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    [热点] 推荐一本书 zxl1021 2026-01-15 刚刚
    [Gaussian] [求助]G03无法进行频谱计算 (3/308) gylai_ustc 2008-09-26 2008-09-27 08:37:29 by gylai_ustc
    [Gaussian] [求助]谁能给个GaussView的序列号啊... (4/834) gylai_ustc 2008-09-26 2008-09-26 21:42:11 by lindlar0078
    [Gaussian] 求助：fchk文件打不开 (2/151) zsyf 2008-09-25 2008-09-26 17:24:39 by 虚谦
    安装ansys出现这样的问题，诚找大侠解决 (0/105) wjx868 2008-09-26 2008-09-26 15:27:43 by wjx868
    [Gaussian] 【求助】弱问高斯输出文件中的轨道分析 (2/300) xiaowandouer 2008-09-19 2008-09-26 11:24:02 by xiaowandouer
    [Gaussian] [求助]一定温度下的结构 (2/143) lingchiyu 2008-09-23 2008-09-26 09:56:45 by lingchiyu
    [Gaussian] [求助]link 9999出错原因 (7/837) lingchiyu 2008-09-25 2008-09-26 09:19:02 by lingchiyu
    [Gaussian] 【求助】gaussian计算NMR碳谱误差范围 (2/271) majun04 2008-09-23 2008-09-26 08:28:51 by lsgan
    [Gaussian] 【求助】CIS 和TD计算结果差异较大的解释 (4/450) ppshanshanqiu 2008-09-23 2008-09-25 20:48:50 by abbott
    【求助】高分子方面的计算 (1/136) liaojinyun 2008-09-25 2008-09-25 20:44:40 by yalefield
    【请教】薄膜体系空位密度 10 (2/104) gamma337 2008-09-23 2008-09-25 20:02:42 by gamma337
    [Gaussian] [求助]在计算反应速率常数应用哪个能量值 (3/384) oldpig 2008-09-22 2008-09-25 19:17:46 by 虚谦
    [Gaussian] <求助〉怎样用Gaussian进行反应机理的研究 (3/420) xiekf1985 2008-09-25 2008-09-25 19:17:08 by 虚谦
    [其他] 【求助】有没有人知道DL-POLY怎么安装？ (3/575) quantumren 2008-04-09 2008-09-25 17:26:31 by 天空空
    [其他] COMPUTATIONAL CHEMISTRY (评阅+1) (3/533) childsliu 2008-06-02 2008-09-25 17:24:59 by 天空空
    [其他] 有没有搞凝固组织模拟的啊？ (0/91) wjx868 2008-09-25 2008-09-25 10:55:08 by wjx868
    [Gaussian] 【求助】 (0/79) 乐乐9138 2008-09-25 2008-09-25 09:59:15 by 乐乐9138
    [求助]什么是相对扩散系数？ 1 (0/144) bjwdony 2008-09-25 2008-09-25 09:51:36 by bjwdony
    [Gaussian] [求助]如何利用TD-DFT的方法进行激发态的单点能计算？可以么？ (2/306) jysgg1015 2008-09-24 2008-09-25 08:41:40 by jysgg1015
    [Gaussian] 【求助】如何看键级？（金币奖励） (7/1035) yuhuobuku 2008-09-22 2008-09-25 08:39:48 by lingchiyu
    [Gaussian] 【求助】如何让优化的步数超过100步 (6/1637) hairan 2008-09-17 2008-09-24 23:37:20 by hairan
    [Gaussian] 【求助】优化求助，构型总是跑到一边 (评阅-2) (8/448) jysgg1015 2008-09-22 2008-09-24 21:22:35 by liaojinyun
    [Gaussian] 【求助】gaussian计算反应过渡态！ 2 (3/775) loveleben 2008-09-23 2008-09-24 21:18:14 by liaojinyun
    [Gaussian] 求助 (2/119) zhj_888 2008-09-24 2008-09-24 20:58:51 by houwenjie
    [Gaussian] 【求助】优化中间体 (3/271) flyinsky878 2008-09-23 2008-09-24 20:46:21 by spkeey
