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[热点] 计算机、0854电子信息（085401-058412）调剂 b90tbv 2026-01-17 刚刚
[Gaussian] [已完结]QST2 过渡态计算 Error in internal coordinate system. (1/1032) Lord212 2016-01-25 2016-04-16 06:31:25 by jiangxia0909
[Gaussian] [已完结]新人求助 (0/295) 爱人者人爱之 2016-04-15 2016-04-15 11:32:09 by 爱人者人爱之
[量化新手 ] 优化后的结构不显示频率 (5/1091) 方少勤 2016-03-19 2016-04-15 10:03:32 by Lucy_12345
[Gaussian] [已完结]M06与B3LYP的区别，M06_2X与M06的区别 (1/3581) w824194485 2016-04-14 2016-04-14 23:56:34 by 不取俗名
[Gaussian] [已完结]自洽收敛到最高自旋态 (0/273) 天空苍穹 2016-04-14 2016-04-14 16:52:58 by 天空苍穹
[Gaussian] [已完结]求推荐一些关于计算紫外吸收及发射光谱的文章 (2/821) zch2016 2016-04-14 2016-04-14 15:32:22 by zch2016
[Gaussian] 怎么查看Gaussian是64位还是32位？ (5/1144) pgohi 2016-04-10 2016-04-14 14:05:04 by qchem
[量化新手 ] [已完结]密度泛函理论 (0/1217) xzkwo 2016-04-13 2016-04-13 21:13:23 by xzkwo
[Gaussian] 量化估算物质的介电常数的方法    ( 1 2 ) (18/7361) coolrainbow 2011-12-06 2016-04-13 13:06:49 by 悦紫123
[Gaussian] [已完结]怎么画HOMO，LUMO轨道？ (6/4323) pxhl 2016-04-09 2016-04-13 09:37:08 by angelliuwu
[Gaussian] [已完结]频率分析 (4/752) younggood 2016-04-12 2016-04-13 08:42:22 by younggood
[Gaussian] [已完结]量子化学 (5/955) 二壮子小姐 2016-04-08 2016-04-12 20:48:53 by 二壮子小姐
[Gaussian] [已完结]降低能垒 (5/1710) younggood 2016-04-08 2016-04-12 16:45:48 by liuchangchi
[Gamess/ ] [专家] 计算内坐标（键长、键角、二面角）绝热力常数和绝热频率的程序 (1/1246) beefly 2012-10-06 2016-04-12 06:23:07 by 498746012
[Gaussian] [已完结][关贴]求助高斯生成cube文件出错 (0/2869) 豪雨无声 2016-04-11 2016-04-11 15:03:18 by 豪雨无声
[Gaussian] [已完结]Gaussian使用新手，求解波函数求助！ (1/455) 虫虫的小宇宙 2016-04-01 2016-04-11 13:46:18 by 不取俗名
[Gaussian] [已完结]求计算一个简单小分子的尺寸-用Gaussian (4/2728) ca3po42 2013-08-23 2016-04-11 13:10:05 by likun_2008
[Gaussian] [已完结]求助怎么算分子的前沿电子密度轨道系数 (0/566) Jesly521 2016-04-11 2016-04-11 12:19:30 by Jesly521
[NBO/AIM] [已完结]NBO分析后看分子轨道图的错误。 (3/1612) molx79 2015-03-29 2016-04-11 10:44:16 by 不取俗名
[Gaussian] 计算含la系的Dy对应富勒烯体系，总是不收敛，大家帮我分析分析    ( 1 2 ) (12/1587) zc311213 2016-04-07 2016-04-10 23:54:16 by deitydeng
[其他] 想学理论，无论如何。 (2/560) 寒雨人生 2012-10-26 2016-04-10 21:25:38 by akaishuichi6
[已完结]模拟零基础，想模拟高分子聚合物对重金属离子或单质的吸附，请您... (3/617) yveshang 2016-01-12 2016-04-10 19:38:40 by zhangyu8771
[Gaussian] [已完结]Gauss结构优化问题 (8/1392) obaica 2016-04-08 2016-04-10 18:21:10 by obaica
[Multiwfn] 在Multiwfn四处攻城略地的情况下，我可以宣布NLO Calculator接近寿终正寝了 (9/2383) yjcmwgk 2015-08-17 2016-04-10 18:13:41 by SC20131111
