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    [热点] 国自然申请面上模板最新2026版出了吗? lice_1987 2026-01-15 刚刚
    [Gaussian] 能否用GAUSS计算自由基的活性和寿命 (0/181) slightshiner 2008-08-01 2008-08-01 04:31:59 by slightshiner
    【求助】有人做graphene or CNT simulation吗? (8/624) 素婕求学 2008-07-27 2008-08-01 01:17:59 by 素婕求学
    【求助】关于模拟盒和边界条件问题(硬着头皮继续问)    ( 1 2 ) (16/857) 素婕求学 2008-07-30 2008-08-01 00:55:54 by 素婕求学
    [Gaussian] 【求助】用B3LYP已经优化好了,但用BP86在502报错 (2/212) kathy2008 2008-07-30 2008-07-31 21:06:01 by kathy2008
    [Gaussian] 【求助】如何用Gaussian完成这个计算? 1 (3/427) ghcacj 2008-07-30 2008-07-31 09:33:27 by ghcacj
    [Gaussian] 【求助】PCM算溶剂效应出错 (3/245) Sunny608 2008-07-25 2008-07-31 09:00:02 by majun04
    [Gaussian] [求助]怎么做荧光光谱理论计算啊(在线请求帮助) (8/641) nxf_2008 2008-04-29 2008-07-31 01:28:33 by cyclohexane
    [Gaussian] [求助]急!怎么做荧光光谱的理论计算 3 (1/247) tracy_wangrui 2008-05-08 2008-07-30 21:35:06 by linzhongaiguo
    [Gaussian] [求助]如何得到金属团簇的磁矩 (0/272) qktscdx 2008-07-30 2008-07-30 21:11:09 by qktscdx
    [Gaussian] 【求助】寻找过渡态的问题 9 (1/161) flyinsky878 2008-07-29 2008-07-30 18:52:55 by 我不是马甲!
    [Gaussian] [关贴]一本Gaussian必备英文书 Exploring Chemistry With Electronic Structure Methods (3/396) python9527 2008-07-30 2008-07-30 17:23:02 by wxjbuilder
    gromacs的pull code简单教程 (4/429) gromacs 2008-07-10 2008-07-30 07:09:18 by liujianhua
    [Gaussian] 【求助】过渡态的虚频太小怎么办? (5/1492) python9527 2008-07-29 2008-07-29 21:37:10 by python9527
    [Gaussian] 【讨论】Gaussian牛人 (4/669) gylai_ustc 2008-07-29 2008-07-29 19:05:41 by madonion
    【求助】有自己编程算CNT或Graphene的嘛?急于求助中。。。。。。 (7/480) 素婕求学 2008-07-29 2008-07-29 14:44:58 by 素婕求学
    [Gaussian] 【求助】高斯算激发态 5 (7/892) flyinsky878 2008-07-26 2008-07-29 10:46:41 by beefly
    [Gaussian] [求助】使用UB3LYP方法计算激发态的时候,关键词就是这个吗? (3/437) lixiaona158 2008-07-28 2008-07-29 09:17:04 by lxmn
    [Gaussian] 【求助】做Ru配合物激发态结构优化时第一激发波长过长? 10 (3/309) lixiaona158 2008-07-23 2008-07-29 08:23:34 by lixiaona158
    [Gaussian] 【求助】计算溶剂化出现L301错误 7 (4/481) sxllgaoli898 2008-07-28 2008-07-28 21:04:32 by sxllgaoli898
    [Gaussian] [ 求助]计算分子的偶极矩!! (6/1008) 黄随便 2008-07-05 2008-07-28 17:52:42 by kzx_33
    [Gaussian] 【求助】基组的选择! (5/559) 虚谦 2008-07-14 2008-07-28 16:00:03 by yzhhlq_1983
    [Gaussian] 【求助】关于高斯计算拉曼频率的问题 (1/292) ppshanshanqiu 2008-03-04 2008-07-28 11:07:45 by ljx410504
    [求助]树枝状大分子动力学模拟之建模问题 (7/669) yytsnake 2008-04-14 2008-07-27 18:34:26 by zjlhjun
    TRIPOS.SYBYL.V8.0.LINUX下载 (11/1752) youmufeng 2008-06-18 2008-07-27 18:17:14 by yumenzhishen