    [Gaussian] 【求助】gaussian优化求助！ (7/530) jysgg1015 2008-09-22 2008-09-24 16:56:07 by eric88
    【求助】分子能量的问题 (1/237) gwdavid 2008-09-22 2008-09-24 11:20:55 by gwdavid
    [Gaussian] ［求助］高斯混合基组的问题    ( 1 2 3 ) (21/1261) handongxue1011 2008-09-19 2008-09-24 08:54:48 by handongxue1011
    [Gaussian] 【求助】关于激发态的计算若干问题 (3/483) ppshanshanqiu 2008-09-21 2008-09-23 23:56:49 by zfxch
    [Gaussian] 【求助】IPCM 和SCIPCM 区别在哪？ (0/130) zhangdi6802 2008-09-23 2008-09-23 20:15:32 by zhangdi6802
    【求助】应用Hyperchem进行QSAR研究 (0/225) wangliyun 2008-09-23 2008-09-23 19:12:50 by wangliyun
    [Gaussian] ［求助］优化的时候循环的次数不够怎么办? (2/153) handongxue1011 2008-09-22 2008-09-23 19:11:20 by handongxue1011
    [Gaussian] 【资源共享】g03_4linux下载    ( 1 2 ) (评阅+3) (11/795) bay__gulf 2008-09-21 2008-09-23 16:11:22 by 狼外婆
    [Gaussian] [求助]计算UV紫外光谱的问题。 1 (2/282) spkeey 2008-09-19 2008-09-23 15:28:53 by jysgg1015
    [Gaussian] 【求助】我有单晶衍射结果，如何算Ehomo,Elumo和logP，及等等 10 (评阅-2) (0/191) flyskysky 2008-09-23 2008-09-23 14:59:58 by flyskysky
    【求助】什么是从头计算力场？ (6/594) allenjobsf853 2008-09-15 2008-09-23 10:43:39 by 电热材料
    [Gaussian] [求助]氢键的界定标准是什么呢 (5/675) gaohongmei128 2008-09-21 2008-09-23 09:19:54 by spkeey
    [Gaussian] 求助：优化结构时出错 (5/445) chenjing4210 2008-09-21 2008-09-22 16:51:33 by chenjing4210
    [Gaussian] [求助]:the electronic state (3/264) 冬天里的骄阳 2008-09-22 2008-09-22 16:12:38 by linus
    [Gaussian] 【求助】关于gaussian的理论问题 (评阅-2) (2/224) huilaoshu999 2008-09-22 2008-09-22 11:24:33 by beefly
    分子动力学模拟的入门教材by J M Haile (4/910) jamsparker 2008-09-19 2008-09-22 07:56:06 by dmark
    [Gaussian] 内存问题 6 (评阅-2) (4/568) 我不是马甲！ 2008-09-20 2008-09-21 21:37:21 by hairan
    [Gaussian] [求助]关于怎样在Gaussian03中批处理问题 (9/491) nxf_2008 2008-09-21 2008-09-21 21:06:18 by nxf_2008
    [Gaussian] 【求助】GS怎么计算甲醛的发射光谱 1 (6/545) zenzhiwen163 2008-09-20 2008-09-21 19:13:16 by spkeey
    [Gaussian] 【求助】内存问题    ( 1 2 ) 4 (10/782) 我不是马甲！ 2008-09-20 2008-09-21 18:37:42 by spkeey
    [Gaussian] 求助：高斯算反应的焓变准确吗 (0/114) sllmnls 2008-09-21 2008-09-21 17:01:16 by sllmnls
    [Gaussian] 【求助】什么是checkpoint文件？ (4/742) zhangdi6802 2008-09-19 2008-09-21 10:18:51 by nxf_2008
    [Gaussian] 【求助】 关于基组的选择 (6/658) ideal2007 2008-09-17 2008-09-21 10:04:01 by nxf_2008
    [Gaussian] [求助] 关于中间体 (1/103) lingchiyu 2008-09-20 2008-09-21 10:01:44 by 虚谦
    [Gaussian] 【求助】关于热力学值矫正的问题 (4/720) zhangdi6802 2008-09-18 2008-09-21 09:30:53 by zhangdi6802
