    [Gaussian] graphene建模 (评阅-2) (0/197) jjf0616 2008-11-11 2008-11-27 16:31:15 by jjf0616
    求助 10 (评阅-2) (0/56) niuniumengmeng 2008-11-13 2008-11-27 16:27:27 by niuniumengmeng
    [Gaussian] 跃迁偶极矩 2 (评阅-2) (1/267) jdshiying 2008-11-15 2008-11-27 16:26:28 by beefly
    【求助】有用LLG micromagnetics simulator的吗 (0/88) zhuyonggang 2008-11-16 2008-11-27 16:26:06 by zhuyonggang
    【交流】材料计算学QQ群 (0/31) yuan888 2008-11-17 2008-11-27 16:24:46 by yuan888
    [其他] 【求助】VASP (0/94) 亚楠 2008-11-20 2008-11-27 16:22:12 by 亚楠
    [NBO/AIM] 【求助】关于怎么使用molekel 打开file.37画NBO轨道 (2/322) lb1586551 2008-11-26 2008-11-27 10:16:59 by spkeey
    [Gaussian] [求助]怎样在同一体系中用两个基组计算 (1/117) fspdlh 2008-11-26 2008-11-26 20:48:35 by jghe
    [Gaussian] 【求助】频率计算完后怎么在结果中得到每个原子上的电子云密度？ (1/183) zhangdi6802 2008-11-24 2008-11-26 10:06:06 by cysqxr
    [Gaussian] 【求助】如何使用cosmors溶剂模型计算光谱 5 (1/222) acnes 2008-11-24 2008-11-25 16:35:25 by mountainboy
    [Gaussian] 【求助】对过渡态进行IRC计算，当计算到有中间体时Guassian还会继续吗 (5/589) Jldbaobei 2008-11-14 2008-11-25 10:49:06 by majun04
    [Gaussian] 【求助】大家一个问题 (1/108) zhaideming 2008-11-22 2008-11-25 09:27:43 by cysqxr
    [Gaussian] 【求助】如何优化阴阳离子位置 1 (1/130) qiyingan 2008-11-24 2008-11-24 21:14:04 by qiyingan
    [Gaussian] 【求助】gaussian优化计算时出错 (3/414) xianyuan 2008-11-24 2008-11-24 21:01:02 by yuan888
    [Gaussian] 【求助】问大家点问题 (2/126) zhaideming 2008-11-23 2008-11-24 11:35:01 by beefly
    [Gaussian] [求助]找过渡态为什么老是出错呢！求高手帮忙！ 1 (9/655) 友风 2008-11-12 2008-11-24 11:33:29 by gaochao85
    [量化图形 ] [求助]用GaussView画苯的分子轨道 3 (9/1213) jingyybuaa 2008-11-02 2008-11-24 11:02:29 by xianyuan
    [Gaussian] 【求助】gaussian计算单点能    ( 1 2 ) (10/847) xianyuan 2008-11-22 2008-11-24 09:35:04 by nxf_2008
    [量化图形 ] 求GaussView下载 (评阅-2) (1/298) colin3350 2008-11-23 2008-11-24 08:15:32 by xi520
    [Gaussian] 【求助】优化时L302出错 (9/731) Tom_LXD 2008-11-19 2008-11-23 22:27:54 by Tom_LXD
    [Gaussian] [求助]BCF批处理 (1/112) jjf0616 2008-11-19 2008-11-23 12:02:31 by tengqf
    [Gaussian] 【求助】哪一个更权威？哪个最好用？ (4/364) shihuahe168 2008-11-22 2008-11-23 10:34:12 by madonion
    [Gaussian] ［求助］高斯过渡态频率的问题 (7/659) handongxue1011 2008-11-13 2008-11-23 10:18:58 by yyy291
    [Gaussian] 【求助】金币换取有离子参加的化学反应过渡态的计算实例 36 (评阅+1) (6/632) majun04 2008-11-20 2008-11-22 12:23:45 by recoli
    [Gaussian] 【求助】G03 D01版在哪里能下载 15 (4/481) basanwuyu 2008-11-14 2008-11-22 11:54:56 by abbott
    [Gaussian] 【求助】windows下gaussian的批处理    ( 1 2 ) (12/791) bay__gulf 2008-10-29 2008-11-22 11:46:46 by bay__gulf
    [Gaussian] 【求助】dzp的是什么意思 (4/857) huahua1981 2008-11-21 2008-11-21 22:17:46 by huahua1981
