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[热点] 救命帖 xiaoyu2022 2026-01-26 刚刚
[其他] [已完结]求助自由基供体最低激发态能量的计算! (1/926) erinic 2012-03-19 2012-03-19 15:49:01 by erinic
[其他] [已完结]oniom方法的输入文件 (1/898) xujiajia 2012-03-19 2012-03-19 15:14:52 by xuhu_11
[量化新手 ] [已完结]What is the difference between NAO and ANO? (8/2038) luqing6879 2012-03-10 2012-03-19 13:41:33 by sobereva
[Gaussian] [已完结]求甲基丙烯酸甲酯偶极距 (4/716) jokeregg 2012-03-17 2012-03-19 10:42:30 by jokeregg
[Gaussian] 过渡态搜索 (5/1018) wangyoucheng 2012-03-14 2012-03-19 09:55:42 by wangyoucheng
[Gaussian] [已完结]求教聚合物的结构优化和建模问题~~ (1/481) yanwuyu123 2012-02-01 2012-03-19 09:45:57 by damihu2011
[量化图形 ] 【求助】怎么在gauss view 中画聚合物?    ( 1 2 ) (13/3811) xijiewei 2010-05-09 2012-03-19 06:07:00 by damihu2011
[Gaussian] [已完结][关贴]高斯溶剂模型计算出错,望大家赐教!谢谢! (评阅+30) (1/718) 飘逸313 2012-03-17 2012-03-18 13:20:09 by 飘逸110
[Gaussian] 势阱中的小狗,努力翻越势垒,就是翻不过去,太可爱了(gif小动画)    ( 1 2 ) (14/1823) yjcmwgk 2012-03-15 2012-03-18 10:29:12 by 张璐虹
[Gaussian] [已完结]优化结果的判断 (5/1290) crystalzjy 2012-02-22 2012-03-18 09:09:52 by 21018060
[量化新手 ] [已完结]求外文文献 (2/388) lixxxd 2012-03-16 2012-03-17 20:27:23 by lixxxd
[其他] 【调查】有多少人在用Pauling分子模拟平台?效果如何?    ( 1 2 3 ) (20/1631) xiaowandouer 2010-10-14 2012-03-17 14:15:10 by youzhizhe
[Gaussian] [已完结]想要计算Mulliken spin density需要加什么关键词 (2/566) 365tian 2012-03-15 2012-03-16 22:18:47 by 2446306169
[量化新手 ] [已完结]帮忙说说怎样容易找过渡态? (8/2251) lixxxd 2012-03-14 2012-03-16 22:03:53 by lixxxd
[其他] [已完结]生物酶 (3/402) 0709436 2012-02-19 2012-03-16 16:07:33 by baodanzhang
[Gaussian] [已完结]【求助】NBO轨道指的是nbo电荷的分布情况吗? (3/2636) loovfnd 2012-03-14 2012-03-16 10:27:20 by zhou2009
[Gaussian] [已完结]Gaussian优化出错,求助,谢谢 (8/1945) 2311248tfw 2012-03-14 2012-03-16 00:41:01 by 2311248tfw
[量化新手 ] [已完结]自旋多重度问题 (1/350) 泪之瞳 2012-03-15 2012-03-15 22:47:24 by viger87
[Gaussian] [已完结]计算一个簇模型时,被钴原子难住了~~求教。 (7/1521) ghcacj 2012-03-15 2012-03-15 22:06:25 by zhangmt
[Molpro/ ] 全国第二届理论与计算化学软件Molpro Molcas培训班    ( 1 2 ) (19/4424) kexueshi 2012-02-16 2012-03-15 21:35:30 by kexueshi
[Gaussian] [已完结]gaussian激发能和gamess的不一样? (2/389) Roseshu 2012-03-15 2012-03-15 21:03:18 by lihb734
[HyperCh ] [已完结]2:1 配位,求平衡常数 100金币相送 (2/424) ntrdyb 2012-03-13 2012-03-15 20:34:55 by ntrdyb
[其他] [已完结]晶体数据库CCDC (5/3091) yxk8712 2011-08-05 2012-03-15 18:17:58 by boylc789
[Gaussian] [已完结]L502和L508如和解? (3/896) tudoudigua 2012-03-14 2012-03-15 17:58:01 by chenlw