    [Gaussian] [求助]帮看下Gaussian的出错信息 (4/412) quantum2007 2008-09-20 2008-09-21 07:20:57 by sandf
    [Gaussian] [求助]partition functions 计算 (1/101) ustc 2008-09-20 2008-09-21 01:45:21 by ustc
    [Gaussian] 求助 优化激发态 急急急 3 (4/300) flyinsky878 2008-09-20 2008-09-20 20:35:00 by greatqi
    [Gaussian] 【求助】请问如何让可以看到gaussian计算结果的3D图 (4/375) pengjuan296 2008-09-13 2008-09-20 19:04:21 by liutao_jlu822
    【求助】如何在VMD软件能够看到BOX的结构和模拟的过程图像？    ( 1 2 3 ) (20/1400) annalolo 2008-01-11 2008-09-20 15:36:23 by zhp1006
    【求助】amber做动力学的一些问题 2 (7/775) wuhanhgf2002 2008-04-19 2008-09-20 15:31:56 by zhp1006
    【求助】amber中不能minimise的原因？ (1/108) zz422 2008-09-17 2008-09-20 11:09:27 by zz422
    [Gaussian] 【求助】Gaussian03W各个版本有什么差别？ (2/220) quantum2007 2008-09-20 2008-09-20 10:22:37 by zxczxc0417
    [Gaussian] 【求助】关于检查点文件的问题，急！！ (3/245) zhangdi6802 2008-09-19 2008-09-20 10:20:49 by 虚谦
    [交流讨论]关于膜蛋白能量最小化的问题    ( 1 2 ) (12/893) zhlrui 2008-09-17 2008-09-20 09:30:38 by zhlrui
    [Gaussian] 【救助】请问碘苯优化过程出错是什么原因? (2/140) lxb805 2008-09-19 2008-09-19 19:31:45 by 虚谦
    [Gaussian] 【求助】优化结构出问题 (1/169) 朱三娥 2008-09-19 2008-09-19 16:09:56 by zhangdi6802
    【求助】请问一般做分子模拟的计算机配置如何呢，大约多少“米”？ 50 (0/195) 无声黑白破东风 2008-09-19 2008-09-19 15:49:28 by 无声黑白破东风
    [Gaussian] [求助]请问在gaussview中如何让原子带电呢 (6/1505) lingchiyu 2008-09-16 2008-09-19 15:25:13 by yongleli
    [Gaussian] 【求助】有关于PCM模型的好的资料吗？我是初学 (2/209) zhangdi6802 2008-09-19 2008-09-19 14:33:35 by yongleli
    【求助】力场文件top_all22_prot.inp (5/453) bay__gulf 2008-09-11 2008-09-19 12:58:01 by bay__gulf
    求助 40 (评阅-2) (1/94) nan01587 2008-09-19 2008-09-19 12:47:30 by snoopyzhao
    [Gaussian] 【求助】只想知道HOMO,LUMO和其电子分布状态用什么关键词? (3/469) funk223 2008-09-16 2008-09-19 12:18:05 by cuiypll
    [Gaussian] 【求助】-找脱氢过渡态 (8/1099) lingchiyu 2008-09-16 2008-09-19 10:55:16 by spkeey
    [Gaussian] 【求助】基组6-31G 后的+是什么意思？ (8/3717) zhangdi6802 2008-09-18 2008-09-19 10:10:50 by spkeey
    [Gaussian] 【求助】gsview安装问题 5 (3/902) windshadow 2008-08-10 2008-09-19 10:05:26 by wuhaigang
    【求助】Hyperchem v8.04的附件，我的网页怎么都是乱码啊？ (评阅-2) (0/78) lvsuperman 2008-09-19 2008-09-19 09:24:11 by lvsuperman
    [Gaussian] Gaussian-3理论 (2/194) zxbo1985 2008-09-18 2008-09-18 23:57:21 by alick1102
    请教一个投稿的问题 (2/165) xiaoluc 2008-09-18 2008-09-18 20:29:48 by zhlrui
    [Gaussian] 【求助】在频率计算后哪里可以找到spin density？ (0/100) zhangdi6802 2008-09-18 2008-09-18 20:28:59 by zhangdi6802
    [Gaussian] [求助]如何将gauss中的IRC 输出文件转化为可播放的多媒体文件 (2/234) lingchiyu 2008-09-18 2008-09-18 16:58:46 by lingchiyu