[量化新手 ] [已完结]关于过度态理论的问题 (0/306) rbysdzyga 2016-04-10 2016-04-10 12:59:50 by rbysdzyga
[Gaussian] [已完结]Gaussian资源求助 (4/1035) 半步沧澜2K 2016-04-07 2016-04-10 00:14:36 by paramecium86
[量化新手 ] [已完结]请问高斯计算的输入文件怎么写 (7/1344) 是谁留念 2016-04-05 2016-04-09 18:34:21 by obaica
[Gaussian] [已完结][关贴]求量化计算高手帮忙计算三氟一氯甲烷离子的势能曲线，定重谢！！！ (0/235) gqtang 2016-04-09 2016-04-09 12:35:45 by gqtang
[Gaussian] [已完结]质子转移的优化问题 (2/424) 清枫永恒 2016-04-06 2016-04-09 10:12:24 by 1989shaonan
[Gamess/ ] [已完结]求助Gamess下载及安装 (0/4110) xiangxiangnx 2016-04-09 2016-04-09 00:54:29 by xiangxiangnx
[其他] [已完结]谁知道自旋磁化什么意思 (2/1087) liuliu198844 2016-04-08 2016-04-08 18:37:19 by liuliu198844
[Gaussian] [关贴]咨询一下黄昆因子的概念以及物理意义。 (0/3245) 小范范1989 2016-04-08 2016-04-08 16:09:41 by 小范范1989
[Gaussian] [已完结][关贴]求一个带键函数的Gaussian输入文件 (0/213) K372 2016-04-08 2016-04-08 15:05:23 by K372
[Gaussian] [已完结]求教SM2溶剂化输入文件 (1/291) lenyeyuefeng 2016-04-08 2016-04-08 10:11:47 by 鑫鑫0001
[量化新手 ] [关贴]咨询一下黄昆因子的概念，物理意思，谢谢指点 (0/1427) 小范范1989 2016-04-07 2016-04-07 17:51:28 by 小范范1989
[Gaussian] [已完结]求助计算两个分子不同距离的能量 (0/166) likun_2008 2016-04-07 2016-04-07 17:32:02 by likun_2008
[NBO/AIM] [已完结]高斯03 NBOread计算NCE出错 (0/464) ZHOUQIAOQIAO 2016-04-07 2016-04-07 10:25:00 by ZHOUQIAOQIAO
[NBO/AIM] 【求助】Gaussian 中的NBO分析 (5/4147) hustyh0801 2011-03-09 2016-04-07 07:10:08 by ZHOUQIAOQIAO
[NBO/AIM] [已完结]求助NBO6.0安装Gaussian 09 Rev D.01    ( 1 2 ) (10/3521) 小窗夜梦 2014-04-02 2016-04-07 07:03:12 by ZHOUQIAOQIAO
[Gaussian] [已完结][关贴]求助一下用混合基组做溶剂化出错，求解决方法 (0/406) liweiyi123456 2016-04-06 2016-04-06 15:12:29 by liweiyi123456
[Molpro/ ] Molpro内存不足    ( 1 2 3 ) (22/3472) tiechong 2014-02-17 2016-04-06 12:18:48 by qinqin929398
[Gaussian] [已完结]高斯软件 (1/400) 二壮子小姐 2016-04-02 2016-04-06 08:44:21 by 冯林雁
[Gaussian] [已完结][关贴]求助三重态能级 (2/901) lincunshen 2016-04-03 2016-04-04 08:11:00 by lincunshen
[量化新手 ] [已完结]优化好分子结构后，读取chk文件，继续计算频率，出错 (2/1065) SJZ0508 2016-04-03 2016-04-04 07:59:51 by 小范范1989
[Gaussian] [已完结]【求助】关于高斯计算反应能垒和反应热的误差范围问题 (0/1352) coollx 2016-04-03 2016-04-03 11:56:35 by coollx
[Gaussian] [已完结][关贴]求G啊ussView 5.0.9 安装序列号，谢谢！ (0/225) 卡西莫多 2016-04-03 2016-04-03 10:29:25 by 卡西莫多
[量化新手 ] [已完结]关于单重态和三重态    ( 1 2 ) (16/6869) lastzealot 2016-03-29 2016-04-02 23:14:49 by lzuwb
[量化图形 ] [已完结]如何将Multiwfn产生的ELF.cub放到VMD里 (2/944) w-y-x 2016-04-01 2016-04-02 14:51:18 by w-y-x
[Gaussian] [已完结]关于高斯软件计算前线电子密度的问题 (2/1677) tonyqu0814 2016-01-27 2016-04-02 13:04:19 by liuxing829
