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[热点] 已编辑 DonYankess 2026-01-18 刚刚
[Gaussian] [已完结]请问我优化好结果后，C-C单键键长为1.64958，怎么在GView中显示不出它们的连接呀？ (6/1160) woxiangfei 2012-06-17 2012-06-20 10:36:40 by cjl1761
[量化图形 ] [已完结]急问高人！origin中多峰拟合的半锋宽是多少？ (3/1479) zzl7337 2012-06-20 2012-06-20 09:47:25 by gmy1990
[ADF/Dal ] [已完结]adf：没有那个文件或目录 十万火急求助！ (2/463) mmmy007 2012-05-24 2012-06-20 09:04:51 by mmmy007
[Gaussian] [已完结]文件生成问题 (7/436) 119243775 2012-06-19 2012-06-20 00:06:41 by 119243775
[Gaussian] [已完结]氮氮单键和双键的键能值是多少？ (0/1944) liangyh 2012-06-19 2012-06-19 20:15:56 by liangyh
[Gaussian] [已完结]Gaussview 中如何显示偶极矩的方向 (2/5125) anna-80 2012-06-19 2012-06-19 16:05:41 by anna-80
[Molpro/ ] [已完结]casscf中轨道的调整 (1/1395) yqzhang6518 2011-06-21 2012-06-19 13:05:59 by 左手疗伤
[Gaussian] [已完结]高斯03 Pt采用LANL2TZ 基组 应怎样写输入文件 (3/2653) juty136 2012-06-19 2012-06-19 11:44:01 by juty136
[Gaussian] [已完结]激发态之间的跃迁偶极矩 (6/1268) superrice 2012-06-18 2012-06-19 11:05:36 by superrice
[NBO/AIM] [已完结]溶剂化状态下可否进行AIM和NBO分析？ (1/601) vigaryang 2012-06-17 2012-06-18 20:01:04 by xjiao
[Gaussian] [已完结]求教如何运用第一性原理计算2离子间势能 (0/266) zx2456 2012-06-18 2012-06-18 10:57:46 by zx2456
[Gaussian] [已完结]【求助】Mulliken atomic spin densities的正负说明什么问题？ (7/2407) loovfnd 2012-06-11 2012-06-16 08:43:44 by zhou2009
[Gaussian] [已完结]双原子分子势 (4/873) trivia 2012-06-14 2012-06-15 09:28:55 by trivia
[量化图形 ] [已完结]如何画出这种金属蛋白的结构图 (5/1686) hee_csu 2012-06-12 2012-06-15 04:09:39 by xuxm03
[Gaussian] [已完结]irc验证的问题 (1/490) 至秦helen 2012-06-14 2012-06-14 19:28:45 by zhangji3013
[Gaussian] [已完结]想问下IRC的全称是什么谢谢了 (1/3142) zhaoyxcas 2012-06-14 2012-06-14 14:51:38 by zdgclf
[Gaussian] [已完结]计算得到的Log文件打得开，但是chk老是打不开 (6/1352) zyj8119 2012-06-12 2012-06-14 13:14:06 by lishijunzong
[文章故事] [已完结]静电势的计算及描述 (2/945) yanggang-0 2012-06-07 2012-06-14 09:48:54 by yanggang-0
[Gamess/ ] [已完结]用GAMESS进行QM/MM运算时报错 (0/415) Nibelungen 2012-06-12 2012-06-14 09:28:54 by Nibelungen
[Gaussian] [已完结]TD计算的紫外吸收光谱强度可信么？ (9/2956) chenmisc 2011-12-20 2012-06-13 20:17:05 by yanglina062
[Gaussian] [已完结]创建.chk文件 (8/1219) sdzccww 2012-06-11 2012-06-13 16:17:42 by kaegi
[Gaussian] [已完结]BDE值计算    ( 1 2 ) (12/2712) 119243775 2012-06-11 2012-06-13 11:23:35 by 119243775
[Gaussian] [已完结]H键计算中的溶剂模型 (0/239) phbgp 2012-06-12 2012-06-13 10:06:02 by phbgp
[HyperCh ] [已完结]求助，编译Nwchem 总一在一个地方出错：DMatrix-mpi.F (6/1639) alan8410 2012-06-11 2012-06-13 09:55:54 by jove1782
