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    [热点] 体制内长辈说体制内绝大部分一辈子在底层,如同你们一样大部分普通教师忙且收入低 瞬息宇宙 2026-02-22 刚刚
    本人想研究某些溶剂在不同温度压力的特性。不知道用什么软件好 (0/122) tpp001 2007-12-19 2007-12-19 21:21:02 by tpp001
    中科院金属研究所急招从事理论计算研究人员 (评阅+3) (6/559) 沙漠海 2007-12-14 2007-12-19 20:12:39 by rainbot
    [Gaussian] 求助: 使用QCISD方法时,出现 writwa 错误 1 (7/477) visionary 2007-12-17 2007-12-19 10:20:56 by lizhfe2003
    请问dl-poly中MSD与温度的曲线怎么得到呢? (0/219) niansanlang 2007-12-17 2007-12-17 15:54:46 by niansanlang
    求助(分子力学资料) (0/144) tjbj 2007-12-17 2007-12-17 00:55:08 by tjbj
    [Gaussian] 请教个高斯问题计算频率的时候,程序经常会无故终止? (5/1338) hdh912 2007-11-19 2007-12-16 13:42:17 by wonderflyer
    什么是EAM 势? (8/1449) goalry 2007-12-09 2007-12-15 13:34:47 by lei0736
    关于蒙特卡罗原理的一个课件 (1/340) qftian 2007-12-14 2007-12-14 12:46:03 by 小红豆
    [其他] 大家是怎么建立层状模型的?【完毕】 3 (4/458) goalry 2007-12-13 2007-12-14 11:52:05 by lei0736
    求助:急需用materials explorer做的文章    ( 1 2 ) 169 (18/946) csfn 2007-12-12 2007-12-13 03:34:33 by wuchenwf
    使用AMBER做分子动力学模拟应该使用哪种温度耦合算法? (2/558) alwens 2007-12-12 2007-12-12 22:41:15 by linxi1454
    [Gaussian] 用pcm模型优化结构出现能量振荡 (1/366) tpp001 2007-12-11 2007-12-12 10:02:48 by wonderflyer
    分子动力学技术交流 (评阅+1) (3/379) goalry 2007-12-10 2007-12-11 14:37:37 by y1ding
    求助材料计算、模拟高手 (2/238) hangruiqiang 2007-12-08 2007-12-08 21:34:02 by zhxd86
    [Gaussian] gaussview中的红外谱图输出 (2/409) 36du 2007-12-07 2007-12-08 08:34:28 by 36du
    [Gaussian] gaussian打开文件出错 (2/634) 36du 2007-12-07 2007-12-07 19:54:20 by 36du
    请搞计算的朋友多多指教 (4/491) loki.y 2007-09-25 2007-12-07 18:16:49 by luai071
    [Gaussian] 请教gauss计算结果可靠性的问题 (5/507) jun_2523 2007-09-18 2007-12-04 15:56:46 by 悠悠958
    [Gaussian] 求一份gauss资料电子版 (5/366) jun_2523 2007-11-16 2007-12-04 13:00:16 by oulihui666
    [Gaussian] guassian 计算时物质的状态是什么? (4/471) abin21 2007-12-03 2007-12-03 19:17:08 by abin21
    过渡态--判断某种化学反应能否进行? (6/579) lhblhb_0 2007-11-20 2007-12-03 18:55:22 by lhblhb_0
    建议介绍有关化学理论计算、模拟方面的相关知识 (3/439) tfwd2007 2007-10-02 2007-12-03 12:51:08 by tfwd2007
    [Gaussian] 请教高斯计算的有关问题 18 (3/778) wanshidaji 2007-11-30 2007-12-01 11:12:21 by wanshidaji
    请问:化学反应中放出的热量用什么计算呀 (5/896) shyang 2007-11-28 2007-11-30 10:13:18 by coolcj
    强烈建议新增“计算科学”的版块 (6/285) nanoeer 2007-11-26 2007-11-27 09:29:30 by loappleve
    各能量到底是什么含义 (2/310) lhblhb_0 2007-11-26 2007-11-26 14:42:39 by 小红豆
    [Gaussian] 请教如何读取HOMO和LUMO (6/1065) protein_2007 2007-11-18 2007-11-20 08:57:22 by protein_2007
    求助:MOPAC优化阳离子程序问题    ( 1 2 3 ) (25/952) njut007 2007-11-02 2007-11-04 13:03:12 by njut007
    [Gaussian] 求助gauss内存问题 (4/443) syy-0209 2007-10-19 2007-10-19 19:08:34 by 小红豆