    [Gaussian] 【求助】SCF Done 对应的能量振荡如何处理 (8/776) kathy2008 2008-06-29 2008-07-27 11:12:37 by kongmhz
    【求助】用castep计算CNTs储氢吸附能的建模问题 (0/197) 378287892 2008-07-27 2008-07-27 09:51:47 by 378287892
    硬盘安装linux    ( 1 2 ) (评阅+4) (12/862) wsgchem 2008-03-11 2008-07-27 07:01:04 by liujianhua
    [Gaussian] [求助]周期结构体现优化问题 10 (3/427) ghzhong 2008-07-25 2008-07-26 14:27:23 by ghzhong
    [Gaussian] [求助]铂原子RECP的赝势基组的意义 (5/894) codyypj 2008-04-06 2008-07-26 11:37:18 by sdjgdu
    [Gaussian] 【求助】在gaussian计算能量值E,H,G时如何计算其它温度和压力下的能量值啊 (5/707) kongmhz 2008-07-24 2008-07-26 08:56:33 by kongmhz
    [Gaussian] [求助]GO3计算过程出错 (3/331) liujianhua 2008-07-25 2008-07-26 05:25:00 by jjf_sxnu
    [Gaussian] [求助]单重-三重激发跃迁的吸收光谱 (2/197) huilaoshu999 2008-07-25 2008-07-25 23:01:19 by beefly
    【求助】ACCELRYS.DISCOVERY.STUDIO.V1.6.BLAST.DATABASE下载 (0/186) shuye2002 2008-07-25 2008-07-25 22:15:32 by shuye2002
    [Gaussian] 【求助】哪个键级好? (4/411) jghe 2008-07-22 2008-07-25 21:12:59 by jghe
    [Gaussian] 【求助】优化出错了 7 (6/682) zhaohuxian 2008-07-08 2008-07-25 17:50:44 by yuanqh_2006
    [Gaussian] [求助]ClC GeCl作图问题(C Ge键为三重键) 1 (7/498) huilaoshu999 2008-07-13 2008-07-25 17:36:19 by huilaoshu999
    [求助]力场参数中如何constraint键 (2/116) suny2005 2008-06-28 2008-07-25 17:01:22 by qiaobf
    [Gaussian] 【求助】关于结构优化,能量计算以及核磁计算 (4/584) 电子云 2008-07-21 2008-07-25 16:27:08 by majun04
    【求助】关于gromacs处理如何氢键的? (5/506) jdy19862002 2008-05-02 2008-07-25 16:24:27 by qiaobf
    【求助】Gromacs 的并行计算 (6/374) youmufeng 2008-07-02 2008-07-25 16:22:46 by qiaobf
    [Gaussian] 【求助】如何确定分子中原子间是否成键? (6/918) jghe 2008-07-19 2008-07-25 16:16:43 by majun04
    [Gaussian] 怎样计算Gaussian软件不自带的溶剂效应呢 (评阅-2) (5/410) lmxue 2008-06-09 2008-07-25 16:00:43 by majun04
    [Gaussian] [求助]过渡态想到的成键振动虚频总是会被消掉,为什么啊? (0/130) jrayty 2008-07-25 2008-07-25 15:29:06 by jrayty
    [Gaussian] 【求助】燃烧热的理论计算 19 (8/1130) suntao1982 2008-07-23 2008-07-25 15:12:20 by moueor
    [Gaussian] 【求助】虚频对应的振动坐标问题 (2/206) sxllgaoli898 2008-07-24 2008-07-24 21:15:47 by sxllgaoli898
    [Gaussian] 【求助】我是Gaussian的初学者,有问题请教各位…… (7/772) Tom_LXD 2008-07-24 2008-07-24 18:29:03 by Tom_LXD
    [Gaussian] 【求助】请教一个关于产生*.gjf文件时的问题 (1/158) zhou_43 2008-07-24 2008-07-24 17:26:34 by 虚谦
    [Gaussian] 建议大家贴一下gaussian for linux成功配置给后来人(我先,希望能按我的标准) (5/505) jove1782 2008-06-21 2008-07-24 16:27:22 by blackwind
    [Gaussian] 【求助】高斯算激发态 9 (2/176) flyinsky878 2008-07-23 2008-07-24 09:09:33 by flyinsky878
