24小时热门版块排行榜    

Znn3bq.jpeg

管理团队 (金币库 106961 充值 )

主管区长:
月只蓝小红豆
主管版主:
zhou2009paramecium86

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 2026年申博-电池方向 沃克尔维特 2026-05-10 刚刚
[Gaussian] [已完结]what is the origin for the permanent dipole moments? (1/359) kent1022 2017-03-16 2017-03-17 14:59:53 by ra2ghgzh
[Gaussian] [已完结]过渡态求助    ( 1 2 ) (11/1127) smilenfree 2017-03-13 2017-03-17 09:42:45 by ZZU2011
[NBO/AIM] 【求助】高斯计算N BO时,出现错误L607    ( 1 2 ) (10/2856) nuaa8222 2009-10-28 2017-03-17 08:25:46 by huangyahui
[Molpro/ ] [已完结]Aguado-Paniagua函数拟合 (6/2174) kent1022 2013-11-28 2017-03-17 07:12:02 by 杨and王
[Gaussian] LUMO为负值(Nature Photonics)    ( 1 2 3 ) (23/3052) zhurl123 2012-08-06 2017-03-16 19:40:27 by daixiujuan52
[Gaussian] [已完结]材料计算研究生毕业 (6/1100) 2016Here 2017-03-15 2017-03-15 23:47:34 by 2016Here
[Gaussian] [已完结]command not found (0/275) 萨沐特 2017-03-15 2017-03-15 21:03:46 by 萨沐特
[量化新手 ] [已完结]请高手帮忙将这个计算结果转化为ESP图 (8/1707) lry0377 2014-10-21 2017-03-15 20:59:31 by zhengyangzhy
[Gaussian] [已完结]请问溶液中的nmr化学位移如何计算 (1/486) yezi356123 2017-03-15 2017-03-15 17:06:39 by yezi356123
[量化新手 ] [已完结]大小基组优化的结构对称性不一致 (0/465) pl070325 2017-03-15 2017-03-15 12:08:24 by pl070325
[Molpro/ ] 求问量子化学基础问题 (0/564) Number2016 2017-03-15 2017-03-15 10:23:05 by Number2016
[量化新手 ] 能量比较带不带负号问题 (4/2541) 568268772 2011-09-16 2017-03-15 07:18:42 by pqaaa0908
[Gaussian] [已完结]高斯计算吸收谱L914报错 (2/1173) cjhztt 2011-11-02 2017-03-14 19:48:57 by paramecium86
[HyperCh ] 【求助】输出文件怎么看 (4/2026) paopao7278 2010-05-19 2017-03-14 19:09:28 by H黄小胖
[Gaussian] [已完结]计算化学 (0/362) zhuxuanli 2017-03-14 2017-03-14 16:48:54 by zhuxuanli
[其他] [已完结]DIRAC 程序 (0/517) mylongphy 2017-03-14 2017-03-14 15:39:33 by mylongphy
[Gaussian] [已完结]求助作图 (3/673) keke2017 2017-03-13 2017-03-14 14:50:50 by ra2ghgzh
[量化新手 ] [已完结]求助大神 (1/419) 18636623515 2017-03-14 2017-03-14 11:23:59 by 建建爱乖乖
[Gaussian] [已完结]Gaussian计算两种分子间的作用力 (2/2070) 冯艺荣 2017-03-13 2017-03-14 10:44:57 by 冯艺荣
[Gaussian] 结构搜寻的小程序与大家分享[V0.4]    ( 1 2 ) (69/4213) emc2 2011-11-08 2017-03-14 05:53:20 by lisu555
[其他] ok (2/475) x628 2017-03-13 2017-03-14 00:35:10 by brover
[Gaussian] [已完结]优化出错! (5/3851) pxhl 2016-04-05 2017-03-13 18:21:20 by paramecium86
[其他] [已完结]求助supporting information (0/360) crooked17 2017-03-13 2017-03-13 18:03:54 by crooked17
