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[量化新手 ] [已完结]高斯优化出问题 (1/583) 潘怎么那么帅 2016-09-26 2016-11-12 14:59:27 by czyzsu
[Gaussian] [已完结]请问做刚性扫描(scan)输入文件怎么写?急需! (1/871) 撒哈拉的精彩 2016-09-27 2016-11-12 14:58:28 by czyzsu
[Linux应 ] [已完结]给师弟创建了一个账户,交不上作业,队列里显示Eqw,这个问题应该怎么解决 (1/1922) zhaoruihua 2016-10-15 2016-11-12 14:55:53 by czyzsu
[Gaussian] [已完结]小白问问题:计算一个带氧负的有机分子的结构和能量用什么样的基组 (1/332) 蜀道登天 2016-10-16 2016-11-12 14:55:01 by czyzsu
[已完结]高斯的ABCD版本有什么不同吗? (1/1236) dl900204 2016-10-16 2016-11-12 14:53:54 by czyzsu
[文章故事] [已完结]量子化学 (1/885) zhengyangzhy 2016-10-19 2016-11-12 14:47:38 by czyzsu
[Gaussian] 请问用了计算结果,文章署名的问题 (2/596) appleren 2016-11-07 2016-11-12 12:41:45 by 三方石墨
[Gaussian] [已完结]求芳烃、烯烃、噻吩类化合物的偶极距 (1/508) 化工小巨人 2016-07-22 2016-11-12 12:22:04 by czyzsu
[Gaussian] [已完结]高斯计算结果怎么看,感觉有好多信息,但是不知道什么信息? (1/1314) xiayu1985 2016-08-19 2016-11-12 12:20:09 by czyzsu
[Gaussian] [已完结]请教下Gaussian得到的什么数据和薄层Rf值相关 (1/405) fogmoon 2016-07-28 2016-11-12 12:18:52 by czyzsu
[Gaussian] [已完结]用高斯软件研究一定摩尔比下的分子间作用 (1/315) yeahhanpei 2016-09-01 2016-11-12 12:14:32 by czyzsu
[其他] [已完结]怎么打开这样格式的结构,求帮助。 (1/275) yan505256466 2016-09-01 2016-11-12 12:13:09 by czyzsu
[Gaussian] [已完结]高斯新手,请求一份详细关于高斯计算教程,非常感谢 (1/1290) gjw530 2016-09-07 2016-11-12 12:11:00 by czyzsu
[其他] [已完结]matetials studio (0/358) 我的愿望精灵 2016-11-12 2016-11-12 10:03:42 by 我的愿望精灵
[其他] [已完结]请问现在哪位做量化的科学家最厉害最有实力获诺奖(15年以后)? (3/619) 苯大人:小智 2016-11-11 2016-11-12 09:55:30 by czyzsu
[Gaussian] [已完结][关贴]6-31+G (d, p), 6-31G (d, p), and HF/6-31G (d) 的区别 (3/2996) 6309155 2016-11-09 2016-11-11 19:04:41 by 6309155
[Gaussian] [已完结]高斯构型优化计算报错! (6/1124) jxxyshxy 2016-05-11 2016-11-11 14:21:52 by tanxyouxian
[Gaussian] [已完结]为什么计算出来的电子重组能是负值? (1/1057) zhaoxm0821 2016-11-10 2016-11-10 22:24:35 by zhaoxm0821
[Gaussian] [已完结]如何计算比较一系列分子中某一基团的给电子能力 (2/856) vallen 2016-11-09 2016-11-10 16:16:50 by vallen
[量化新手 ] [已完结]请教结构优化时的磁矩问题 (0/420) wangcuncun 2016-11-10 2016-11-10 10:34:33 by wangcuncun
[其他] 又缺金币了,再卖点书:J Comput Chem发的一期关于化学键的专刊    ( 1 2 ) (57/2320) yjcmwgk 2014-05-17 2016-11-10 05:51:40 by wangwenju
[Gaussian] [已完结][关贴]考虑温度效应的溶剂化模型 (0/316) 水合二氧化硅 2016-11-08 2016-11-08 16:05:39 by CVN16
[Gaussian] [已完结]double-ξ quality LANL2DZ basis set 输入方法 (2/438) huilaoshu999 2016-11-07 2016-11-08 09:32:28 by lyy1566217
[其他] 求解答 (3/445) tn1211030106 2016-10-27 2016-11-07 11:22:35 by summerdai
[Gaussian] [已完结]Gaussian优化分子光谱出现的问题 (4/668) wang小哥 2016-10-31 2016-11-06 19:38:56 by wang小哥
