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[热点] 什么是人一生最重要的？ 瞬息宇宙 2026-02-24 刚刚
[其他] [已完结][关贴]一氧化氮动力学直径 (0/449) 2009010884 2015-08-31 2015-08-31 17:48:26 by 2009010884
[Gaussian] [已完结]激发态计算出错 (2/589) jiangxia0909 2015-08-28 2015-08-31 15:55:28 by jiangxia0909
[Gaussian] [已完结]计算S0-T3 (2/673) ultra小雨 2015-08-30 2015-08-31 14:12:29 by ultra小雨
[Gaussian] [已完结]高斯03溶剂模型输入出错 (5/1250) 13703596941 2015-08-27 2015-08-31 14:09:23 by mscic
[量化新手 ] [已完结]关于优化收敛和频率计算不收敛问题 (3/1202) 左岸冰 2015-08-28 2015-08-31 10:51:16 by zhou2009
[Gaussian] [已完结]对氢氧游离基进行结构优化，有些问题请大家帮帮忙！ (2/387) Daisy-smile 2015-08-24 2015-08-31 09:55:30 by Daisy-smile
[Gaussian] [已完结]用高斯计算电极电势 (0/1062) 122ybb 2015-08-31 2015-08-31 09:28:34 by 122ybb
[其他] [已完结]Error termination in NtrErr: NtrErr Called from FileIO. (1/1071) 腻歪 2015-08-30 2015-08-31 08:54:43 by 枪下游魂
[Gaussian] [已完结]请大神帮忙看看审稿意见 (0/303) hunter_chen 2015-08-30 2015-08-30 14:21:05 by hunter_chen
[Gaussian] [已完结]为何三线态氧分子(Triplet-O2)势能面扫描PES曲线存在断点？    ( 1 2 ) (11/2075) xiao_qft 2015-07-31 2015-08-29 12:15:15 by chenxin1992
[Gaussian] [已完结]求助Gaussian运行错误 2070 (6/4791) zkyu123456 2015-08-22 2015-08-29 07:32:03 by chinapuzhen
[Gaussian] [已完结]理论化学计算注重哪方面能力？ (3/800) xiayu1985 2015-08-28 2015-08-29 00:01:57 by youyno
[Gaussian] [已完结]求助--CH3Br+OH(-)反应的过渡态 (1/397) Phil宏爷 2015-08-09 2015-08-28 23:29:33 by chenxin1992
[Gaussian] [已完结]乙烯的电离能比乙烷的电离能小该怎么分析 (3/1248) 253513140 2015-08-21 2015-08-28 22:27:30 by chenxin1992
[Gaussian] [已完结]求教自旋多重度该怎么设置啊，求大神帮忙 (7/1153) 登山临水 2015-08-26 2015-08-28 19:49:04 by 980452859
[量化新手 ] [已完结]过渡态有两个小虚频（整体振动），怎么消掉那个不想要的？    ( 1 2 ) (12/2270) crosschannel 2014-07-06 2015-08-28 18:58:30 by chenxin1992
[Gaussian] [已完结]用gaussview的redundant功能固定分子角度，优化后总是出现l101.exe错误 (1/874) 红叶cq 2015-08-27 2015-08-28 08:46:31 by 枪下游魂
[Gaussian] [已完结]高斯09 G09使用两颗CPU计算设置问题    ( 1 2 ) (12/2185) jinquwl 2012-11-10 2015-08-28 06:56:01 by jjww0001
[Gaussian] [已完结]求助：高斯意外中断 (3/838) 刷墙花激凌 2015-08-26 2015-08-27 17:46:09 by 刷墙花激凌
[Gaussian] [已完结]gamma可以用什么公式进行拟合分析呢？ (0/333) 我本是个娃娃 2015-08-26 2015-08-26 19:29:10 by 我本是个娃娃
[量化新手 ] [已完结]关于掺杂原子位置 (1/282) 冷风中 2015-08-25 2015-08-25 13:42:42 by 冷风中
[Gaussian] [已完结]BSSE校正 (1/466) 李晓绒 2014-01-17 2015-08-25 12:06:48 by 琼雪百合
[Turbomo ] [已完结]请教如何用turbomole做EDA (0/639) xylv0929 2015-08-24 2015-08-24 23:26:49 by xylv0929
[其他] [已完结][关贴]在使用VASP搜索过度态时曲线走势怎么向下走？ (0/454) 浩浩好帅 2015-08-24 2015-08-24 09:32:26 by 浩浩好帅
[Gaussian] [已完结]初学gaussian，请教一下，混合溶剂怎么设置？    ( 1 2 ) (11/2901) 登山临水 2015-08-20 2015-08-23 09:01:56 by 登山临水