[Gaussian] [已完结]opt优化出错 Error in internal coordinate system (0/1548) AkAFootman 2016-04-02 2016-04-02 13:00:10 by AkAFootman
[ChemOff ] [关贴]咨询一下origin如何做出如下的图像？谢谢 (0/636) 小范范1989 2016-04-02 2016-04-02 11:48:23 by 小范范1989
[其他] Einstein crystal 计算固体的自由能 (3/443) 1046230808 2016-04-01 2016-04-02 10:05:40 by jiedao
[量化新手 ] [已完结]怎样用s型高斯基组拟合STO？请问有人知道算法或者程序吗？ (0/363) Supernova86 2016-04-02 2016-04-02 00:13:06 by Supernova86
[Gaussian] [已完结]五个原子的过渡态寻找 初学找的太盲目 计算大概15分钟 (5/1029) 何彦辉 2016-03-15 2016-04-01 20:19:29 by tn1211030106
[Gaussian] [已完结]Gaussian09计算 (9/1739) 709944890 2016-03-31 2016-04-01 18:47:13 by 709944890
[Gaussian] [已完结]请问用高斯计算焓熵等热力学参数时，考虑到振动的贡献了吗 (1/620) lastzealot 2016-04-01 2016-04-01 17:19:55 by lishijunzong
[其他] [已完结]振动能级与化学反应难易性的关系 (0/350) 小熙小7 2016-04-01 2016-04-01 13:41:58 by 小熙小7
[Gaussian] [已完结]质谱裂解过程中的碎片结构，需要对碎片结构进行优化吗？ (0/319) yinzhihui9 2016-04-01 2016-04-01 12:17:08 by yinzhihui9
[其他] linux下载网址及安装视频 (32/1536) woxiangfei 2012-03-29 2016-04-01 11:35:40 by chemistry2006
[Gaussian] [已完结]请问freq默认计算的是298K下的热力学参数吗？ (5/872) lastzealot 2016-03-31 2016-04-01 09:33:01 by 枪下游魂
[Gaussian] 求大神帮我看看我的input文件为什么老是报错，谢谢 (2/597) lizongy 2016-03-31 2016-04-01 08:45:03 by lizongy
[Gaussian] [已完结][关贴]gaussian oniom计算想保留并应用MM 部分的电荷，只计算QM的电荷 (1/898) hanyanxiao89 2016-03-31 2016-03-31 23:45:55 by hanyanxiao89
[量化新手 ] 芳香性分子的能带 (1/283) Chem-香帅 2016-03-31 2016-03-31 22:19:34 by Chem-香帅
[量化新手 ] [已完结][关贴]自旋密度 (0/2912) 天空苍穹 2016-03-31 2016-03-31 21:28:53 by 天空苍穹
[Gamess/ ] [已完结]关于GAMESS-US引用外部基组文件的求助 (4/896) fzliyang 2016-03-31 2016-03-31 16:50:00 by fzliyang
[Gaussian] [已完结]Ar原子作用势能曲线扫描问题 (9/1518) tahaomei 2012-04-06 2016-03-31 08:25:50 by 鲁邦
[量化图形 ] [已完结]GaussianView生成的密度差-得失电子能改变颜色吗 (3/1191) molx79 2014-12-17 2016-03-30 15:04:21 by 九尾肥狐狸
[Gaussian] [已完结]Gaussian输出结果中的自旋问题 (1/617) xxpywz 2014-06-07 2016-03-30 13:09:57 by 小小妞！
[其他] [已完结]菜鸟求助，老师给了一个分子让优化，可总是错误，求大神指点    ( 1 2 3 ) (22/2703) lofed 2014-04-02 2016-03-30 12:45:00 by yanjaying327
[Molpro/ ] [已完结]ccsd（t）是否默认使用frozen-core approximation (2/1473) kent1022 2016-03-26 2016-03-30 11:23:50 by 清新俊逸
[Gaussian] [已完结]高斯求助 (0/303) ll5207 2016-03-30 2016-03-30 10:33:38 by ll5207
[Gaussian] 【求助】离域能（芳香性）计算 (6/3228) czjdingyi 2011-02-14 2016-03-29 17:53:44 by qq807958993
[Gaussian] [已完结]求助如何固定原子坐标进行优化，快搞疯了    ( 1 2 ) (16/4174) muxiachuixue 2012-02-18 2016-03-29 17:52:34 by 18853717941