[Gaussian] [已完结]找过渡态 (7/1212) happy111839 2012-03-04 2012-03-14 20:47:02 by purplez
[Gaussian] 【求助】溶剂化效应计算 (2/1086) TaoB 2010-05-13 2012-03-14 17:48:04 by hlq3175
[已完结]在MS中用Gaussian模块计算,为什么老是失败 (2/1417) 秦巴农夫 2012-03-14 2012-03-14 17:41:18 by 秦巴农夫
[其他] [已完结]复试考结构啊,,怕 (1/273) 631198640 2012-03-14 2012-03-14 16:46:22 by 一起来化学
[Gaussian] [已完结]求助:Z矩阵的写法。。。 (2/1075) xrhinoceros 2012-03-13 2012-03-14 16:10:45 by 369793730
[ADF/Dal ] [已完结]急请同胞们帮忙 (5/697) liping888 2012-02-21 2012-03-14 14:07:54 by wntc
[Gaussian] [已完结][关贴]小女子关于Gaussian 的一些问题,初涉入此方面,请老虫们口若悬河发表意见。    ( 1 2 ) (19/2328) molly0711 2011-10-25 2012-03-14 14:03:10 by alpha.yang
[Gaussian] [已完结]溶剂效应和优化过渡态的问题    ( 1 2 ) (10/2455) ldzh0531 2011-12-10 2012-03-14 13:09:21 by 369793730
[Gaussian] [已完结][Fe(ttd)2(NCS)2].H2O分子的 ccdc代码 (1/271) li643571748 2012-03-14 2012-03-14 11:02:02 by zhou2009
[Gaussian] [已完结][关贴]高斯运行l301出错,怎么解决 (9/5099) bird37 2012-03-14 2012-03-14 10:47:54 by meteoric30
[Gaussian] [已完结][关贴]双重结构 (1/299) bird37 2012-03-14 2012-03-14 10:24:13 by meteoric30
[Gaussian] [已完结]【求助】 [Fe(ttd)2(NCS)2].H2O分子的 ccdc代码 (0/270) li643571748 2012-03-14 2012-03-14 09:42:59 by li643571748
[个人文集] 念旧与Fortran (评阅+5) (QC强帖+1)(7/2626) yyqiao 2011-05-10 2012-03-14 09:09:25 by 泡泡咕咕龙
[其他] [已完结]理论计算开路电压 (4/2315) wzmn-1987 2012-03-13 2012-03-14 07:40:36 by wzmn-1987
[ChemOff ] [已完结]如何用3D Chem画分子间氢键 (1/4604) vsl74 2011-12-20 2012-03-14 05:57:08 by 前世飞儿
[NBO/AIM] [已完结]怎么样用choose把CH3NH2分成两个unit (7/1283) kathy2008 2012-03-13 2012-03-13 22:19:22 by kathy2008
[Gaussian] [已完结]基组选择问题 (2/483) 秦巴农夫 2012-03-12 2012-03-13 21:56:15 by 秦巴农夫
[其他] [已完结]这种激发态扫描图是怎么做的(Linear interpolation step不知道具体是指什么)    ( 1 2 ) (16/2050) daiyulan85 2012-03-06 2012-03-13 20:36:02 by viger87
[Gaussian] [已完结]关于resolution-of-the-identity近似? (2/820) suosuosky 2012-03-13 2012-03-13 10:38:01 by suosuosky
[Gaussian] [已完结]新手无脑问题,希望有人解答~谢谢!(句法错误) (6/1585) 黑狼鸟 2012-03-08 2012-03-13 09:59:10 by 黑狼鸟
[Gaussian] [已完结]用g03计算溶剂化效应时,出现了l502的错误,请高手指教 (4/1366) wazhutao 2012-02-23 2012-03-13 09:57:29 by wazhutao
[Gaussian] [已完结]请教pop=reg参数和布居分析的概念 (2/2811) huangda 2012-03-12 2012-03-13 09:52:37 by huangda
[ADF/Dal ] 求助 (1/292) liping888 2012-03-10 2012-03-13 09:05:20 by yoghurt117
[ChemOff ] [已完结]用CHEM3D软件PM3理论水平计算分子轨道却无法显示轨道能量 (5/2700) xiaoxiao1990 2012-03-11 2012-03-12 17:06:48 by xiaoxiao1990
[Gaussian] [已完结]GAUSSIAN中eigenvalue following(EF)的算法 (5/1194) ludeng8710 2012-03-11 2012-03-12 11:43:55 by ldzh0531
