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[热点] 基金委咋了?2026年的指南还没有出来? mrkang 2026-01-20 刚刚
[Gaussian] 【求助】Mo赝势基组的设置 (3/1704) star2010 2010-11-15 2014-07-12 07:42:06 by qyyos
[量化新手 ] 量子化学入门对于数学的要求 (7/1930) jaja91133 2014-05-15 2014-07-11 22:48:52 by 寒雨人生
[Gaussian] [已完结][关贴]GaussView出现了The Cube Generator Failed. (0/2702) 子夜舞歌 2014-07-11 2014-07-11 20:10:40 by 子夜舞歌
[Gaussian] [已完结]freq 分析中断了,restart不成功,帮忙看看 (0/508) crystalzjy 2014-07-11 2014-07-11 17:50:19 by crystalzjy
[Gaussian] [已完结]如何用Gaussian得到激发态波函数 (0/688) fourkkk 2014-07-11 2014-07-11 17:35:14 by fourkkk
[Gaussian] [已完结][关贴]改变高斯view中原子的颜色 (2/2639) 赵文华110 2014-07-07 2014-07-11 15:10:00 by 赵文华110
[Turbomo ] [已完结]关于应用ORCA和高斯之间的问题 (8/2646) 布布_ 2014-07-08 2014-07-11 09:52:27 by beefly
[Gaussian] [已完结]这样的高斯计算可否? (6/1437) 学员ySkIWW 2014-07-09 2014-07-10 23:57:00 by 飞行鸟
[Gaussian] [专家] 几句话解释“为何Gaussian算的双原子分子力常数和文献值不同” (0/472) beefly 2014-07-10 2014-07-10 22:46:04 by beefly
[其他] [已完结]跪求有关于量子化硅硅键断裂的文献资源 (0/287) zjz_2013 2014-07-10 2014-07-10 20:43:24 by zjz_2013
[Gaussian] [已完结]利用Gaussian 做Amber计算 原子类型只能一个一个输入吗 (2/312) qinqs 2014-06-26 2014-07-10 15:17:39 by qinqs
[Gaussian] [已完结]怎么找到LANL2MB基组?在EMSL中对应于哪个? (3/766) qinqs 2014-07-07 2014-07-10 15:09:08 by qinqs
[Gaussian] 用Gaussian算有机共轭大分子时,怎样构建分子的共轭键?    ( 1 2 ) (14/2326) fujishima 2014-07-09 2014-07-10 12:49:28 by fujishima
[Gaussian] [已完结]按照教程高斯计算ECD谱出现错误 (0/851) xzhfood 2014-07-10 2014-07-10 11:48:53 by xzhfood
[量化图形 ] [已完结]请问如图所示的电子云密度图使用什么软件画的? (1/3512) hongckx 2014-07-10 2014-07-10 09:59:21 by Harold_Chou
[Gaussian] [已完结][关贴]gaussian view导出分子构型 (8/1659) 赵文华110 2014-07-07 2014-07-10 08:29:57 by xwnail2003
[Gaussian] [已完结]为什么DFT-D3算出来的能量与MP2算出来的相差比较大? (4/798) tahaomei 2014-06-28 2014-07-10 08:14:04 by tahaomei
[Gaussian] [已完结][关贴]为何一打开gaussview,电脑就死机? (6/1049) lorna639 2014-07-08 2014-07-10 08:10:02 by lorna639
[Gaussian] 大家在文献中见过的最大的分子有多大? (0/1710) damnSCI 2014-07-09 2014-07-09 23:41:30 by damnSCI
[Gaussian] 乙硼烷中的B原子到底是什么杂化方式? (9/3137) skywyy2011 2014-07-08 2014-07-09 12:28:38 by hakuna
[Gaussian] [已完结]势能面扫描固定部分坐标优化    ( 1 2 ) (11/1504) 医无止境 2014-07-09 2014-07-09 11:48:00 by oinkmasta
[Gaussian] USE sparse matrices 疑惑 (0/253) 雪狼乖乖 2014-07-09 2014-07-09 11:23:54 by 雪狼乖乖
[Gaussian] [已完结]请大家帮助我解决下找过渡态中的燃眉之急 谢谢!卡好久了。。。 (8/1618) 布布_ 2014-07-04 2014-07-09 11:03:12 by 布布_
[其他] [已完结][关贴]请问谁会算用原子化焓的方法算标准摩尔生成焓 (2/4101) 曼宁不言 2014-07-07 2014-07-08 19:58:22 by 绿遍山原