[Gaussian] [已完结]求问一个双键优化的问题 (5/744) flyover08 2016-11-02 2016-11-06 11:47:16 by xjyuefan
[Gaussian] [已完结]中间体到反应物,高斯算法 (0/260) 好好学习呀呀 2016-11-05 2016-11-05 22:05:31 by 好好学习呀呀
[Gaussian] Gaussian如何处理ZnO量子点,计算其能带结构 (8/1196) crooked17 2016-11-02 2016-11-05 13:25:19 by Jasminer
[Gaussian] [已完结]高斯计算过渡态    ( 1 2 ) (11/3944) guodianzhu 2016-11-01 2016-11-04 22:38:36 by guodianzhu
[Gaussian] [已完结][关贴]求用DFT计算受体HOMO,LOMO,和受体与苦味酸的HOMO,LOMO (0/579) asdefrtfg 2016-11-04 2016-11-04 14:39:57 by asdefrtfg
[Gaussian] [已完结]电脑进入休眠模式后,高斯计算会停止吗? (9/3694) guodianzhu 2016-10-28 2016-11-04 11:35:31 by guodianzhu
[Gamess/ ] [已完结]Q-CHEM wb97xd泛函怎么改变omega (1/1098) chenxiankai 2016-01-18 2016-11-04 10:12:53 by lyzhu2013
[Gaussian] Gaussian09下结合能算法 (0/765) justforchem 2016-11-03 2016-11-03 19:27:57 by justforchem
[Gaussian] [已完结]M06-2X 研究氢键作用 (2/665) jesson_922 2016-05-08 2016-11-03 16:22:34 by justforchem
[Gaussian] [已完结]用MP2或者MP4进行单点能以及opt报错 (4/1049) tianozhou 2014-06-20 2016-11-03 16:11:49 by 杨卷小朋友
[Gaussian] [已完结]Gaussian输出文件 Rotational constants (GHZ)代表什么物理意义? (3/1372) hzfish 2016-11-02 2016-11-03 13:27:04 by ra2ghgzh
[Gaussian] [已完结]origin画分子轨道能量图 求助 (1/758) celine蔡 2012-11-12 2016-11-03 13:15:29 by 李悲催啊啊啊
[Gaussian] [已完结]跪求C,H,O,N四个原子基态原子能量和固态生成热,最好是NIST上的数据 (0/219) Hera-why 2016-11-02 2016-11-02 20:21:26 by Hera-why
[Gaussian] [已完结]请教大侠:高斯09计算NBO结果如何分析能得出文中的NRT数据? (0/982) yimengqx 2016-11-02 2016-11-02 14:26:23 by yimengqx
[量化新手 ] [已完结]对手性分子进行Dragon描述符计算所得分子部分描述符不同是怎么回事? (1/823) 柳城洛雪 2015-04-27 2016-11-02 10:45:07 by 珍维永久
[Gaussian] 请教关于分子的稳定构象 (0/234) appleren 2016-11-02 2016-11-02 09:50:01 by appleren
[其他] 大体系计算方法    ( 1 2 ) (72/3012) hakuna 2015-05-08 2016-11-01 15:36:20 by zhoumin820
[NBO/AIM] [已完结]NBO计算自旋密度 (1/821) 红叶cq 2016-10-10 2016-11-01 13:51:44 by yimengqx
[Gaussian] [已完结]请问有没有免费的高斯计算中心 (5/1168) 312080310 2016-10-28 2016-11-01 07:44:12 by 王者万年
[NBO/AIM] [已完结]AIM文献求助 (2/834) 小窗夜梦 2013-05-06 2016-10-31 13:02:34 by leila3409
[Gaussian] [已完结]如何使用gauss在进行了特定几何构型优化的基础上再进行能量计算    ( 1 2 ) (16/2073) shchenshuang 2016-09-30 2016-10-29 20:42:45 by flaneurcat
[Gaussian] [已完结]大家能帮我解释以下都代表多大数字啊。如何的出来的。 (3/785) chzhbin 2016-10-27 2016-10-29 16:25:13 by chzhbin
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volumes 07-09 (27/1183) yjcmwgk 2014-05-16 2016-10-29 03:05:41 by xmc141118
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volumes 25&26 (28/1453) yjcmwgk 2014-05-19 2016-10-29 02:45:46 by xmc141118