    求助,合金中原子的运动轨迹 (0/87) gwyszb 2008-07-24 2008-07-24 00:53:32 by gwyszb
    [Gaussian] [求助]问介电常数和极化率的关系式? (2/296) lcl211 2008-07-23 2008-07-23 22:07:38 by wxjbuilder
    [Gaussian] [求助]在windows系统下使用Gaussian如何充分利用双核cpu    ( 1 2 ) (14/1800) wangliyun 2008-07-10 2008-07-23 21:28:48 by madonion
    分子动力学模拟的若干基础应用和理论 (9/891) homeboyzb 2008-03-06 2008-07-23 21:21:17 by childsliu
    【求助】gromacs的一个小问题 (4/363) foradun 2008-07-22 2008-07-23 17:32:44 by foradun
    [Gaussian] 【求助】请教一个计算能连问题 (0/73) yuhuobuku 2008-07-23 2008-07-23 15:11:46 by yuhuobuku
    [Gaussian] [求助]优化normal termination? (5/194) zhangji3013 2008-07-21 2008-07-23 11:37:49 by zhangji3013
    [Gaussian] [求助] 一个概念弄得我快晕了,谁来帮我一下 (5/427) zjy1818 2008-07-21 2008-07-23 10:49:37 by qtzhou
    [Gaussian] 【求助】有谁在做第五、六、七、周期的过渡金属元素 1 (1/183) 深海小妖 2008-07-22 2008-07-23 10:02:04 by zhangfq7112
    『求助』Kronecker delta是什么? (1/92) panjunxing 2008-07-16 2008-07-22 19:04:22 by coolrainbow
    [Gaussian] [求助]C Ge间能否形成三重键 5 (1/82) huilaoshu999 2008-07-22 2008-07-22 16:32:28 by huilaoshu999
    Molecular Dynamics 教程 (5/332) lixxyyzzz 2008-04-29 2008-07-22 10:40:18 by panda_wendao
    [Gaussian] [求助]Gaussian03几个Windows版本的区别 (2/387) xufund 2008-07-22 2008-07-22 09:49:07 by zzgyb
    【求助】Autodock生成dlg转换成pdb后,如何将其中不同构型分开。 (0/123) xingyun5182 2008-07-21 2008-07-21 18:26:41 by xingyun5182
    [Gaussian] [求助]gaussian 计算出错 (3/602) sky309 2008-07-20 2008-07-21 11:47:07 by hairan
    [Gaussian] 【求助】如何计算季铵盐上N原子的电荷?    ( 1 2 ) (10/1352) wanggang-301 2008-07-05 2008-07-21 10:27:39 by wanggang-301
    [Gaussian] 请教:结构优化、能量计算和核磁计算 (评阅-2) (1/276) 电子云 2008-07-20 2008-07-20 15:48:48 by wxjbuilder
    [Gaussian] [求助]电子密度计算出错 (0/150) sdjgdu 2008-07-20 2008-07-20 11:10:33 by sdjgdu
    [求助]Autodock对接结果Reference RMSD过大怎么办?    ( 1 2 ) (10/1631) xingyun5182 2008-07-14 2008-07-20 09:46:30 by xingyun5182
    [Gaussian] [求助]Gauss开壳层优化不收敛的问题? (4/499) spkeey 2008-07-16 2008-07-18 22:04:33 by xjian2046
    [Gaussian] [求助] k=1-(1/24)(hv/kt) (4/309) xjian2046 2008-07-16 2008-07-18 21:51:54 by xjian2046
    【求助】流体密度如何查得 (2/113) saitou 2008-07-07 2008-07-18 15:23:48 by 想念你的歌27
    [Gaussian] 【求助】用高斯算铱配合物的结构优化 (2/173) njiview 2008-07-16 2008-07-17 20:53:01 by suntao1982
    [Gaussian] 【求助】溶剂化,输入文件错误在哪里?    ( 1 2 ) (10/676) majun04 2008-07-17 2008-07-17 17:29:00 by majun04
    【求助】xleap里面末端氧OXT不认识怎么办? (0/75) jissrain 2008-07-17 2008-07-17 14:34:43 by jissrain
    [Gaussian] [求助]L1002出错 (0/136) 百合189 2008-07-17 2008-07-17 11:35:53 by 百合189