    [其他] [求助] Molekel 怎么载入orb文件？ 2 (2/122) spkeey 2008-11-20 2008-11-21 16:29:37 by spkeey
    [Gaussian] 【求助】如何计算生成焓？ (5/1640) sunkiller 2008-11-13 2008-11-21 13:47:11 by 北京一叶567
    [Gaussian] 【求助】过渡态的寻找QST2方法遇到困难 14 (6/853) majun04 2008-11-11 2008-11-21 10:10:31 by ryuusonn
    [Gaussian] 【求助】请问溶剂化条件下高斯TD模拟紫外光谱 (2/191) njuctchem 2008-11-20 2008-11-21 10:10:05 by ppshanshanqiu
    [Gaussian] 【求助】Gaussian中用Volume计算出来的体积的定义是什么？ (评阅+1) (5/630) xingyun5182 2008-11-20 2008-11-21 08:54:39 by xingyun5182
    [其他] 【星愿】热烈欢迎并支持小木虫论坛改版！！ (评阅+4) (2/74) gwdavid 2008-11-20 2008-11-20 23:03:24 by gromacs
    [Gaussian] 【求助】请教一下BSSE矫正是怎么回事？ 3 (5/1044) xingkai-xingkai 2008-10-30 2008-11-20 20:19:34 by jghe
    [其他] [求助]请问大家有Tinker软件的算例吗？ (7/493) suny2005 2008-11-13 2008-11-20 19:42:55 by suny2005
    [版务] 【招聘版主】计算模拟区欢迎您 (0/66) csfn 2008-11-20 2008-11-20 18:06:31 by csfn
    [其他] 【求助】镍在不同表面间扩散所需要的扩散激活能（问题解决奖励50金币） (1/173) zenglingjun123 2008-11-19 2008-11-20 14:55:52 by zenglingjun123
    [Gaussian] [求助]：用Gaussian怎么计算红外和偶极啊？    ( 1 2 ) (12/954) 466902981 2008-11-07 2008-11-20 08:09:43 by kele1982
    [Gaussian] 【求助】反应路径的计算，现在有的步骤找不到过渡态，恳请帮助！ 10 (评阅+1) (0/129) majun04 2008-11-20 2008-11-20 00:41:26 by majun04
    [Gaussian] 求助用gaussian算单点能出现的问题 (评阅-2) (2/132) skylee686 2008-11-18 2008-11-19 21:05:24 by joy412
    [Gaussian] [讨论]请问gaussian可以计算分子的表面积吗，怎么计算？？ (评阅-2) (2/147) baibai970 2008-10-24 2008-11-19 20:08:12 by sunkiller
    [Gaussian] 【求助】Gaussian 出版的白皮书Visualizing Results from Gaussian (4/723) penghcp 2008-11-19 2008-11-19 19:35:48 by jjf0616
    [Gaussian] 【求助】TD计算出错 (2/246) xiaogang06 2008-11-19 2008-11-19 17:14:33 by xiaogang06
    [Gaussian] 【求助】输入文件的问题 (3/363) jjf0616 2008-11-18 2008-11-19 15:47:29 by recoli
    [Gaussian] 【求助】怎么确定频率校正因子？（谢谢） (2/239) 友风 2008-11-19 2008-11-19 15:43:45 by 友风
    [Gaussian] 【求助】最高占有轨道的两个电子有能量上的差别吗 (3/250) zhangdi6802 2008-11-19 2008-11-19 11:01:35 by yalefield
    [Gaussian] 【求助】 应该使用Alpha还是Beta轨道？ 10 (2/167) lixiaona158 2008-11-17 2008-11-18 19:24:36 by qqa1975
    [Gaussian] Gaussian如何将红外频率转化为波数 5 (评阅-2) (5/631) maguofu 2008-11-04 2008-11-18 15:35:47 by 466902981
    [Gaussian] 如何计算CH3CL+F的过渡态 (评阅-2) (2/284) zxw2222 2008-11-18 2008-11-18 14:56:01 by zxw2222
    [Gaussian] 【求助】谁能给个onion方法的完整的例子（问题已自己解决谢谢） 4 (2/201) yuan888 2008-11-15 2008-11-18 14:42:41 by yuan888
    [量化图形 ] 【讨论】问一个用Gaussview中碰到的问题 (6/490) linhuisnd 2008-11-17 2008-11-18 12:18:31 by linhuisnd
    [Gaussian] [求助]向老师请教有关批处理任务问题 5 (5/589) basanwuyu 2008-09-13 2008-11-18 11:25:56 by jjf0616
    [Gaussian] ［求助］高斯ＱＳＴ２问题 5 (3/669) handongxue1011 2008-11-18 2008-11-18 10:57:26 by lb1586551