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volumes 22-24 (27/1213) yjcmwgk 2014-05-19 2016-10-29 02:43:56 by xmc141118
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volumes 19-21 (25/1089) yjcmwgk 2014-05-17 2016-10-29 02:42:11 by xmc141118
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volumes 13-15 (24/1078) yjcmwgk 2014-05-16 2016-10-29 02:39:05 by xmc141118
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volumes 10-12 (25/1272) yjcmwgk 2014-05-16 2016-10-29 02:35:50 by xmc141118
[其他] 又缺金币了,再卖点书:Reviews in Computational Chemistry, Volume 01-03 (41/2387) yjcmwgk 2014-05-15 2016-10-29 02:32:27 by xmc141118
[Gaussian] [已完结]关于Gaussian 计算中镧系原子基组的选择 (7/2000) 博雅LMZ 2016-10-16 2016-10-28 19:40:03 by 博雅LMZ
[量化新手 ] [已完结]求助限制性开壳层和非限制性开壳层有什么区别呢? (0/1579) hyudlut 2016-10-28 2016-10-28 15:07:09 by hyudlut
[Gaussian] [已完结]高斯求助 (8/1019) yrjing1224 2016-10-25 2016-10-28 09:28:07 by yrjing1224
[量化新手 ] 绘制反应机理势能面的小工具 (评阅+10) (8/2950) jerkwin 2015-07-16 2016-10-28 09:07:03 by jerkwin
[量化新手 ] [已完结]求助分子电子跃迁偶极矩怎么求?不同振动能级的电子跃迁偶极矩差别大么? (0/430) happymaker19 2016-10-27 2016-10-27 23:36:18 by happymaker19
[Gaussian] [已完结]重复别人的实验结果,计算数值必须一致吗? (6/948) xiayu1985 2016-10-25 2016-10-27 15:39:26 by xiayu1985
[其他] [已完结]polyrate计算速率常数,fu6文件出现错误 如下,求高手解决,不胜感激! (1/593) hahazhi 2016-10-27 2016-10-27 14:59:44 by hahazhi
[其他] [已完结]JTCC论文修改格式 (3/762) NGY聂国艳 2016-10-26 2016-10-27 08:35:04 by NGY聂国艳
[量化图形 ] [已完结]求问关于自旋多重度的计算 (4/1630) yriel5#d 2016-10-23 2016-10-26 17:41:17 by Frank2517
[NBO/AIM] [已完结]小白求解释natural atomic charges 是什么意思 (5/1985) kauritu 2016-10-24 2016-10-26 17:39:51 by Frank2517
[Gaussian] [已完结]使用高斯计算scan,输出文件一直显示是UV的结果,没有每步的能量变化图 (1/1057) 爱风沙 2016-10-26 2016-10-26 17:32:56 by 小范范1989
[Gaussian] [已完结]气相氢离子H+的标准生成焓 (0/2084) bingomini 2016-10-26 2016-10-26 14:05:53 by bingomini
[Gaussian] [已完结]请教如何计算苯环绕单键旋转的能量变化 (1/718) 伽蓝o0 2016-10-26 2016-10-26 09:54:31 by ra2ghgzh
[量化新手 ] [已完结]设置gaussian参数后没有创建到chk文件 (4/2099) yriel5#d 2016-10-25 2016-10-26 00:04:23 by likun_2008
[Gaussian] Gauss03带的例子讨论 (2/1174) 461018249 2012-02-16 2016-10-25 14:00:10 by yriel5#d
[其他] [已完结]求推荐:美国计算化学课题组 (6/2997) 亍寞 2011-10-14 2016-10-25 07:08:57 by liuliu198844
[量化新手 ] [已完结]怎么用高斯计算ESR谱和零场劈裂参数D and E ? (0/397) 423444 2016-10-24 2016-10-24 19:57:19 by 423444
[其他] [已完结]Chem 3D求低能构象 (0/950) lovebaby123 2016-10-24 2016-10-24 15:37:33 by lovebaby123
[Gaussian] 【求助】高斯计算过渡态不收敛,请问如何解决? (8/3686) piaoxue001 2010-08-18 2016-10-24 14:31:39 by summer落落