[其他] [已完结]请问用CaGe怎么输出富勒烯的坐标 (4/603) 绍敏郡主 2014-06-23 2014-07-08 15:53:36 by zuqiu
[Gaussian] [已完结]基组设置问题,急! (5/974) 书虫呆呆 2014-07-07 2014-07-08 13:48:28 by oinkmasta
[Gaussian] [已完结]高斯势能面扫描出错原因在哪 (2/1007) 小阿星 2014-07-07 2014-07-08 08:41:45 by 枪下游魂
[Gaussian] [已完结]g09报错求助 (6/1796) mengsk 2014-07-07 2014-07-08 08:35:55 by 枪下游魂
[文章故事] 文章修改意见,求大神给看看。后面这句求理解    ( 1 2 3 4 ) (35/2915) Goodliness 2014-07-03 2014-07-08 05:08:06 by agent99
[Linux应 ] [已完结]Gamess (3/568) laozheng 2014-07-06 2014-07-08 02:50:27 by beefly
[Gaussian] [已完结]如何使Gview显示结构优化过程中的所有的构型 (1/785) 医无止境 2014-07-07 2014-07-07 20:19:49 by qinqs
[个人文集] 精华I【zhou2009个人文集】极性键电子密度差Δρ的解析 (15/3676) zhou2009 2010-03-08 2014-07-07 15:52:49 by 李天帮
[个人文集] 【zhou2009个人文集】关于HF、H2O的电荷计算 (15/4117) zhou2009 2010-07-15 2014-07-07 15:39:49 by 李天帮
[Gaussian] [已完结]基组or结构问题,B3lyp优化成功,B3PW91/WB97XD优化全出错    ( 1 2 ) (16/2932) hythen 2014-07-04 2014-07-07 13:54:50 by lao7
[Gaussian] [已完结]gaussian SCRF=SMD输出文件读取 (3/1881) missducksong 2014-07-07 2014-07-07 11:05:55 by missducksong
[Gaussian] [已完结]请问如何在windows系统下实现高斯运行的高效率?    ( 1 2 ) (15/2556) fishgod 2014-07-03 2014-07-07 10:36:48 by fishgod
[Gaussian] [已完结]M06 系列的泛函哪种算红外光谱比较准? (0/359) xiemeng101 2014-07-07 2014-07-07 09:45:46 by xiemeng101
[Gaussian] [已完结]体系UV谱的对称性问题求解释 (7/1297) C_X_L 2014-07-03 2014-07-07 09:24:48 by 枪下游魂
[HyperCh ] [已完结]spin orbit ECP计算,输入文件怎么写? (5/1287) haoguoyu 2014-07-06 2014-07-07 09:06:41 by jiangning198511
[其他] [已完结]求大神推荐理论计算做的好的高校或中科院。    ( 1 2 ) (11/2303) 德gg 2014-07-05 2014-07-07 09:03:23 by jiangning198511
[Gaussian] [已完结]UPBE (4/818) tangjia16888 2014-07-03 2014-07-07 08:25:58 by 绍敏郡主
[Gaussian] [已完结]高斯09的chk文件转为高斯03的chk文件 (1/596) zhangyujin 2014-07-06 2014-07-07 08:15:54 by 枪下游魂
[Gaussian] [已完结]CIS做激发态优化求助 (1/396) chiweijie 2014-07-05 2014-07-07 07:59:07 by 枪下游魂
[Gaussian] [已完结]20金币求助,L-J势函数的sigma和epsilon怎么确定 (1/431) shaserena 2014-07-04 2014-07-06 20:07:14 by shaserena
[Gaussian] [已完结]请问Gauss中溶剂化的计算怎样指定溶剂 (7/5418) kaluoyi2008 2012-02-13 2014-07-06 18:13:22 by 小范范1989
[其他] [已完结]求助高手:用循环伏安数据求HOMO和LUMO能级轨道 (3/873) jp154917789 2014-07-04 2014-07-06 17:23:34 by anmin0127
[Gaussian] [已完结]溶剂化自由能 (1/721) 2009000141 2014-07-05 2014-07-05 22:30:06 by 2009000141
[其他] [已完结]紫外,荧光谱图分析 (0/631) duweiyuan 2014-07-05 2014-07-05 21:06:20 by duweiyuan
[其他] [已完结][关贴]密度泛函理论能计算两个官能团发生反应的可能性吗 (1/328) a479967958 2014-07-01 2014-07-05 19:47:48 by a479967958
[Gaussian] 【求助】使用gaussian的oniom+amber的时候出现错误 (8/2044) javacfish 2010-06-20 2014-07-05 19:13:35 by 岁月小浪花