    [Gaussian] 溶剂化 (0/94) liaojinyun 2008-09-18 2008-09-18 16:40:47 by liaojinyun
    [Gaussian] 【求助】关于高斯计算的问题 (3/343) 忘尘天空 2008-09-17 2008-09-18 09:36:34 by 忘尘天空
    [Gaussian] 【求助】L301出错了，在线亟待解决 2 (2/204) wanshidaji 2008-09-17 2008-09-18 09:35:42 by xiaowandouer
    [Gaussian] [求助]关于激发态 (5/290) lingchiyu 2008-09-17 2008-09-18 08:26:25 by lingchiyu
    【求助】请教蛋白superimpose并计算rmsd值的问题 (2/255) heavenkite778 2008-09-02 2008-09-18 00:02:12 by wally8962
    [Gaussian] 【求助】混合基组的使用! (5/836) hshuaxue 2008-09-16 2008-09-17 22:50:48 by hshuaxue
    [Gaussian] [求助]关于计算方法的疑问 (3/371) nxf_2008 2008-09-17 2008-09-17 22:19:25 by sobereva
    [Gaussian] [求助]电子光谱中的Singlet-A和Singlet-E含义 10 (0/167) lindongcheng 2008-09-17 2008-09-17 18:00:33 by lindongcheng
    [Gaussian] [求助]关于GaussSum (5/415) ducer001 2008-09-16 2008-09-17 17:37:20 by mscic
    [Gaussian] 【求助】PCM计算溶剂化时，后两项一直不收敛，每次迭代结果几乎相同 (4/311) njuctchem 2008-09-17 2008-09-17 16:56:32 by njuctchem
    [Gaussian] 【求助】高手帮我计算一下这个，本人实验室条件有限 (5/559) liubohai2007 2008-08-30 2008-09-17 15:36:52 by liubohai2007
    [Gaussian] 【求助】高斯中使用PCM模拟溶剂化不收敛 (3/346) njuctchem 2008-09-12 2008-09-17 15:10:51 by njuctchem
    [求助] Materials explorer这个程序做分子动力学怎么样? (2/414) ustbmars 2008-06-24 2008-09-17 11:06:14 by suncosmic
    求一篇文献 (评阅-2) (金币≥4)(3/54) tianlangxingaa 2008-09-17 2008-09-17 10:22:30 by tianlangxingaa
    计算聚合热 (评阅-2) (0/101) kzx_33 2008-09-17 2008-09-17 09:51:17 by kzx_33
    [Gaussian] 【求助】请问高斯计算的基本步骤是什么 (6/773) 乐乐9138 2008-09-15 2008-09-17 09:31:04 by 乐乐9138
    [Gaussian] 【求助】Gaussian对操作系统有要求吗？ (4/414) xianweih 2008-09-16 2008-09-17 08:06:35 by quantum999
    [Gaussian] 求助 怎么设计两个离子之间的距离 3 (评阅-2) (0/113) ideal2007 2008-09-16 2008-09-16 23:37:42 by ideal2007
    [Gaussian] [求助]高斯如何计算 g-张量 (0/225) ducer001 2008-09-16 2008-09-16 21:42:29 by ducer001
    [Gaussian] 求助 团簇的问题 (评阅-2) (0/139) zhaideming 2008-09-16 2008-09-16 19:09:21 by zhaideming
    [Gaussian] 【求助】6-31g机组和过渡金属    ( 1 2 ) (11/780) xiaogang06 2008-09-02 2008-09-16 15:11:37 by spkeey
    [Gaussian] 【求助】L502出错了，在线亟待解决 (4/422) wanshidaji 2008-09-16 2008-09-16 11:37:11 by akikucoco
    [Gaussian] 请教高手6-31g 和3-21g (评阅-2) (3/682) xiaogang06 2008-08-27 2008-09-16 11:25:56 by spkeey
    [Gaussian] 求助 怎么进行BSSE校正？ (评阅-2) (7/334) ideal2007 2008-09-12 2008-09-16 11:15:34 by ideal2007
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