[Gaussian] [已完结]Gaussian又出问题了 (4/1038) Y-can 2016-10-19 2016-10-23 18:29:47 by 干掉小白兔
[Gaussian] [已完结]请问HOMO轨道中某一原子的lone pair character如何计算? (2/347) quanzj 2016-10-18 2016-10-23 11:39:19 by quanzj
[Gaussian] [已完结][关贴]高斯报错l801解决方法 (1/967) kkkwen 2016-08-30 2016-10-22 19:22:52 by wangsh1234
[量化新手 ] [已完结]小檗碱的几何优化参数设定问题 (0/528) yriel5#d 2016-10-22 2016-10-22 11:42:14 by yriel5#d
[其他] 感觉小木虫冷清 (9/1377) quantumor 2016-10-16 2016-10-21 23:39:49 by DFPT
[Turbomo ] [专家] Turbomole的原作者去世了 (4/1418) beefly 2016-10-18 2016-10-21 19:06:39 by lengling
[Gaussian] [已完结]这是什么问题啊?第一次摸索gaussian (2/673) 理想lx 2016-10-18 2016-10-19 21:00:18 by feng_zi_kai
[Gaussian] [已完结][关贴]HOMO-LOMO计算疑问 (6/1931) wl19911119 2016-10-14 2016-10-19 15:21:49 by wl19911119
[量化新手 ] 求助 (0/282) zhengyangzhy 2016-10-19 2016-10-19 10:31:50 by zhengyangzhy
[量化新手 ] IRC计算 (0/441) chengzi616 2016-10-18 2016-10-18 18:46:10 by chengzi616
[Gaussian] [已完结]计算物理吸附的吸附能、范德华力应该用什么 (1/1526) lovebaby123 2016-10-18 2016-10-18 14:30:29 by zhou2009
[Gaussian] [已完结]scan总显示错误,计算到第6步就不算了输入文件文下面,求帮助 (4/901) sjh1598526 2016-10-17 2016-10-17 21:14:59 by sjh1598526
[量化图形 ] [已完结]用gOpenmol怎样做空间分布函数 (3/1507) C41014007 2016-03-29 2016-10-17 15:00:54 by 墨佳筱禾
[其他] [已完结]求助一篇文献 (1/304) 18304622290 2016-10-13 2016-10-14 08:31:10 by WanderingHeart
[Gaussian] [已完结]谁能帮我转一下chk文件? (5/915) 张开翅膀的鱼 2016-08-25 2016-10-13 23:34:22 by 张开翅膀的鱼
[ADF/Dal ] 使用ADF大神中有没有谁是贵州大学的? (13/1683) shasha87 2014-04-22 2016-10-12 16:00:47 by huyoucai
[其他] [已完结]好心人帮忙下一篇文献吧! (3/529) sunjianfei 2016-10-11 2016-10-12 08:48:14 by sunjianfei
[量化新手 ] [已完结]罗丹明6G测CdTe量子点的量子产率? (0/832) 平凡安静 2016-10-12 2016-10-12 08:18:09 by 平凡安静
[Gaussian] [已完结]求大神推荐几个研究荧光光谱的国外杂志,最好能能结合量化计算的 (2/347) zch2016 2016-10-11 2016-10-11 17:39:31 by 小范范1989
[Gaussian] [已完结]gaussian打不开fchk文件还能怎么绘制spin density图? (3/1056) 了了假僧 2016-10-07 2016-10-10 13:08:38 by 凯小萌
[量化新手 ] [已完结]请大神帮忙分析一下输出文件 (1/292) 112李玉莹 2016-10-10 2016-10-10 13:02:54 by 小范范1989
[Gaussian] [已完结]怎样计算该化学式的自旋多重度,急求 (4/920) 雨蝶飛 2016-08-22 2016-10-10 10:02:06 by 雨蝶飛
[Gaussian] [已完结]gview的gif的文件有问题请教一下 (5/1392) 啊琨 2016-09-30 2016-10-10 09:11:37 by 啊琨
[量化新手 ] [已完结]Combining Quantum Mechanics and Molecular Mechanics, Vol 59 (0123808987) (5/1353) fhse 2014-01-08 2016-10-09 14:23:36 by 苯大人:小智
[Gaussian] [已完结]本人研一,刚接触高斯,好多地方都不会,求助大神解答 (1/596) 雨林木木 2016-10-09 2016-10-09 10:12:41 by 小范范1989
[Gaussian] [已完结]linux提交高斯计算任务如何改变任务优先级 (1/1463) yezhonghua09 2016-10-05 2016-10-07 22:53:02 by FMStation
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