[量化新手 ] [已完结]一个分子中,化学键越长,他的离解能就越小。但是我采用高斯计算的是相反的。 (2/817) 科比无敌 2014-07-05 2014-07-05 16:58:29 by sobereva
[NBO/AIM] [已完结]NRT计算出现这个结果? (1/792) qianbh 2014-06-28 2014-07-04 19:57:39 by qianbh
[其他] [已完结]大家谁接触过这个软件?MOLSOC V0.1 (0/352) luckyzly 2014-07-04 2014-07-04 18:48:44 by luckyzly
[量化新手 ] [已完结]高斯的计算结果怎么看 (2/2145) kaoyanhaizi 2014-07-04 2014-07-04 15:52:21 by xuxizhao
[Gaussian] [已完结]irc-forward方向的结果正常结束,但是能量曲线和梯度曲线有问题 (0/547) 会飞的鱼猫猫 2014-07-04 2014-07-04 13:54:08 by 会飞的鱼猫猫
[NBO/AIM] [已完结]AIM分析单击零界点总出现nothing chosen (0/242) yangyan19890 2014-07-04 2014-07-04 10:58:15 by yangyan19890
[量化新手 ] [已完结]C6H5CN是什么构型的不是C2V对称的吗? (6/1180) 768805354 2014-07-02 2014-07-04 10:03:57 by 768805354
[Gaussian] [已完结]请教各位:如何快速有效地找到链状化合物的稳定构象? (1/371) xiaowandouer 2014-07-03 2014-07-04 00:08:22 by agent99
[量化新手 ] [已完结]量子化学题目求助 (0/217) pcczhouwei 2014-07-03 2014-07-03 22:01:56 by pcczhouwei
[量化图形 ] [已完结][关贴]求助软件SpecDis v1.50或者其他版本 (0/1690) liyuan2008 2014-07-03 2014-07-03 21:43:49 by liyuan2008
[量化新手 ] [已完结][关贴]量子化学 (0/262) pcczhouwei 2014-07-03 2014-07-03 21:40:12 by pcczhouwei
[量化图形 ] Surfer8,一个作图软件,用来做势能面很快捷    ( 1 2 3 4 5 ) (评阅+8) (40/5491) 鱼妃 2011-04-25 2014-07-03 17:21:31 by meimeiok
[其他] [已完结][关贴]微扰法和变分法的课件求助 (0/214) 清泥-3 2014-07-03 2014-07-03 16:45:31 by 清泥-3
[Gaussian] [已完结]用OPT和Freq优化,要继续算核磁怎样写输入文件? (7/1381) 戴世杰 2014-07-02 2014-07-03 11:47:08 by 枪下游魂
[Gaussian] TDDFT计算紫外吸收 (6/1683) 流水-涓涓 2014-06-27 2014-07-03 11:34:37 by ZJboy
[Gaussian] [已完结]关于用Gaussview 可视化2s轨道的问题 (2/703) aioroslove 2014-07-03 2014-07-03 10:51:33 by aioroslove
[Gaussian] [已完结]单点不收敛 (1/755) chemmtf 2014-07-03 2014-07-03 10:38:09 by 枪下游魂
[Gaussian] 【求助】构型优化时,There are no atoms in GConA是什么问题 (4/1485) ytwen 2010-11-23 2014-07-03 09:27:06 by syq.0522
[文章故事] 什么是一流的TOC?我的经验 (15/3466) yjcmwgk 2012-04-08 2014-07-03 08:12:15 by 小毛球
[Gaussian] f电子真是要命啊,各种方法和基组算出来结果都不一样 (9/843) 绍敏郡主 2013-12-24 2014-07-03 07:24:33 by 绍敏郡主
[量化图形 ] [已完结]chemcraft打不开文件 (5/1697) shuangliu 2012-09-02 2014-07-02 18:14:25 by zuocuiping
[其他] [已完结]求助解题 (0/171) lcy643382 2014-07-02 2014-07-02 17:38:07 by lcy643382
[Gaussian] [已完结]如何采用高斯计算反应电位 (0/866) appletree 2014-07-02 2014-07-02 13:47:05 by appletree
[Gaussian] [已完结]怎么用GAUSS09计算Franck-condon因子    ( 1 2 ) (10/1632) handsome_yj 2011-09-07 2014-07-02 12:49:39 by zhangyujin
[Gaussian] [已完结]用TdDFT算激发态的前线轨道,单线态还是三线态? (8/2320) 戴世杰 2014-07-01 2014-07-02 12:37:53 by ZJboy