[其他] [已完结]discharge flow-mass spectrometer怎么翻译 (2/290) lixiaocat 2012-06-10 2012-06-13 09:17:35 by lixiaocat
[Gaussian] [已完结]关于IRC验证的问题 (3/828) 至秦helen 2012-06-12 2012-06-13 07:10:39 by lishijunzong
[其他] [已完结]请高手指点，关于水分子团簇 (1/771) torz 2012-06-09 2012-06-12 23:48:43 by 清清零
[Gaussian] [已完结]非谐性频率计算 (4/1178) liudiwen 2012-06-09 2012-06-12 10:59:01 by liudiwen
[Gaussian] [已完结]gaussian计算过渡态，用qst2算出过渡态，并IRC后，还需要再用opt=TS算一下吗？ (1/503) flyingfish00 2012-06-10 2012-06-12 10:38:27 by meteoric30
[其他] [已完结]求助，请问液态溶液分子碰撞会有多大能量呢？    ( 1 2 ) (10/867) xiemin8761 2011-11-12 2012-06-12 06:19:58 by liujiangping
[Gaussian] [已完结]乙腈水解反应的过渡态，出现多个虚频，怎么办？ (0/391) aywater 2012-06-10 2012-06-11 22:07:02 by aywater
[Gaussian] [已完结]多大的速率常数反应能发生 (0/284) dingniu2 2012-06-11 2012-06-11 22:00:26 by dingniu2
[Multiwfn] [已完结]MultiWFN想要生成用于NBO分析的cub时不能载入.37文件 (3/1227) lightme36 2012-06-08 2012-06-11 18:15:35 by lightme36
[Gaussian] [已完结]【求助】扭转振动与弯曲振动可以是同一个虚频吗？ (5/983) 慢三儿 2012-06-06 2012-06-11 15:10:35 by kaegi
[NBO/AIM] [已完结]NBO计算出错 (2/484) liupeng0917 2011-11-14 2012-06-11 11:49:15 by liupeng0917
[NBO/AIM] [已完结]两原子间出现(3,-3)关键点和两个（3，-1）关键点，如何处理？ (4/1085) lixiaoyan326 2012-06-04 2012-06-11 08:29:36 by lixiaoyan326
[Gaussian] [已完结]求（高斯03或09）linux32位 (7/1474) lqcata 2011-12-28 2012-06-11 07:46:18 by lqcata
[其他] [已完结]请问学长们2011年影响因子IF 为多少？另外问问，在几区？发个依据给我，谢谢 (3/1038) onetenor 2012-06-10 2012-06-10 21:24:29 by sesame_oil
[Gaussian] [已完结]关于吸收光谱的计算与绘制    ( 1 2 ) (11/2443) kathy2008 2012-05-28 2012-06-10 16:20:08 by gmy1990
[量化新手 ] [已完结]高斯计算双原子分子势能函数，如何控制原子的能级以获得正确离解能？ (1/758) 双胜街 2012-06-09 2012-06-10 06:37:37 by beefly
[Gaussian] [已完结]反应速率大小 (8/1320) 源丽 2012-06-06 2012-06-09 18:43:44 by arsc
[Gaussian] [已完结]高手指教一下自定义基组，谢谢 (1/397) 行云流水cs 2012-06-09 2012-06-09 18:00:01 by 飘逸110
[其他] [已完结]请帮忙看下审稿意见中的一句话 (1/382) vigaryang 2012-06-08 2012-06-09 09:43:58 by abing_1981
[Gaussian] [已完结]ONIOM 模型的选择性优化 (1/696) 极乐禅宗 2012-06-07 2012-06-09 09:43:15 by 极乐禅宗
[Gaussian] [已完结]如何在高斯输出文件中查看一个稳定体的自由度 (0/236) dingniu2 2012-06-08 2012-06-09 09:42:54 by dingniu2
[Gaussian] [已完结]关于自定义基组 (1/903) 316087021 2012-06-08 2012-06-09 09:11:59 by nyzhaoyin
[其他] [已完结]求两个化学反应的活化能及化学反应速率常数 (0/368) 博士僧 2012-06-08 2012-06-09 09:11:28 by 博士僧
[Gaussian] [已完结]加入溶剂化模型后ΔG变化太大    ( 1 2 3 ) (20/3353) beipiao616 2012-03-15 2012-06-08 18:23:28 by sduzhaoyyang
[其他] [已完结]DFTB在Gaussian中的使用方法 (6/1777) israelxi 2012-01-06 2012-06-08 09:39:50 by jesute
