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[热点] 售SCI一区文章，我:8 O5 51O 54,科目齐全 2h7du0nuhk 2026-02-07 刚刚
[Gaussian] 咨询使用Gaussian09的TD优化激发态问题 (2/627) truelove 2012-06-16 2012-06-18 09:49:37 by truelove
[Gaussian] 耦合簇CCSD(T)能否用于计算激发态 (4/2893) kent1022 2012-06-13 2012-06-18 09:46:56 by 忧伤的小猪
[Gaussian] 文献中一段话看了好几遍还不是很懂，希望有经验的高手指教一下。小弟感激不尽。 (3/1166) 行云流水cs 2012-06-15 2012-06-17 17:23:19 by 小蜗牛8728
[Gaussian] [已完结]【求助】Mulliken atomic spin densities的正负说明什么问题？ (7/2441) loovfnd 2012-06-11 2012-06-16 08:43:44 by zhou2009
[Gaussian] 这个反应的能垒怎么算？ (2/3701) kaegi 2012-06-15 2012-06-15 22:55:09 by easygeton
[Gaussian] G03溶剂化算出Total free energy in solution是正值怎么回事 (1/512) kaluoyi2008 2012-06-15 2012-06-15 22:26:48 by easygeton
[Gaussian] 乙腈水解过渡态chk 文件有虚频，log文件没有虚频？ (4/546) aywater 2012-06-11 2012-06-15 21:46:11 by 1010205075
[Gaussian] [已完结]双原子分子势 (4/889) trivia 2012-06-14 2012-06-15 09:28:55 by trivia
[Gaussian] [专家] Gaussian 03和更低的版本做NBO计算的一只BUG (评阅+4) (2/939) beefly 2012-06-15 2012-06-15 08:42:06 by quantumor
[Gaussian] DFT的CAM-b3LYP方法能在Gaussian 03中是否能运行？ (7/2101) dxyan 2012-01-02 2012-06-15 07:50:43 by tom2003cat
[Gaussian] [已完结]irc验证的问题 (1/498) 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 (1/3157) 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 (6/1434) zyj8119 2012-06-12 2012-06-14 13:14:06 by lishijunzong
[Gaussian] 高斯计算频率的导出问题 (4/1053) yhaih52 2012-06-11 2012-06-13 20:23:26 by kexueshi
[Gaussian] [已完结]TD计算的紫外吸收光谱强度可信么？ (9/2967) chenmisc 2011-12-20 2012-06-13 20:17:05 by yanglina062
[Gaussian] [已完结]创建.chk文件 (8/1230) sdzccww 2012-06-11 2012-06-13 16:17:42 by kaegi
[Gaussian] [已完结]BDE值计算    ( 1 2 ) (12/2728) 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 (0/244) phbgp 2012-06-12 2012-06-13 10:06:02 by phbgp
[Gaussian] [已完结]关于IRC验证的问题 (3/838) 至秦helen 2012-06-12 2012-06-13 07:10:39 by lishijunzong
[Gaussian] [已完结]非谐性频率计算 (4/1186) liudiwen 2012-06-09 2012-06-12 10:59:01 by liudiwen
[Gaussian] 文献中的一个概念“floating center”，请高手帮我看看（文献在附件中） (2/380) 行云流水cs 2012-06-12 2012-06-12 10:47:12 by gmy1990
[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？ (1/506) flyingfish00 2012-06-10 2012-06-12 10:38:27 by meteoric30
[Gaussian] [已完结]乙腈水解反应的过渡态，出现多个虚频，怎么办？ (0/394) 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 (0/288) dingniu2 2012-06-11 2012-06-11 22:00:26 by dingniu2
[Gaussian] [已完结]【求助】扭转振动与弯曲振动可以是同一个虚频吗？ (5/992) 慢三儿 2012-06-06 2012-06-11 15:10:35 by kaegi
[Gaussian] [已完结]求（高斯03或09）linux32位 (7/1502) lqcata 2011-12-28 2012-06-11 07:46:18 by lqcata
[Gaussian] [已完结]关于吸收光谱的计算与绘制    ( 1 2 ) (11/2476) kathy2008 2012-05-28 2012-06-10 16:20:08 by gmy1990
[Gaussian] [已完结]反应速率大小 (8/1343) 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 (1/399) 行云流水cs 2012-06-09 2012-06-09 18:00:01 by 飘逸110
[Gaussian] 【求助】G09分层计算l301错误，急求解决办法 (7/2306) cysqxr 2011-04-12 2012-06-09 16:35:16 by 极乐禅宗
[Gaussian] [已完结]ONIOM 模型的选择性优化 (1/697) 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 (0/238) dingniu2 2012-06-08 2012-06-09 09:42:54 by dingniu2