    STERIMOL 描述符的计算 (2/250) snoopyzhao 2007-10-16 2007-10-17 06:52:54 by snoopyzhao
    [Gaussian] 求助,谁能告诉我哪里有Gaussian的视频教学 (2/423) ccj_jane 2007-10-11 2007-10-12 16:19:50 by yintangxu82
    求教:哪位知道用MS计算表面活性剂力场怎么算,用什么模块啊 5 (0/138) loser2007 2007-10-09 2007-10-09 14:55:51 by loser2007
    [Gaussian] 问g03计算uv-vis光谱 (4/898) gggggdxn 2007-09-28 2007-10-02 17:18:27 by 小红豆
    [Gaussian] 我想知道在link1中算频率时scrf(pcm,read)要不要加上去啊 (2/283) tpp001 2007-09-29 2007-09-30 14:51:03 by gggggdxn
    [Gaussian] 关键词 scrf=PCM 能否用于结构的优化 (4/542) tpp001 2007-09-29 2007-09-29 16:39:18 by gggggdxn
    有关GAMESS的疑惑    ( 1 2 ) 2 (11/919) syy-0209 2007-05-18 2007-09-26 22:56:15 by suntao1982
    [Gaussian] 请问G03并行cluster该怎样安装,谢谢!! (4/509) suntao1982 2007-09-26 2007-09-26 22:30:37 by yalefield
    [Gaussian] 请教高斯出错解答(硬盘大小) (3/366) xiaokeaini83 2007-09-26 2007-09-26 09:25:24 by xiaokeaini83
    [Gaussian] 求助,谁能告诉我哪里有Gaussian的视频教学 (3/799) ccj-jane 2007-09-25 2007-09-25 17:24:25 by 王孝仕
    [Gaussian] 求助,怎么用gaussian算频率随温度压力的变化趋势 (6/587) tpp001 2007-09-21 2007-09-25 14:38:46 by tpp001
    [Gaussian] 请教gauss计算反应过渡态的问题 (3/678) jun_2523 2007-09-20 2007-09-22 10:50:04 by ztt06
    求助:关于量子化学计算的基础问题(高手请进)!!! (5/555) leonardocode 2007-09-17 2007-09-21 20:47:04 by xiao7
    [Gaussian] g03w B.01版本中,叶立德型有机化合物计算优势构象基组选择    ( 1 2 ) (评阅+2) (16/1390) scjiang 2007-04-30 2007-09-21 10:56:44 by leonardocode
    [Gaussian] Gaussian计算结果中的几种能量到底区别在哪? (4/937) icerain001 2007-09-16 2007-09-17 17:17:18 by leonardocode
    氢键(material studio)画图分析求助!! (3/639) keanuonly 2007-08-07 2007-08-07 16:46:21 by keanuonly
    请问 怎么通过高斯频率计算求的分子内具体某键的伸缩振动频率 (2/236) masterbug 2007-08-05 2007-08-06 09:56:18 by masterbug
    [Gaussian] Gaussian计算中分子总能量各项的意义 (+2.5) (评阅+1) (金币≥5)(8/613) 小红豆 2006-03-20 2006-11-03 14:34:23 by liu_dong88
    [Gaussian] 如何阅读高斯的计算输出文件 (+1.5) (评阅+2) (金币≥5)(6/776) 小红豆 2006-03-20 2006-10-31 13:31:23 by wsq402
    [Gaussian] Gaussian常见问题分析 (金币≥5)(2/388) 小红豆 2006-03-21 2006-10-31 01:17:01 by suweian79
    [Gaussian] Gaussian并行计算的简单实现 (评阅+3) (金币≥5)(2/403) 小红豆 2006-03-21 2006-10-31 01:16:06 by suweian79
    [Gaussian] 量子化学计算的一般性规则的验证 (评阅+4) (金币≥5)(4/342) 小红豆 2006-03-20 2006-10-31 01:14:45 by suweian79
    [Gaussian] Gaussian中分子的几何构型 (评阅+6) (2/862) 小红豆 2006-03-21 2006-10-31 01:14:10 by suweian79
    HyperChem Release 7.52 (+1.25) (评阅+1) (4/554) Maggio 2006-08-28 2006-09-06 12:15:35 by Maggio
    [Gaussian] Gaussian计算后各个轨道上的电子数怎样确定呀? (+1.5) (3/498) hnthdht 2006-07-28 2006-08-14 11:43:34 by 啄木鸟2006
    [Gaussian] 请教高斯计算后如何话分子前沿轨道图 (+1) (6/823) houwjun 2006-08-01 2006-08-02 19:35:41 by alicew
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