[Gaussian] [已完结]求助gauss大神 (0/289) 慕风~ 2017-03-13 2017-03-13 11:33:07 by 慕风~
[Gaussian] [已完结]第四周期的钙离子需要使用赝势吗? (4/1111) Tonya_Tong 2017-03-10 2017-03-13 09:56:57 by Tonya_Tong
[其他] [已完结]关于化学反应机理的动力学和热力学    ( 1 2 ) (13/2178) kobe_liuxing 2015-09-11 2017-03-13 07:22:11 by zhangmt
[Gaussian] [已完结]出现l301错误,请哪位大神指教,我是高斯初学者,是一个菜鸟 (2/1638) 6236yue 2017-03-12 2017-03-12 19:57:39 by 6236yue
[Gaussian] 关于寻找过渡态 (1/592) wittymadder 2017-03-09 2017-03-12 14:48:43 by yongleli
[Gaussian] [已完结]荧光探针小分子与金属络合 (3/1208) 54小城 2017-03-12 2017-03-12 14:47:11 by yongleli
[Gaussian] [已完结]高斯l9999错误 (0/1516) mercury13100 2017-03-11 2017-03-11 11:53:59 by mercury13100
[Gaussian] Scan (5/629) sky诺烯 2017-03-10 2017-03-10 18:07:30 by aygxyAY
[其他] 各位老师,想问问都是以怎样的标准评判盲审的硕士论文呢? (9/4491) 请国米与 2016-04-21 2017-03-10 17:25:38 by annaluffy
[其他] [已完结]晶体能量计算 (1/1139) xuduo918 2017-03-10 2017-03-10 14:51:57 by yongleli
[Gaussian] [已完结]弥散系数 (0/477) njtu113 2017-03-09 2017-03-09 23:21:01 by njtu113
[量化新手 ] [已完结]学习研究性质 (4/829) hyposisi 2017-03-08 2017-03-09 20:20:02 by hyposisi
[量化新手 ] [已完结]毕业需求 (3/797) 18636623515 2017-03-09 2017-03-09 17:20:54 by 122ybb
[量化新手 ] nb表示什么含义 (14/2059) zhangqi1012 2017-03-02 2017-03-09 15:42:27 by yongleli
[Gaussian] [已完结]求助画图 (2/597) keke2017 2017-03-08 2017-03-09 15:27:41 by yongleli
[已完结]专家您好,请问我用gaussian中的dft对分子结构进行优... (5/989) wkxiao 2015-12-28 2017-03-09 07:41:43 by 奇葩的劫匪
[Gaussian] [已完结]高斯软件新手~关于输出文件结果求助 (4/1698) wittymadder 2017-03-01 2017-03-08 23:23:44 by Joey钟
[Gaussian] 请教如何用Gaussian 09 计算化合物的密度,本人菜鸟刚接触Gaussian (3/997) zgd194103 2017-03-03 2017-03-08 21:15:21 by nono2009
[Gaussian] [已完结]opt+freq遇到问题 (1/809) 过路人AT 2017-03-07 2017-03-07 23:27:25 by 含能材料
[Gaussian] [已完结]求物质的生成热 (0/356) loveoldlife 2017-03-07 2017-03-07 23:13:47 by loveoldlife
[其他] [已完结]poly rate计算反应的速率常数,提示错误如下,请问怎么解决? (1/336) hahazhi 2016-11-09 2017-03-07 18:23:03 by xsw1DQK4Z367
[Gaussian] 高斯计算激发态老是出现“Internal input file was deleted!“错误。 (1/3676) 悦紫123 2016-12-13 2017-03-07 12:24:58 by FMStation
[Gaussian] 用scf=qc收敛后的结果与直接scf收敛后的结果差距大吗 (0/787) zhy嘿哈 2017-03-07 2017-03-07 11:27:09 by zhy嘿哈
[Gaussian] 【求助】请教大家一个问题,关于反铁磁耦合的 (14/2452) wushidi 2011-03-30 2017-03-06 18:29:13 by 彩虹棉花糖
[量化新手 ] [已完结]声子模解析求助 (0/481) mazida30 2017-03-06 2017-03-06 12:02:06 by mazida30
[Gaussian] 大分子计算 (11/1697) 748128631 2017-03-05 2017-03-05 14:23:31 by qchem