    [Gaussian] ［求助］高斯算过渡态的问题 6 (4/428) handongxue1011 2008-11-17 2008-11-18 10:14:01 by ccc13
    [Gaussian] 【求助】怎么知道分子轨道中各原子的成分以及比重呢 (3/1103) njuctchem 2008-11-17 2008-11-18 09:01:54 by yeziwon
    [Gaussian] 【求助】请教Linux下如何写输入文件（没解决，继续向大家请教） 10 (5/364) basanwuyu 2008-11-14 2008-11-18 08:54:18 by ljfyf
    [Gaussian] 【求助】求教使用高斯TD模拟紫外光谱的问题，愿金币相谢    ( 1 2 ) (10/930) njuctchem 2008-11-17 2008-11-18 08:29:49 by xiaogang06
    [Gaussian] [求助] 怎样用Guassian算零点能？ (5/716) bluce 2008-11-15 2008-11-17 19:49:56 by 友风
    [Gaussian] 【求助】溶剂化找过渡态时l301出错 (9/720) ccc13 2008-08-30 2008-11-17 14:07:07 by recoli
    [Gaussian] 【求助】请问使用高斯TD模拟紫外吸收光谱时，nstates等于几合适啊 (4/596) njuctchem 2008-11-12 2008-11-17 13:57:30 by recoli
    [Gaussian] ［求助］QST2高斯过渡态 (2/282) handongxue1011 2008-11-17 2008-11-17 10:51:05 by handongxue1011
    [Gaussian] 【求助】计算过渡态得出的虚频一直很小 (2/248) Jldbaobei 2008-11-16 2008-11-17 09:09:14 by 张文艳
    [Gaussian] 分子碱性强弱的判断 (5/650) phychemlxd 2008-11-16 2008-11-16 23:40:48 by qqa1975
    [Gaussian] [求助] 关于G03版本的问题 (2/225) abbott 2008-11-16 2008-11-16 23:22:27 by abbott
    [Gaussian] 分化的五d轨道分别对应0， +1， -1， +2 和-2的哪个呢？ (9/814) lixiaona158 2008-11-12 2008-11-16 12:01:23 by sandf
    [Gaussian] QST2寻找过渡态求助 (3/660) Jldbaobei 2008-11-15 2008-11-16 10:33:56 by Jldbaobei
    [Gaussian] ［求助］高斯过渡态的问题 7 (5/492) handongxue1011 2008-11-14 2008-11-16 00:32:10 by lb1586551
    [Gaussian] 【求助】旋光性以及旋光色散 (0/177) lsgan 2008-11-15 2008-11-15 17:16:18 by lsgan
    [Gaussian] 【求助】Kohn-Sham method (4/717) xiaogang06 2008-11-14 2008-11-15 13:11:07 by xiaogang06
    [Gaussian] [求助]Gaussian for W怎么多开？ (3/328) xifengjin 2008-11-15 2008-11-15 11:24:20 by bay__gulf
    [Gaussian] 【求助】请教如何利用多个CPU（还没解决，请指教） 7 (6/591) basanwuyu 2008-11-13 2008-11-15 09:55:29 by yuan888
    [Gaussian] 【求助】出错：内存不能为Written 5 (1/174) basanwuyu 2008-11-15 2008-11-15 09:48:30 by yjc8183
    [Gaussian] 【求助】使用UB3LYP计算激发态的疑问？ (6/475) lixiaona158 2008-11-14 2008-11-15 08:37:34 by lixiaona158
    [Gaussian] 【交流】终于算上了！ (评阅+5) (4/730) lsgan 2008-10-30 2008-11-14 22:47:49 by yyh0728
    [Gaussian] 【求助】怎么在服务器提交作业 (3/347) huahua1981 2008-11-14 2008-11-14 20:35:23 by huahua1981
    【求助】20金币求助“镍的下面能量参数”哪位大侠帮我看看！ (4/279) zenglingjun123 2008-11-12 2008-11-14 11:27:25 by zenglingjun123
    [Gaussian] [求助]Gaussian计算中怎么来求超极化率呀 (4/1199) zhugezilong 2008-10-11 2008-11-14 10:55:44 by greatsea1212
    [Gaussian] (请教）激发态的几何优化怎么弄？ (3/327) xiaogang06 2008-11-13 2008-11-13 15:38:27 by xiaogang06
    [Gaussian] 求助：关于活化能 (4/425) 282060290 2008-11-13 2008-11-13 15:08:50 by lb1586551
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