[Gaussian] [已完结]关于自定义基组 (1/907) 316087021 2012-06-08 2012-06-09 09:11:59 by nyzhaoyin
[Gaussian] [已完结]加入溶剂化模型后ΔG变化太大    ( 1 2 3 ) (20/3399) beipiao616 2012-03-15 2012-06-08 18:23:28 by sduzhaoyyang
[Gaussian] 优选opt后，能量一直不收敛且停在同个状态 (5/1191) chunchi77726 2011-12-29 2012-06-08 09:46:45 by jesute
[Gaussian] 我想比较苯环上二取代的稳定性，想借助高斯算下，应该用什么算法，什么基组啊？ (3/931) yhaih52 2012-06-06 2012-06-07 22:54:56 by 六世之爱
[Gaussian] [已完结]计算染料敏化太阳能电池材料的电子寿命 (2/453) 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 (9/2060) 六世之爱 2012-06-06 2012-06-07 21:06:31 by superrice
[Gaussian] gaussian 计算中 用oniom优化时，出现以下错误，怎么解决 (7/1510) chunhui201 2012-03-12 2012-06-07 18:28:00 by 极乐禅宗
[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 (4/511) 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 (4/1971) jackson520 2012-06-06 2012-06-07 09:33:55 by jackson520
[Gaussian] [已完结]求助高斯计算的矫正因子，就是scale矫正因子！ (7/1332) Captain-Jack 2012-06-02 2012-06-07 08:48:46 by Captain-Jack
[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？ (1/1080) 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 ) (13/3106) 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 (3/948) bizi294 2012-06-04 2012-06-05 21:34:10 by ltscu
[Gaussian] [已完结]高斯09寻找过渡态，急需帮助，十分感谢 (6/2644) 浅秋0321 2012-06-02 2012-06-05 17:39:58 by scottfreedom
[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 (3/1556) jdztcxy 2012-06-05 2012-06-05 17:07:41 by 书万里
[Gaussian] [已完结]关于节点上运行的报错求解 (2/444) Siriusgoul 2012-06-01 2012-06-05 11:44:29 by rebeccamee
[Gaussian] [已完结]高斯输入错误 (8/597) jwell 2012-06-04 2012-06-05 10:48:50 by jwell
[Gaussian] [已完结]请问如何计算lewis酸性 (2/755) boylc789 2012-06-01 2012-06-04 22:08:29 by ustc
[Gaussian] [已完结]求助NBO (2/316) B612 2012-06-04 2012-06-04 16:42:11 by B612
[Gaussian] [已完结]amu1/2是什么单位 (1/918) dingniu2 2012-06-04 2012-06-04 14:14:52 by arsc
[Gaussian] [已完结]求ovgf (2/791) 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 (2/1831) 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 (0/867) zhouru0630 2012-06-02 2012-06-02 15:45:23 by zhouru0630
[Gaussian] 谁能解释下俺们家这root用户和gauss用户的权限问题 (2/2300) qyyos 2012-06-01 2012-06-02 09:12:06 by qyyos
[Gaussian] [已完结]IRC 结果分析    ( 1 2 3 4 ) (30/2040) 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 ) (25/5797) herarysara 2011-09-19 2012-06-02 05:26:50 by arsc
[Gaussian] [已完结]单点能 出错 (4/564) 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 ) (16/1759) 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 (6/1561) 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~~~ (3/1185) 2010000174 2012-06-01 2012-06-01 19:24:45 by rebeccamee
[Gaussian] 这是03的bug吗 (8/488) nyzhaoyin 2012-05-29 2012-06-01 15:39:56 by 雨晨田木
[Gaussian] 求linux 版本的Gaussview5 (1/667) javacfish 2012-06-01 2012-06-01 10:57:16 by nyzhaoyin
[Gaussian] [已完结][关贴]win7怎么对高斯09批处理 (0/212) 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 (3/485) 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？？ (1/517) jdztcxy 2012-06-01 2012-06-01 10:16:16 by 鱼妃