[Gaussian] [已完结]高斯软件操作问题,请各位老师指教一下。 (0/567) 套马杆的汉子 2017-03-05 2017-03-05 11:10:10 by 套马杆的汉子
[量化图形 ] [已完结]看分子轨道对称性的软件 (0/701) Victoriayrr 2017-03-05 2017-03-05 10:45:50 by Victoriayrr
[Gaussian] [已完结]密度泛函理论和含时密度泛函理论 (2/3235) keke2017 2017-03-02 2017-03-04 22:46:10 by keke2017
[Gaussian] [已完结]G09集群计算结果的chk文件转换问题 (7/3602) rainandstar 2011-09-02 2017-03-04 20:27:46 by C-Young
[其他] [已完结]Fukui函数与Population analysis    ( 1 2 3 ) (26/3045) mantou满 2014-04-23 2017-03-04 16:37:14 by juzipi0621
[Gaussian] [已完结]请问高斯09 开壳/闭壳,限制/非限制的含义及如何选择?    ( 1 2 ) (11/4862) C-Young 2017-03-03 2017-03-04 15:30:08 by C-Young
[其他] 【求助】关于翻译的一个问题 (11/1694) 晋三少 2010-12-27 2017-03-04 11:35:41 by clvn
[Gaussian] 小弟想学习一下gaussian,请问哪里有培训班    ( 1 2 ) (16/2378) lastzealot 2014-11-25 2017-03-04 07:02:38 by yicong2010
[其他] 请大神帮忙解答15、18、19题 (1/415) 木槿wy 2017-03-02 2017-03-03 22:46:39 by 木槿wy
[Gaussian] [已完结]断键生成自由基反应的过渡态寻找问题 (1/1310) 阳明93 2016-11-13 2017-03-03 18:52:48 by clvn
[其他] 【讨论】大家一起 八一八 咱们领域的牛人之间的 关系 和 门派,师徒传承    ( 1 2 3 ) (22/3544) yjcmwgk 2011-03-13 2017-03-03 08:04:44 by 紫色的琴弦
[Gaussian] [已完结]运行中出现:PCMFIO:OBJECT CTs is empty! 不知何意? (0/740) yqiusheng 2017-03-02 2017-03-02 23:02:57 by yqiusheng
[量化图形 ] [已完结]dmol3出错 (1/490) tjugonghao 2017-03-01 2017-03-02 20:34:13 by tjugonghao
[Gaussian] [已完结]计算ORD数据大于360正常不? (2/362) qchem 2016-12-25 2017-03-02 19:21:29 by qchem
[其他] 周世勋版“7.9氦原子(微扰法) (0/725) shuligaoshou 2017-03-02 2017-03-02 17:33:45 by shuligaoshou
[其他] [已完结]用简单过渡态理论算速率常数的问题 (1/584) lmzhao 2015-12-25 2017-03-02 12:51:04 by clvn
[Gaussian] [已完结]有偿代做分子结构优化及计算LUMO和HOMO    ( 1 2 ) (11/1605) xmclove 2016-06-10 2017-03-01 21:15:54 by 含能材料
[量化新手 ] [已完结]急求Cu空间群、晶格参数和晶体的内坐标    ( 1 2 ) (15/3818) 小刚仔bb 2017-02-27 2017-03-01 19:34:46 by 小刚仔bb
[Gaussian] [已完结]高斯计算分子HOMO-LOMO能级 (评阅+5) (2/2019) 冬天来了 2017-02-28 2017-03-01 18:20:08 by 含能材料
[Gaussian] [已完结]非化学专业做过度态现实吗 (2/342) xsw1DQK4Z367 2016-12-27 2017-03-01 08:14:30 by xsw1DQK4Z367
[其他] 量子限域下原子、分子的电子结构 (42/1715) hakuna 2014-11-12 2017-03-01 07:43:27 by xmzhang86
[Gamess/ ] [已完结]gamess算hessian错误提示 (1/748) zpk1120 2017-02-27 2017-03-01 05:13:24 by horald
[Linux应 ] [已完结]SF-DFT 方法 (0/615) Songmeiyu 2017-02-28 2017-02-28 15:05:22 by Songmeiyu
[量化新手 ] 计算化学擦线生,求推荐b区学校 (0/407) 枫红无言123 2017-02-28 2017-02-28 13:01:08 by 枫红无言123