[量化新手 ] [已完结]求文献 多谢 (1/331) y_yuer 2015-08-21 2015-08-22 09:30:16 by lankadesufei
[Gaussian] [已完结]过渡态问题 (5/960) 王蒙2468 2015-08-13 2015-08-21 15:19:45 by yangys108
[Gaussian] [已完结]关于酒石酸的opt的问题 (9/926) yeliya201 2015-08-17 2015-08-21 11:02:52 by 奔鲨
[Gaussian] [已完结][关贴]求救: 关于稳定构象与激发态能隙差的问题！！！    ( 1 2 3 ) (21/2341) xzh410512206 2015-08-18 2015-08-21 03:20:28 by virtualzx
[Gaussian] [已完结]结构优化出现L106的错误    ( 1 2 3 ) (21/1493) ddwy 2014-07-26 2015-08-20 10:06:33 by zszjn
[Gaussian] [已完结]对高斯中没有的溶剂进行计算总是l301.exe错误怎么办？ (8/1413) hongsemenghuan 2015-08-18 2015-08-19 09:39:28 by 枪下游魂
[Turbomo ] [已完结]关于CSASSCF计算这个审稿意见，该怎么回答？ (6/1175) hongsemenghuan 2015-08-13 2015-08-18 19:50:28 by hongsemenghuan
[Gaussian] [已完结]计算溶液体系的吉布斯自由能或溶剂化能 (4/1252) Z2012011113 2015-08-17 2015-08-18 08:48:07 by caspt2
[Gaussian] [已完结]配位化学中的“硬亲硬，软亲软”如何从量子化学角度理解？ (8/1760) lastzealot 2015-08-15 2015-08-17 09:48:31 by lastzealot
[Gamess/ ] [已完结]Gamess计算分子能量和键能求助 (0/552) dengshanshan 2015-08-16 2015-08-16 20:39:37 by dengshanshan
[Gaussian] [已完结]计算电子亲和势能问题，急急急急，求大哥大姐前辈们进来指导！~~(>_<)~~ (1/750) Z2012011113 2015-08-15 2015-08-15 20:44:03 by 小范范1989
[Gaussian] [已完结]Gaussian计算Radii如何输入 (0/294) Anrich 2015-08-14 2015-08-14 16:49:55 by Anrich
[Gaussian] [已完结]求助各位大侠 有关relaxed scan (1/755) paramecium86 2015-08-14 2015-08-14 12:11:44 by 枪下游魂
[Gaussian] [已完结]万能的虫友，能帮忙看看你们的GV5.0.9能打开下面附件的文件及HOMO LUMO分布图 (2/475) ywj2013 2015-08-13 2015-08-14 09:06:42 by zhou2009
[Gaussian] [已完结]羧酸负离子酸化过程的过渡态 (1/454) fogmoon 2015-08-10 2015-08-13 20:32:51 by flour_wheat
[Gaussian] [已完结]chk文件与输出文件的的分子构型为什么不一样 (0/487) ddding123 2015-08-13 2015-08-13 19:04:05 by ddding123
[Gaussian] [已完结]Error: segmentation violation (5/4522) FoggyEM 2014-04-20 2015-08-13 17:36:54 by 迟小二儿
[其他] [已完结]氧化石墨烯与水反应的化学方程式 (0/2314) 睿~may 2015-08-13 2015-08-13 10:20:27 by 睿~may
[Gaussian] [已完结]各位，谁的计算机或者服务器相对空闲，帮我算下不？ (4/585) xwnail2003 2015-08-08 2015-08-13 02:43:42 by smutao
[Gaussian] [已完结]电子跃迁中轨道跃迁所占的比例？ (1/678) xwnail2003 2015-08-12 2015-08-12 20:56:37 by WanderingHeart
[Gaussian] [已完结]求助Windows高斯03，论坛里的下的我都安装不了。应助者后续可奖200金币！ (2/412) luckycao 2015-08-12 2015-08-12 20:32:03 by luckycao
[Gaussian] [已完结]高斯123错误 (7/2068) lei234 2012-09-03 2015-08-12 06:28:20 by 1186917957
[量化新手 ] [已完结]计算化合物在溶剂中的吸收光谱，该怎么做！！菜鸟新手求助各位大神！ (3/442) zhqm1468 2015-08-11 2015-08-11 20:42:46 by czyzsu
[Gaussian] [已完结]计算化合物的ORD值，出现如下错误，求高人指教，不胜感激    ( 1 2 ) (10/1503) wangkaibo123 2015-08-10 2015-08-11 20:16:13 by czyzsu