[Gaussian] [已完结]高斯优化问题 (5/1001) ll5207 2016-03-28 2016-03-29 15:44:10 by 三方石墨
[Gaussian] [已完结]纳米石墨烯输入文件 (1/702) 愤怒的小强 2016-03-29 2016-03-29 11:45:14 by 小范范1989
[其他] [已完结]矿物的热解动力学机理的研究方法 (3/497) 飞行系 2016-03-25 2016-03-29 09:57:37 by lrylsy
[ADF/Dal ] [已完结]ADF问题求助 (0/529) 探索迷途 2016-03-28 2016-03-28 21:25:07 by 探索迷途
[ADF/Dal ] [已完结]ADF2014做的EDA,out文件中怎么没有色散能项？ (1/656) xzxueren 2016-03-08 2016-03-28 21:12:07 by 探索迷途
[Gaussian] 【求助】为什么要这么做结构优化？ (评阅+2) (3/1307) snoopyzhao 2010-05-02 2016-03-28 10:57:49 by huilovezhe
[其他] 量化试题及其答案 (30/1692) winydy2012 2012-02-20 2016-03-28 07:28:11 by scunus
[量化新手 ] [已完结]量子化学B3LYP基组不能计算对称结构吗？怎么解决呢 (6/905) xysxys 2016-01-18 2016-03-28 06:54:28 by 间换个天
[Gaussian] [已完结][关贴]在直角坐标系构造IRC路径（从过渡态到平衡构型并外推到另一側） (0/235) wufengseu 2016-03-27 2016-03-27 11:37:43 by wufengseu
[Gaussian] [已完结]优化第一激发态时分子结构改变怎么回事？ (2/798) pxhl 2016-03-24 2016-03-26 23:50:00 by 三石草祭
[HyperCh ] Hyperchem搜索构象的问题 (2/1033) 111222000 2013-08-21 2016-03-26 23:21:52 by aydchp
[Gaussian] [已完结]用高斯mp2/aug-cc-pvdz 方法 不知道为什么卡在一半没算了 任务也没有终止 (0/593) eva_dan 2016-03-26 2016-03-26 13:42:25 by eva_dan
[Gaussian] [已完结]400+原子体系能量计算 (0/254) Fimder_4 2016-03-26 2016-03-26 09:04:52 by Fimder_4
[Gaussian] [已完结]用QCISD方法优化结构时，出现l913错误，已经设置maxcyc=200 (2/1277) 844698031 2016-03-21 2016-03-25 22:46:20 by virtualzx
[Gaussian] [已完结]模拟量子点受力之后禁带宽度的变化可以用高斯么？    ( 1 2 ) (10/1148) yaozihao31 2016-03-21 2016-03-25 08:51:57 by 陆云666
[Gaussian] [已完结]高斯09 怎样计算甲烷的红外和拉曼光谱 (5/2685) zhouyi-木木 2016-03-14 2016-03-25 07:53:18 by 枪下游魂
[Gaussian] [已完结]图中S2，S1是怎么得到的？ (8/2506) qinyuzhu5233 2011-07-23 2016-03-25 05:45:40 by huilovezhe
[Gaussian] [已完结]Gaussian 09 中溶剂化的荧光发射    ( 1 2 ) (QC强帖+2)(11/5207) daidai~ 2011-08-23 2016-03-24 17:07:23 by whupuppy
[Gaussian] [已完结]DNAN mechanism (0/250) 6309155 2016-03-24 2016-03-24 09:19:25 by 6309155
[量化新手 ] 【求助】castep掺杂原子位的选择 (4/1350) luobenhua 2010-07-22 2016-03-24 08:24:42 by 骏驰青峰
[Gaussian] [已完结]Rou for more than 48MB memory 怎么破？ (3/1676) 349818958 2015-04-16 2016-03-24 07:12:32 by Jesly521
[Gaussian] [已完结]请问高斯可以算量子点的禁带宽度么？ (0/782) yaozihao31 2016-03-23 2016-03-23 23:17:00 by yaozihao31
[Gaussian] [已完结][关贴]菜鸟请教如何固定二面角用高斯进行结构优化 (2/969) ztf3270898 2016-03-23 2016-03-23 22:18:40 by ztf3270898
[Gaussian] [已完结]优化激发态报错Atom specifications unexpectedly found in input stream (0/4068) Frank2517 2016-03-23 2016-03-23 21:39:26 by Frank2517
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