[其他] [已完结]求解三道证明,做不来,求大神帮忙 (7/832) c54920033 2017-02-06 2017-02-27 22:55:42 by c54920033
[Gaussian] [已完结]irc出问题    ( 1 2 ) (11/1699) 彼岸百合花开 2017-02-26 2017-02-27 20:34:16 by 神奇的小庚庚
[Gaussian] [已完结]guassian09的安装包 (0/1023) 小木鱼石头 2017-02-27 2017-02-27 19:05:52 by 小木鱼石头
[其他] [已完结]求助几道简单的题 (0/461) zhwm890304 2017-02-27 2017-02-27 17:14:00 by zhwm890304
[Gaussian] [已完结]二维势能扫描求助,错误2070,求大神指导,输入文件错误在哪里!急 (2/521) 可乐铃铛 2017-02-26 2017-02-27 16:19:57 by likun_2008
[Gaussian] [已完结]寻找吸附位,求指导,新手金币不多,见谅。。 (5/813) 1239450221 2017-02-25 2017-02-27 12:41:43 by 极乐禅宗
[Gaussian] [已完结]过渡金属元素SDD基组的f极化函数 (1/945) 极乐禅宗 2017-02-22 2017-02-27 12:31:58 by 极乐禅宗
[Gaussian] [已完结]化合物配体和金属均为变价,中心原子化合价的确定计算? (2/1516) 122ybb 2017-02-23 2017-02-27 11:50:26 by 122ybb
[其他] [已完结]求助碳钢吸附动力学模拟 (0/351) Chinesesloth 2017-02-27 2017-02-27 10:58:29 by Chinesesloth
[Gaussian] [已完结]怎么在高斯中加10KV/mm的电场 (0/877) czg辽宁石化 2017-02-26 2017-02-26 18:15:56 by czg辽宁石化
[ChemOff ] 【求助】Chembio3D 分子三维尺寸计算 (2/2053) qqdong 2010-04-27 2017-02-25 15:09:38 by zhaizw2005
[Gaussian] [已完结]新手求助,高斯做扫描时只进行结构优化,不扫描,不知道错在哪里。 (2/948) 佳馨221 2017-02-24 2017-02-25 09:59:50 by 佳馨221
[Gaussian] 请问大家使用什么版本的guassian和什么系统的? (9/1368) jinbei 2015-12-22 2017-02-25 06:18:30 by yyao_1314
[其他] [已完结]求助量子点量子产率 (0/630) 陶凯681 2017-02-25 2017-02-25 04:40:13 by 陶凯681
[其他] 电子能带结构及其应用 (20/1113) hakuna 2014-11-12 2017-02-23 16:25:57 by liu0723
[Gamess/ ] gamess求助 (5/3331) zpk1120 2017-02-16 2017-02-23 13:25:21 by paramecium86
[Gaussian] [已完结]如何怎么用计算excitation contribution? (1/549) 狼行天下wolf 2017-02-23 2017-02-23 13:09:22 by scfslyzkf
[量化新手 ] [已完结]有一门课作业是用DFT重复出一篇以前文章的结果 (5/810) 第三个 2017-02-21 2017-02-23 08:43:25 by scfslyzkf
[Gaussian] [已完结]新手提问,关于HOMO,LUMO计算 (0/988) 赵xiao 2017-02-22 2017-02-22 23:38:34 by 赵xiao
[Gaussian] [已完结]下图的分子轨道图如何用高斯view做 (4/2729) mercury13100 2017-02-21 2017-02-22 15:46:21 by mercury13100
[其他] [已完结]求助!关于density functional theory计算的结果分析 (4/767) 丹之布丁 2017-02-17 2017-02-22 15:15:43 by 122ybb
[Gaussian] [已完结]help (3/477) 李俊波 2017-02-20 2017-02-22 12:27:25 by 含能材料
[ADF/Dal ] COSMO溶剂模型总得到虚频 (8/1753) tiechong 2013-05-24 2017-02-21 15:36:52 by lyntea
[Gaussian] [已完结]关于四极矩和极化率问题 (4/1882) 行不彳亍 2012-12-12 2017-02-21 15:29:16 by fang0411
[其他] 乙醚分子的运动直径 (0/357) anndy1971 2017-02-21 2017-02-21 14:08:25 by anndy1971
相关版块跳转
查看