[Gaussian] [已完结]过渡态优化出问题，求大神们指点 (7/895) 点厾枫香 2015-07-15 2015-08-10 19:13:18 by 扬伯琛
[Gaussian] [已完结]谁能帮我用高性能的计算机算下ECD？ (7/687) xwnail2003 2015-08-04 2015-08-09 09:05:15 by chzhbin
[量化新手 ] [已完结]请问一下激子束缚能对于太阳光的利用效率的影响 (0/344) Aaron_Ramsey 2015-08-08 2015-08-08 10:55:17 by Aaron_Ramsey
[其他] [已完结][关贴]关于三价铁的自旋态有几种 (5/1861) vifor 2015-08-05 2015-08-07 13:17:58 by wy_001049
[Gaussian] [已完结]高斯计算光谱HOMO问题 (7/1521) 神龍 2013-05-28 2015-08-07 12:39:44 by 1043114259
[Linux应 ] [已完结]求八核双路机器报价 (2/461) xmc212 2015-05-08 2015-08-07 12:29:11 by gentaigongbo
[Gaussian] [已完结][关贴]求各位帮我看一下，高斯的输出文件，怎样换算为生成焓 (0/756) 133lele 2015-08-07 2015-08-07 11:18:37 by 133lele
[其他] [已完结]量子化学做的红外图谱问题 (3/413) 囝子2014 2015-08-05 2015-08-07 09:55:00 by jimsmart
[量化新手 ] [已完结]有劳推荐量子化学好教材    ( 1 2 ) (10/4160) zhouquancheng 2012-01-06 2015-08-07 09:04:42 by 物理小笨
[量化新手 ] [已完结]量子力学新手给各位高手敬礼了！ (0/290) qingzhixing 2015-08-06 2015-08-06 21:28:15 by qingzhixing
[Gaussian] [已完结]谁能帮我用高性能的服务器算两个构象的ECD? (9/817) xwnail2003 2015-08-04 2015-08-06 18:35:31 by jimsmart
[Gaussian] [已完结]用高斯计算能量出现2070的问题 (1/663) 让你变成回忆 2015-08-05 2015-08-05 20:38:09 by czyzsu
[ChemOff ] [已完结]chemoffice2012版本 里面怎么标出化合物的键长火键角数据？？？？？急问 (2/1672) xvea 2014-12-11 2015-08-05 15:36:12 by 绝龙天堂DS
[Gaussian] [已完结]为什么我的高斯一做PBC模型的时候就会被卡死？ (1/778) 半截烟洋洋 2014-08-27 2015-08-05 11:21:26 by 答案galois
[Gaussian] [已完结]过渡态寻找 (3/578) 扬伯琛 2015-08-02 2015-08-04 17:25:43 by 扬伯琛
[Gaussian] [已完结]请问这样带键长二面角标注的图是用什么做哒~灰常感谢 (5/763) birdljc 2015-08-03 2015-08-04 12:14:32 by birdljc
[Gamess/ ] [已完结]GAMESS能计算能带结构吗？ (0/481) hiuchan 2015-08-04 2015-08-04 10:48:22 by hiuchan
[量化新手 ] [已完结]高斯跑能量死在L906 (0/370) suiminghang 2015-08-04 2015-08-04 08:33:00 by suiminghang
[Gaussian] [已完结][关贴]请问b97d和wb97xda是同一种方法么？ (0/615) 木头人1175 2015-08-03 2015-08-03 17:34:43 by 木头人1175
[Gaussian] [已完结][关贴]polyrate计算问题 (0/274) 1181255220 2015-08-03 2015-08-03 16:03:51 by 1181255220
[Gaussian] [已完结][关贴]请帮忙计算小分子三个异构体的HOMO,LUMO及其能级宽 (6/834) autumn79 2015-07-31 2015-08-03 14:42:23 by autumn79
[Gaussian] [已完结]求助，如何对基组叠加误差进行校正 (0/417) cug_zhang 2015-08-03 2015-08-03 10:44:52 by cug_zhang
[Gaussian] [已完结]固定键长优化问题 (7/3776) 119243775 2013-04-24 2015-08-03 08:31:32 by zszjn
[Gaussian] [已完结]求告知标准吉布斯能和标准焓变！！！跪谢~ (0/281) angelkissgod 2015-08-01 2015-08-01 19:12:46 by angelkissgod
[Linux应 ] [已完结]MOF理论计算 (2/1664) 康老师 2015-07-15 2015-08-01 15:18:49 by willowei
[Gaussian] [已完结][关贴]irc Unrecoverable SCF failure (0/397) zxy964777869 2015-08-01 2015-08-01 12:43:19 by zxy964777869