[Gaussian] [已完结]计算染料敏化太阳能电池材料的电子寿命 (2/450) 梦623 2012-06-06 2012-06-07 21:38:00 by gmy1990
[Gaussian] [已完结]gaussian运算出错，贴出log和输入文件求高手给指点一下 (9/2029) 六世之爱 2012-06-06 2012-06-07 21:06:31 by superrice
[量化新手 ] [已完结]gaussrate 计算结果有虚频怎么办 (4/1150) llhhvhnh 2011-06-21 2012-06-07 14:53:47 by llhhvhnh
[Gaussian] [已完结]如何从晶体的化学含量推导化学式，原子结构坐标 (4/488) lyl0514 2012-06-04 2012-06-07 10:14:30 by lyl0514
[Gaussian] [已完结]gaussion优化结构出现l502错误 (4/1940) jackson520 2012-06-06 2012-06-07 09:33:55 by jackson520
[其他] [已完结]美国化学会的参考文献格式是什么 (5/3660) hxtlc 2012-06-05 2012-06-07 08:52:23 by hxtlc
[Gaussian] [已完结]求助高斯计算的矫正因子，就是scale矫正因子！ (7/1323) Captain-Jack 2012-06-02 2012-06-07 08:48:46 by Captain-Jack
[其他] [已完结]delphi得出来的格点电荷单位，高斯cubegen 得出来的静电势的单位问题 (1/570) liyongxiu 2012-06-02 2012-06-06 14:35:02 by liyongxiu
[量化图形 ] [已完结]新手问一下，这种势能面通常是用什么软件画的？多谢。 (8/2237) flyingfish00 2012-06-04 2012-06-06 12:17:57 by duqian1983
[Gaussian] [已完结]含有过度金属的反应速率计算 (3/466) 源丽 2012-06-05 2012-06-06 10:49:15 by arsc
[Gaussian] [已完结]安装了较新的内核 发生段错误 吐核 怎么办？ (1/1072) oyljw 2012-06-05 2012-06-06 07:49:29 by abbott
[Gaussian] [已完结]Gaussian频率计算，如何加温度？    ( 1 2 ) (13/3082) 晓玉儿 2012-05-14 2012-06-05 21:57:50 by 晓玉儿
[Gaussian] [已完结]如何计算molecular surface area (3/932) bizi294 2012-06-04 2012-06-05 21:34:10 by ltscu
[量化新手 ] [已完结]有机物的构象 (0/287) B612 2012-06-05 2012-06-05 21:01:03 by B612
[其他] [已完结][关贴]酮式与烯醇式结构的困扰~~~ (7/3287) ghyyhl 2012-04-30 2012-06-05 20:25:04 by denghui2226
[量化图形 ] [已完结]有没有知道这图是用什么可视化软件编辑出来的 (4/710) killer287612 2012-06-05 2012-06-05 18:52:42 by killer287612
[Gaussian] [已完结]高斯09寻找过渡态，急需帮助，十分感谢 (6/2604) 浅秋0321 2012-06-02 2012-06-05 17:39:58 by scottfreedom
[HyperCh ] [已完结]Intel全平台成功编译NWChem但.nwchemrc造成报错 (1/624) jove1782 2012-06-04 2012-06-05 17:27:52 by jove1782
[Gaussian] [已完结]在执行路径中加了Opt(maxcycle=N)为什么计算迭代次数仍然没增加 (3/1532) jdztcxy 2012-06-05 2012-06-05 17:07:41 by 书万里
[ADF/Dal ] [已完结]求ADF可视化界面 (4/818) grape_0805 2012-05-30 2012-06-05 15:29:08 by wntc
[Gaussian] [已完结]关于节点上运行的报错求解 (2/440) Siriusgoul 2012-06-01 2012-06-05 11:44:29 by rebeccamee
[Gaussian] [已完结]高斯输入错误 (8/585) jwell 2012-06-04 2012-06-05 10:48:50 by jwell
[其他] [已完结]关于多极矩 (1/997) xyj880506 2012-06-03 2012-06-05 08:22:19 by sobereva
[Gaussian] [已完结]请问如何计算lewis酸性 (2/751) boylc789 2012-06-01 2012-06-04 22:08:29 by ustc
[量化图形 ] [已完结]为什么用GaussView 3.07画的图现在打不开了？ (8/1577) baixian13 2012-05-31 2012-06-04 21:09:37 by baixian13