[Gaussian] [已完结]求助,L502错误,这是哪里出了问题,该怎么解决呢?帮忙看看。非常感谢    ( 1 2 ) (12/1609) 1014104472 2014-07-01 2014-07-02 11:20:40 by 1014104472
[Gaussian] TDDFT cam-b3lyp计算荧光 (7/2617) jessesunlu 2014-06-30 2014-07-02 11:14:17 by lihb734
[文章故事] Gaussian09 CCSD WIN7 内存 导致优化失败 (1/794) 雪狼乖乖 2014-07-02 2014-07-02 09:56:20 by 枪下游魂
[Gaussian] [已完结]磷光材料三线态时的MLCT%的计算方法及计算公式? (0/277) tangjia16888 2014-07-02 2014-07-02 09:56:10 by tangjia16888
[量化新手 ] [已完结]【求助】如何计算Molecular的 volume 和surface area (2/564) shikaiyuan 2014-06-27 2014-07-01 23:52:12 by 戴世杰
[ADF/Dal ] [已完结]Dalton2013.3内存不够的错误怎么解决 (2/866) zhangyujin 2014-06-30 2014-07-01 20:06:00 by zhangyujin
[ADF/Dal ] [已完结]求助一个ADF软件 (0/570) zhliang555 2014-07-01 2014-07-01 17:18:33 by zhliang555
[Gaussian] [已完结][关贴]QPErr --- An ambiguous keyword was detected. (2/2794) anmin0127 2014-07-01 2014-07-01 16:38:00 by anmin0127
[Linux应 ] 高斯计算的时候,批量提交td文件的脚本。 (3/1488) 小范范1989 2014-06-30 2014-07-01 16:31:09 by yjcmwgk
[量化新手 ] [已完结]Fe7Cu6簇合金模型的参数设置问题 (5/626) 催化剂小常 2014-06-09 2014-07-01 10:33:44 by 卡开发发
[Gamess/ ] [已完结]硼的最稳定结构 (0/924) linbin1990 2014-07-01 2014-07-01 10:20:20 by linbin1990
[Gaussian] 请问高斯的输出文件里出现这句话是什么意思 (1/638) 绍敏郡主 2014-06-30 2014-07-01 08:08:48 by 枪下游魂
[量化新手 ] [已完结]跃迁偶极距 (0/348) 605167923 2014-06-30 2014-06-30 22:09:31 by 605167923
[ADF/Dal ] 【求助】用ADF做过渡态优化和频率分析的时候,可以设置温度和压力吗 (2/595) lxmn 2010-06-04 2014-06-30 17:12:17 by ygq1990
[量化新手 ] 支撑你们在量化专业做研究的动力是什么?    ( 1 2 3 ) (23/1992) learnforever 2014-06-27 2014-06-30 15:50:29 by learnforever
[Gaussian] [已完结]H2O的最高占据轨道是第几个轨道? (2/769) 陈克柔同学 2014-06-29 2014-06-30 11:33:35 by 卡开发发
[Multiwfn] [已完结]关于ELF的问题。 (6/1659) panger 2014-06-28 2014-06-30 10:02:57 by panger
[Gamess/ ] [已完结]Gamess优化的收敛限限制 (4/1093) sujialing 2014-06-26 2014-06-30 09:49:26 by QuantumChemy
[Gaussian] [已完结]温度升高反应能垒升高 (0/601) ryxiao 2014-06-30 2014-06-30 04:24:29 by ryxiao
[Gaussian] [已完结]计算出错 (6/871) liuwenfang 2014-06-27 2014-06-29 09:42:56 by liuwenfang
[量化新手 ] [已完结]想做一个nπ*的跃迁, (1/454) 下裡巴人 2014-06-28 2014-06-29 06:00:12 by gmy1990
[其他] [已完结]Calypso咨询 (1/532) xllifan 2014-06-28 2014-06-29 03:06:26 by youyno
[其他] [已完结]急求,量化计算,关于手性拆分的最低能垒差值 (0/540) 枫叶林的小窝 2014-06-28 2014-06-28 20:45:04 by 枫叶林的小窝
[Gaussian] [已完结]Gaussian09不能运行,报错: cannot exceute binary file (1/753) cug_zhang 2014-06-28 2014-06-28 19:28:01 by fish.yfyh
[量化新手 ] [已完结][关贴]安装material studio7.0出错 (4/978) 御剑屠龙 2014-03-31 2014-06-28 18:35:19 by 御剑屠龙
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