[Gaussian] [已完结]g09提交不了作业 (7/1643) zml2009 2011-08-29 2012-05-31 19:34:57 by zpppanda111
[Gaussian] [已完结]感到疑惑的HF能量的问题 (3/901) 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？ (1/587) abing_1981 2012-05-26 2012-05-31 10:48:25 by abing_1981
[Gaussian] [已完结]悬赏：为什么会这个样子？！ (0/232) Captain-Jack 2012-05-30 2012-05-31 10:44:44 by Captain-Jack
[Gaussian] [已完结]Gauss算溶剂化如何指定溶剂半径 (2/595) kaluoyi2008 2012-05-30 2012-05-31 10:40:18 by kaluoyi2008
[Gaussian] [已完结][关贴]ECD 计算结果怎么作图 (1/445) nathanzcl 2012-05-30 2012-05-31 10:39:35 by nathanzcl
[Gaussian] [已完结]求好心人帮忙用Gaussian在G2或G3条件下计算该小分子的生成热。 (0/450) alexwpch 2012-05-31 2012-05-31 10:39:13 by alexwpch
[Gaussian] [已完结][关贴]求助高斯的几个关键词 (1/1466) qyyos 2012-05-30 2012-05-31 10:37:34 by zpppanda111
[Gaussian] [已完结]求助：自由基优化问题 (0/261) wzhao2012 2012-05-30 2012-05-31 10:37:07 by wzhao2012
[Gaussian] 关于分子筛上的催化反应，其中的机理部分是否可以用Gaussian模拟计算反应历程? (5/1409) Zeochem 2012-05-28 2012-05-31 08:52:00 by 200912622
[Gaussian] [已完结]有关发量子化学文章求指导 (9/1331) baixian13 2012-05-30 2012-05-30 21:46:13 by baixian13
[Gaussian] 求助 高斯计算总是出错 (3/730) 忧伤的小猪 2012-05-29 2012-05-30 14:45:05 by 忧伤的小猪
[Gaussian] [已完结][关贴]QM/MM计算出错 (5/1046) 不喜欢豆芽 2012-05-24 2012-05-30 09:25:21 by 不喜欢豆芽
[Gaussian] [已完结]怎么计算C60的氧化还原电位(Redox potential) (5/1890) kathy2008 2012-05-21 2012-05-30 07:32:35 by lishijunzong
[Gaussian] [已完结]急需高手指点迷津~~~ (1/285) muranliusha 2012-05-29 2012-05-29 17:12:08 by gujing136
[Gaussian] gaussian自洽很随意么？ (1/418) wntc 2012-05-29 2012-05-29 16:23:18 by 书万里
[Gaussian] [已完结]NBO分析结果不完整是什么回事？ (0/362) kaegi 2012-05-29 2012-05-29 16:10:12 by kaegi
[Gaussian] [已完结]解离过程能量曲线的计算 (1/331) luojin7653 2012-05-29 2012-05-29 14:20:03 by nyzhaoyin
[Gaussian] [已完结]高斯做激发态TD方法的输出文件如何分析 (0/925) yuanwei0007 2012-05-29 2012-05-29 13:37:43 by yuanwei0007
[Gaussian] [已完结]GV画分子轨道出错 (3/842) lltyy 2012-04-25 2012-05-29 11:15:35 by lltyy
[Gaussian] [已完结]走IRC时，组合基组怎么输入 (0/427) 些小 2012-05-28 2012-05-29 09:04:06 by 些小
[Gaussian] [已完结]gaussian误操作 (5/583) dragon0714 2012-05-28 2012-05-28 17:52:58 by yjcmwgk
[Gaussian] [已完结]过渡态中怎样消除不必要的虚频 (3/1133) 源丽 2012-05-26 2012-05-28 13:59:30 by haidaoqi789
[Gaussian] [已完结]请问出现的这个问题怎么解决，感谢高手指点 (4/1020) 雾溪之魅 2012-02-16 2012-05-28 10:40:21 by grape_0805
[Gaussian] [已完结]速率常数    ( 1 2 ) (11/1001) 源丽 2012-05-18 2012-05-28 09:46:28 by arsc
[Gaussian] [已完结]求助：如何从理论上分析分子的去质子化能力？ (0/703) A-303 2012-05-25 2012-05-28 09:18:27 by A-303
[Gaussian] 高斯频率计算的问题？ (2/571) 111222000 2012-05-25 2012-05-28 09:17:35 by 111222000
[Gaussian] [已完结]Gaussian 03中PCM模型 Methanol 的 sphere radii 是多少？ (1/297) abing_1981 2012-05-25 2012-05-28 09:17:03 by yy10841010
[Gaussian] [已完结]homo与垂直电离势 (3/1013) kingleaves 2012-05-07 2012-05-28 08:48:31 by guanjiwen
[Gaussian] [已完结]IRC只走了几个点就死掉，怎么才可以正常走完 (2/749) aimonkey 2012-05-27 2012-05-27 21:51:24 by aimonkey
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