[Gaussian] [已完结]求助NBO (2/309) B612 2012-06-04 2012-06-04 16:42:11 by B612
[Linux应 ] [已完结]linux 系统上的数据怎么通过 局域网 转移到其他电脑上    ( 1 2 ) (14/1694) 学员94tPwG 2012-06-01 2012-06-04 15:05:13 by q1036210267
[Gaussian] [已完结]amu1/2是什么单位 (1/914) dingniu2 2012-06-04 2012-06-04 14:14:52 by arsc
[HyperCh ] [已完结]请教UNIX下安装NWCHEM (评阅+50) (8/1862) handsome_yj 2011-08-16 2012-06-04 07:29:36 by nwwolfchj
[Gaussian] [已完结]求ovgf (2/786) B612 2012-06-02 2012-06-03 11:09:59 by B612
[Gaussian] [已完结]高斯计算fchk文件怎么转化为chk文件 (2/1825) 源丽 2012-06-02 2012-06-02 17:18:01 by yjcmwgk
[Gaussian] [已完结]高斯09寻找过渡态，急需帮助，十分感谢 (0/861) zhouru0630 2012-06-02 2012-06-02 15:45:23 by zhouru0630
[Gaussian] [已完结]IRC 结果分析    ( 1 2 3 4 ) (30/2002) ellemiu 2012-05-18 2012-06-02 05:33:31 by necturnal
[Gaussian] [已完结]求gaussian计算反应速率常数，指前因子方法。    ( 1 2 3 ) (25/5732) herarysara 2011-09-19 2012-06-02 05:26:50 by arsc
[Gaussian] [已完结]单点能 出错 (4/557) 源丽 2012-05-30 2012-06-01 23:57:40 by 源丽
[Gaussian] [已完结]一个gjf文件，总是pending,各位帮我看看是什么问题？    ( 1 2 ) (16/1715) zyj8119 2012-05-31 2012-06-01 22:01:06 by zyj8119
[Gaussian] [已完结]如何计算酶反应过渡态 (6/1531) muxiachuixue 2012-01-11 2012-06-01 20:37:00 by dragontj
[Gaussian] [已完结]关于计算过渡态能垒的问题~~~急~~~跪求~~~ (3/1170) 2010000174 2012-06-01 2012-06-01 19:24:45 by rebeccamee
[ChemOff ] [已完结]chem3D 模拟分子IR Raman光谱图 (1/1232) soloking 2012-05-31 2012-06-01 18:13:23 by soloking
[Gaussian] [已完结][关贴]win7怎么对高斯09批处理 (0/209) 飞行鸟 2012-06-01 2012-06-01 10:33:37 by 飞行鸟
[Gaussian] [已完结]求助有关热力学高斯问题 (3/480) 119243775 2012-05-31 2012-06-01 10:22:21 by kaegi
[Gaussian] [已完结]为啥大分子用高斯半经验法无法进行最小能量计算？？ (1/514) jdztcxy 2012-06-01 2012-06-01 10:16:16 by 鱼妃
[量化新手 ] [已完结]Hartree Fock SCF Energy Expression (4/1189) arsc 2012-05-11 2012-06-01 08:19:14 by arsc
[NBO/AIM] [已完结]怎样应用NBO,AIM讨论协同作用 (9/1136) vikkihe 2012-05-08 2012-06-01 07:49:13 by vikkihe
[量化新手 ] [已完结]关于组态相互作用方法原理的一些疑问 (1/1109) 六世之爱 2012-05-31 2012-05-31 22:15:41 by 六世之爱
[Gaussian] [已完结]g09提交不了作业 (7/1627) zml2009 2011-08-29 2012-05-31 19:34:57 by zpppanda111
[量化新手 ] [已完结]Gaussian怎么做石墨烯的计算 (5/1723) cjl1761 2012-05-25 2012-05-31 17:06:48 by B4-449
[Gaussian] [已完结]感到疑惑的HF能量的问题 (3/875) 游子8921 2012-05-30 2012-05-31 15:08:43 by 游子8921
[Gaussian] [已完结]Gaussian 03中PCM计算？ (1/580) abing_1981 2012-05-26 2012-05-31 10:48:25 by abing_1981
[ADF/Dal ] [已完结]ADF中不同原子使用不同方法的语法怎么写啊 (1/413) yhpan 2012-05-30 2012-05-31 10:45:08 by nyzhaoyin
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