[Gamess/ ] [已完结]GAMESS做CCSD的速度怎么样 (3/843) pangrui1985 2015-07-29 2015-08-01 10:44:22 by Jasminer
[量化新手 ] [已完结]从一个溶剂中获得两种晶体，想计算一下两个晶体的能量，解释一下形成机理，如何下手。 (8/967) xiaochong98 2014-07-02 2015-07-31 16:21:06 by ZJboy
[Gaussian] [已完结]用td方法做了个三态电子激发的模拟，结果出现了负值的光谱，求助！    ( 1 2 ) (10/1809) 哈哈宝 2014-09-02 2015-07-31 08:27:37 by 928823784
[Gamess/ ] [已完结]gamess软件安装编译sockets和mpi有什么差别 (0/472) db7713 2015-07-30 2015-07-30 18:21:50 by db7713
[ChemOff ] [已完结]请问各位虫友怎么用chemiofice计算分子体积 (0/800) tzh906 2015-07-30 2015-07-30 17:01:18 by tzh906
[Gaussian] [已完结][关贴]irc (7/938) younggood 2015-07-25 2015-07-30 16:42:59 by younggood
[Gaussian] [已完结]请问有关键级的问题 (9/1048) lastzealot 2015-07-28 2015-07-30 12:10:15 by lastzealot
[ChemOff ] [已完结][关贴]chemdraw画图 (5/2351) younggood 2015-07-25 2015-07-29 21:44:55 by flour_wheat
[Gaussian] [已完结]不懂审稿人的意思，大家帮我看下？ (8/1358) xwnail2003 2015-07-27 2015-07-29 13:28:11 by kong890109
[其他] [已完结]求教计算结果的不确定性该如何分析？ (0/377) hunter_chen 2015-07-29 2015-07-29 11:03:23 by hunter_chen
[Gaussian] [已完结]IRC分析出现问题 (7/1193) kobe_liuxing 2015-07-23 2015-07-29 10:13:15 by xieruobing
[Gaussian] [已完结]怎么进行下一步的计算 (4/645) assassin1990 2015-07-28 2015-07-29 09:47:46 by assassin1990
[Gaussian] [已完结]ExtraBasis调用的路径问题 (0/308) kaoyanhit 2015-07-28 2015-07-28 17:39:58 by kaoyanhit
[量化新手 ] [已完结]这是什么计算程序？？ Beijing Density Functional (BDF) program    ( 1 2 ) (10/3490) xzh410512206 2015-07-23 2015-07-28 11:15:36 by gauss98
[Gaussian] [已完结]可以得到各个态的能级宽度或者能级寿命吗 (0/905) yeliya201 2015-07-28 2015-07-28 09:54:21 by yeliya201
[Gamess/ ] [已完结]哪的计算机模拟可以对外，模拟复合物的结合方式 (0/418) 雪梦蝶 2015-07-26 2015-07-26 13:27:35 by 雪梦蝶
[Gaussian] [已完结]CCSD(T)计算CP能量校正，L913错误（已设maxcycle=512）如何解决？ (7/3570) baiyang1200 2011-05-23 2015-07-26 13:23:51 by 莫衣紫9319
[Gaussian] [已完结][关贴]找氢转移的过渡态 (4/566) younggood 2015-07-22 2015-07-25 16:11:14 by younggood
[Gaussian] [已完结]高斯输出文件中各结构参数的单位 (0/1028) 猫猫守卫者 2015-07-25 2015-07-25 11:11:48 by 猫猫守卫者
[其他] [已完结]求VIBRATZ软件，请大神们出手相助，先谢谢您！ (3/288) zjh929 2015-07-21 2015-07-24 07:09:17 by zjh929
[Gaussian] [已完结]qst2构象过渡态优化，为什么优化后的过渡态能量比其中的产物构象能量低？ (0/269) 残海一梦 2015-07-23 2015-07-23 20:50:19 by 残海一梦
[Gaussian] [已完结]目标化合物始终合成不了    ( 1 2 ) (10/807) woshimayday 2015-07-22 2015-07-23 19:20:43 by kong890109
[量化新手 ] [已完结]关于Gaussian09 激发态计算问题 (5/892) 18800155782 2015-07-22 2015-07-23 18:03:23 by 18800155782
[Gaussian] [已完结]Gaussian09 能对单独的基团进行计算吗 (0/273) 1312758691 2015-07-23 2015-07-23 14:36:09 by 1312758691
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