    『求助』 KRONECKER DELTA (0/65) panjunxing 2008-07-17 2008-07-17 10:16:40 by panjunxing
    [Gaussian] [求助]NBO分析 对待开壳层和闭壳层的结果可以相互比较吗? (0/248) spkeey 2008-07-16 2008-07-16 23:19:00 by spkeey
    [Gaussian] 【求助】请问SCRF=(IEFPCM,Read)命令后面要给那些参数? (2/195) majun04 2008-07-16 2008-07-16 21:57:52 by majun04
    [Gaussian] [关贴]【求助】替zhanghh1984求助:gaussian计算完了chk文件怎么在Gaussview中打不开    ( 1 2 ) (16/1014) zangtom 2008-07-05 2008-07-16 20:48:31 by wxjbuilder
    [Gaussian] 【求助】采用溶剂模型是否要使用弥散函数(急) (6/1057) majun04 2008-07-13 2008-07-16 13:05:17 by majun04
    [Gaussian] 《求助》关于自由度的问题 (4/296) 忘尘天空 2008-07-15 2008-07-16 11:31:58 by wxjbuilder
    【请教】那位大哥大姐帮忙计算下偶极矩? (评阅-2) (1/148) chflea 2008-05-04 2008-07-16 11:07:05 by cxl1379
    请教一个关于键长资料的问题 (评阅-2) (3/317) yangyuhong 2008-07-12 2008-07-16 11:00:37 by yangyuhong
    [Gaussian] 高斯强人进来下 (评阅-2) (5/523) szhuyong1983 2008-07-15 2008-07-16 10:20:29 by szhuyong1983
    [Gaussian] 【求助】关于键伸缩和角变力常数的计算 10 (0/128) loser2007 2008-07-16 2008-07-16 10:02:12 by loser2007
    【讨论】第一原理计算的后处理问题 (评阅+3) (2/141) xhsh 2008-07-09 2008-07-16 07:57:01 by freeflyheu
    [Gaussian] 【求助】请教几个问题 (2/126) yuhuobuku 2008-07-15 2008-07-15 22:16:38 by jghe
    [Gaussian] 求助:关于激发态的优化 (评阅-2) (2/200) ppshanshanqiu 2008-05-05 2008-07-15 16:11:28 by tsihu
    [Gaussian] 【求助】关于超极化率 (3/765) zhaohuxian 2008-07-15 2008-07-15 16:00:02 by sandf
    [Gaussian] 【求助】请教一个作图问题(已完成) (3/315) wanshidaji 2008-07-14 2008-07-15 15:52:50 by tsihu
    [关贴]【求助】怎么建立一个六方密排的晶体结构? 5 (3/326) gamma337 2008-07-11 2008-07-15 14:55:52 by honghuzlj
    【求助】求Spartan V112 的License文件 (0/179) achuner 2008-07-15 2008-07-15 10:53:06 by achuner
    【求助】关于Discover中的对关联函数问题 (1/92) fspdlh 2008-07-14 2008-07-15 08:34:28 by fspdlh
    [Gaussian] [求助】金属轨道成分分布疑问? (6/315) lixiaona158 2008-07-09 2008-07-14 23:27:56 by lxmn
    [Gaussian] 【求助】帮忙看一个输入文件的问题出在哪里 (5/310) majun04 2008-07-12 2008-07-14 22:14:22 by majun04
    [Gaussian] [求助】 关于频率计算出错 (3/374) lixiaona158 2008-05-19 2008-07-14 21:46:59 by wxjbuilder
    [Gaussian] [求助]请问如何用gaussian来预测分子的红外光谱 2 (7/1173) blackwind 2008-06-12 2008-07-14 17:58:56 by huilaoshu999
    [Gaussian] [求助] 怎么用半经验法来计算最高占有轨道能和最低空轨道? (评阅-2) (3/349) kakaxisensee 2008-07-14 2008-07-14 16:56:30 by wanshidaji
    [Gaussian] 【求助】为什么我计算的核磁看不到图 2 (0/133) zhangrobber 2008-07-14 2008-07-14 16:13:28 by zhangrobber
    【求助】关于frcmod文件中参数的含义 2 (0/59) jissrain 2008-07-14 2008-07-14 15:43:02 by jissrain
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