[其他] [已完结]求助Li3BN2的熵值 和定压摩尔热容Cp 热膨胀系数 体积模量 (1/596) yhme-327 2012-03-05 2012-03-12 08:34:02 by yhme-327
[其他] [已完结]求,激发态计算,或者激发态动力学方向的文献推荐~ (0/293) zhangtianyun 2012-03-11 2012-03-11 19:26:36 by zhangtianyun
[Gaussian] [已完结]分子的总能量计算问题 (2/1224) woxiangfei 2012-03-11 2012-03-11 16:33:52 by yanrding
[量化图形 ] 嘿嘿,刚看到的sobereva大姐的Multiwfn2.2.1,终于有linux版本啦…… (4/1210) 寒雨人生 2011-12-16 2012-03-11 13:59:16 by liuying287
[Gaussian] [已完结][关贴]结构收敛与scf收敛的关系 (7/1701) ldzh0531 2012-03-05 2012-03-10 16:57:30 by yanrding
[Gaussian] [已完结]请问BSSE校正除了振动光谱(红外),还能校正紫外和荧光吗? (1/268) NUPT 2012-03-08 2012-03-10 16:12:01 by yanrding
[其他] 大家都来说说呗 (0/193) chiweijie 2012-03-10 2012-03-10 13:10:18 by chiweijie
[Gaussian] 【求助】ECD计算 (3/769) kekexiliwolf 2011-01-11 2012-03-10 11:32:54 by takeeasy123
[文章故事] 老美也有灌文章的,天下乌鸦一般黑啊 (4/1446) 学员f8qsBw 2012-03-08 2012-03-10 10:35:31 by Quan.
[Gaussian] [已完结]高斯模拟水溶液中分子相互作用 (1/735) 南方部落 2012-03-09 2012-03-10 09:51:54 by 南方部落
[Gaussian] [已完结][关贴]初级入门错误 求助 (5/1296) leospindrift 2012-03-09 2012-03-10 08:49:50 by djl2008d
[Gaussian] [已完结]关于稳定结构的计算,我遇到一个奇怪的现象 (3/1330) Captain-Jack 2011-08-12 2012-03-10 05:45:55 by Captain-Jack
[Gaussian] [已完结]Eu2+对应的电子亲和能是多少? (7/970) ying110011 2012-03-06 2012-03-10 02:47:45 by mchen10
[其他] 【讨论】分子轨道理论在分析化学反应方面具有普适性吗? (2/423) mophyworld 2012-03-07 2012-03-09 22:14:30 by mophyworld
[Gaussian] [已完结]关于不同基组算不同原子的问题 (6/2124) daniell251 2012-03-05 2012-03-09 20:56:01 by ldzh0531
[Gaussian] [已完结]高斯对多分子体系的构型优化 (4/2546) starry99 2011-06-12 2012-03-09 17:28:51 by zhaochuanfan
[已完结]氢原子高斯基函数正交归一化! (0/1148) itismineok 2012-03-09 2012-03-09 15:55:31 by itismineok
[其他] [关贴]晶体结构和优化结构的比较 (5/2017) tiechong 2012-03-09 2012-03-09 14:31:13 by jiewei
[Gaussian] [已完结][求助]有关guassian view 画图 (7/2159) hlq3175 2012-03-03 2012-03-09 13:35:22 by hlq3175
[Gaussian] [已完结]高斯计算出错,如何看错在哪儿 (5/1864) duchunmei 2012-03-08 2012-03-09 11:21:20 by duchunmei
[Gaussian] [已完结]gaussian09中oniom计算结果用cubegen处理fchk文件出错 (0/1117) chinayhb 2012-03-09 2012-03-09 09:41:13 by chinayhb
[Gaussian] [已完结]NBO 电荷总数不为零 (3/1497) muxiachuixue 2012-02-17 2012-03-09 09:37:09 by quantumor
请问大家高斯怎么自学?那个自带练习都没有什么说明的。。。 (3/977) 米小年 2012-03-07 2012-03-09 08:51:25 by tephoon78
[Gaussian] [已完结]计算旋转能垒用势能面扫描之后还用找过渡态吗?我是新手,希望大家给与帮助。[/font] (3/1578) 梦话 2012-03-07 2012-03-09 08:30:04 by aimonkey
[Gaussian] [已完结]高斯中标准生成焓的求法 (1/2351) 兰亭の序 2011-11-03 2012-03-09 07:23:38 by simon_hwang
[Gaussian] 【求助】nmr=GIAO问题 (8/2396) zxl102623 2010-12-21 2012-03-09 06:16:29 by 鱼妃
[量化新手 ] [已完结]求教:计算的HOMO LUMO轨道能量值是相对值吗?参考标准是? (1/1722) zhangj598 2011-08-22 2012-03-08 20:37:27 by zhou2009
[Gaussian] [已完结]Gaussian中计算anharmonic freq的步骤 (0/909) fatpig8832 2012-03-08 2012-03-08 19:01:51 by fatpig8832
[其他] [已完结]分子反应动力学计算的收敛问题 (0/199) szp11 2012-03-08 2012-03-08 15:02:02 by szp11
[其他] 【求助】求助,关于一个huckel分子轨道的问题 (1/362) 路基亚的暴诞 2010-08-30 2012-03-08 13:54:07 by 旺财小宇_HJY
[其他] 无聊了一会,决定把Pople放在轨道上....    ( 1 2 ) (10/1381) coolrainbow 2012-03-05 2012-03-08 11:51:32 by xiaomu01
[Gaussian] [已完结]gauss软件 (3/781) xihuanhuan 2012-03-05 2012-03-08 11:04:43 by xihuanhuan
[其他] L402算错后的修改方案; (0/200) woxiangfei 2012-03-07 2012-03-08 10:58:59 by woxiangfei
[其他] [已完结]请问这种图如何划? (0/279) jbsxh 2012-03-07 2012-03-08 10:58:35 by jbsxh
[Gaussian] [已完结]使用GaussView 中的PBC 进行NaCl晶体模拟 (0/763) DHY19860208 2012-03-07 2012-03-08 10:57:57 by DHY19860208
[其他] 毕业论文这样写可以吗? (1/380) piaoma 2012-03-07 2012-03-08 10:54:51 by ifmc1234
[Gaussian] 请教一些静电势的问题 (3/2182) mamafanfan 2012-03-07 2012-03-08 10:21:07 by zhou2009
[Gaussian] [已完结]气相中的优化和真空中的优化是一样的吗? (7/1186) linyanglin 2011-06-11 2012-03-08 06:50:10 by aimonkey
[Gaussian] [已完结]电子亲和能怎么为负的    ( 1 2 ) (11/2330) 婷婷-啦啦 2012-03-05 2012-03-07 21:32:41 by 350735697
[Gaussian] [已完结]电子亲和力与配位数的关系 (1/329) zhxiaotai 2012-03-07 2012-03-07 17:45:39 by sobereva
[Gaussian] [已完结]一个环氧化反应的放热情况,谢谢了 (9/1734) randeqiang001 2012-03-05 2012-03-07 17:16:08 by zhangmt
[Gaussian] [已完结]使用MP2方法算两分子复合物单点能和频率时的link108错误 (4/1224) dami251 2012-03-01 2012-03-07 14:48:16 by dami251
[Gaussian] 关于Gaussian并行用的TCP-Linda软件及论坛上的Gaussian版本的linda可用性讨论 (4/2135) mophyworld 2012-03-02 2012-03-07 12:21:33 by mophyworld
[Gaussian] 【求助】用GaussianView打开.fchk文件画分子轨道图时出错了怎么办? (2/1120) yull1982 2010-05-24 2012-03-07 06:15:11 by yanglina062
[Gaussian] [已完结]求高手,单重激发态和三重激发态能级的计算方法! (1/1306) henanzhangya 2012-03-06 2012-03-06 13:33:00 by kanhaifeng
[其他] [已完结]请问我要计算两个分子之间的相互作用,我想固定其中一个分子 (8/1487) woxiangfei 2012-03-04 2012-03-06 11:00:53 by hrbj999
[Linux应 ] [已完结]求支持SATA硬盘的CenTos系统版本号    ( 1 2 ) (17/1587) swustxxl 2012-03-02 2012-03-06 09:25:03 by abbott
[Molpro/ ] 【求助】有什么资料或书或文章可参考啊? (3/941) 66jia66 2010-09-11 2012-03-06 03:45:18 by mchen10
[量化新手 ] [已完结]求助有多余电荷体系的高斯计算,谢谢! (0/369) 千千霏 2012-03-05 2012-03-05 21:04:51 by 千千霏
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