24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅
北京石油化工学院2026年研究生招生接收调剂公告

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

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
19064107/191首页上一页105106107108109110下一页
全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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] 303求调剂 蓝山月 2026-03-29 刚刚
[其他] 配合物与DNA的静电势分布 (1/357) wangnali 2013-05-06 2013-05-06 19:36:53 by haixiawu
[Gaussian] 【求助】怎么可以看到高斯每一步优化后的结构？ (11/9315) nkxiaowu 2010-11-22 2013-05-06 12:04:49 by t13340033021
[Gaussian] [已完结]gaussian中自由基 怎样表示？ (4/2978) wofjg2008 2013-05-06 2013-05-06 11:43:27 by wofjg2008
[Gaussian] [已完结]求助关于AlnPt、AlnNi、AlnPd、AlnZr团簇的相关文献 (0/277) zxpersist 2013-05-06 2013-05-06 10:19:02 by zxpersist
[Gaussian] [已完结][关贴]怎样用gaussian算如图的偶极距与角度 (0/431) hongrenchen 2013-05-06 2013-05-06 09:46:43 by hongrenchen
[Gaussian] [已完结]求解气相下自由能的计算 (2/722) keaiweiwei 2013-04-10 2013-05-06 09:11:08 by zt_chem
[Gaussian] [已完结]【求助】用Gauss算A+B=C反应的Gibbs自由能变 (9/1786) kaluoyi2008 2013-01-23 2013-05-06 06:18:30 by zt_chem
[Gaussian] [已完结]高斯计算：想算Pt(CO)n,n=1-6化合物中的羰基频率、超共轭、pai反馈，怎么做？ (6/1207) 小窗夜梦 2013-04-19 2013-05-05 23:53:51 by wolfzhong
[Gaussian] [已完结]求助如何画静电势的图 (5/3327) wozecheng 2013-05-02 2013-05-05 21:23:15 by wozecheng
[Gaussian] gaussian 建模 (0/468) lvxinyuabc 2013-05-05 2013-05-05 21:19:00 by lvxinyuabc
[其他] 请问HOMO-LUMO gap与吸收光谱的关系 (7/4053) 学员bdjMK0 2013-05-05 2013-05-05 17:26:22 by haixiawu
[Gaussian] 有关b3lyp-xdm的输入 (24/1406) jiephoebe 2013-05-03 2013-05-05 17:03:25 by haixiawu
[HyperCh ] [已完结]如何设置参数使NEB方法寻找的路径达到收敛 (1/887) wangcui2011 2013-05-04 2013-05-04 11:56:49 by yanrding
[ADF/Dal ] [已完结]ADF电荷多重度的设置 (4/860) 一抹秋红 2013-04-23 2013-05-04 11:15:39 by 一抹秋红
[其他] [已完结]简并轨道之间会有光吸收吗 (2/650) chenxiankai 2013-05-03 2013-05-04 10:04:50 by agent99
[Gaussian] [已完结]高斯G3计算中出现问题？诉求解决，，， (0/289) 1175780291 2013-05-03 2013-05-03 21:07:21 by 1175780291
[Gaussian] 离子化合物优化 (0/454) 111222000 2013-05-03 2013-05-03 17:29:27 by 111222000
[Gamess/ ] [已完结]FMO 方法计算时DDI 报错 (2/538) CMLY 2013-05-03 2013-05-03 17:26:42 by CMLY
[Gamess/ ] [已完结]用gamess计算如何避免在磁盘中存储呢 (6/1251) jiephoebe 2013-04-10 2013-05-03 16:08:53 by jianqin
[Gaussian] [已完结]频率计算老是出错 (0/601) yanruo1990 2013-05-03 2013-05-03 15:37:42 by yanruo1990
[Gaussian] Gaussian 过渡态的几何构型怎么表示 (0/933) qian641323 2013-05-03 2013-05-03 15:20:30 by qian641323
[Gaussian] [已完结][关贴]gaussian。gamess中B3LYP-XDM方法如何实现 (0/306) jiephoebe 2013-05-03 2013-05-03 15:20:29 by jiephoebe
[Gaussian] [已完结][关贴]没有过渡态的反应速率常数如何计算？ (1/1481) nnipp 2013-05-01 2013-05-03 12:40:27 by yanrding
[Gaussian] [已完结]NBO计算出来的HOMO-LUMO我在opt+fre计算完成后得到的HOMO-LUMO数值不同怎么回事？ (0/714) 萱月琪琪 2013-05-03 2013-05-03 11:37:55 by 萱月琪琪
[量化图形 ] [已完结]molden 如何查看拉曼峰对应的振动模式啊？ (0/2518) gaokaige88 2013-05-03 2013-05-03 10:45:24 by gaokaige88
[Gaussian] [已完结]离子型有机化合物如何运用周期性边界条件 (0/254) 飞天熊 2013-05-02 2013-05-03 09:25:03 by 飞天熊
[ADF/Dal ] [已完结]基于同一结构不同程序转化后的到的坐标不一样？求解...    ( 1 2 ) (10/804) 迷茫的小飞侠 2013-04-28 2013-05-02 16:46:47 by 迷茫的小飞侠
[Gaussian] [已完结]求文献中一段话的意思 (5/727) mengfc 2013-05-01 2013-05-02 14:52:44 by lihb734
[ADF/Dal ] [已完结]急求ADF最新 license (0/622) chengy1008 2013-05-02 2013-05-02 09:49:57 by chengy1008
[Semi-em ] DFTB计算振动普 (4/1470) zhangtianyun 2011-11-23 2013-05-02 04:07:12 by yongleli
[其他] [已完结]有哪些关于量子化学数值计算方法的教材 (3/1199) lmyiop 2013-05-01 2013-05-02 04:06:10 by yongleli
[Gaussian] [已完结]同位素标记的氘代乙酸的输入文件 (1/591) tuzi198711 2011-08-06 2013-05-01 18:40:09 by xt_llw
[Gaussian] [已完结]高斯算双原子分子替换同位素后，核振动能为零，怎么办？ (1/408) 双胜街 2012-07-15 2013-05-01 18:36:31 by xt_llw
[Gaussian] [已完结]高斯输出文件 (1/508) LynSong 2013-05-01 2013-05-01 17:25:25 by stalart
[Gaussian] [已完结]求C22富勒烯坐标 (2/382) mengfc 2013-04-28 2013-05-01 14:53:31 by mengfc
[Molpro/ ] [已完结]请教molcas中caspt2结果分析 (3/1386) major016 2013-04-15 2013-05-01 00:21:23 by beefly
[Gaussian] 【求助】gaussion03能一次扫描多个势能曲线么    ( 1 2 ) (12/1694) shinee 2010-06-22 2013-04-30 17:57:45 by lyjzhgyh
[其他] 【求助】Molekel查看分子时如何获得三维尺寸 (16/2650) mland 2010-11-16 2013-04-30 14:21:01 by lingtao
[其他] [已完结]MD计算中FIELD文件包含的参数 (7/646) ddwy 2013-02-22 2013-04-30 13:50:35 by ddwy
[Gaussian] 高斯计算酶催化反应的溶剂化模型问题 (1/859) shengxiang 2013-04-28 2013-04-30 12:00:09 by gzl9901
[Gaussian] 【求助】分子轨道图是电子密度图吗？ (5/1729) domilar 2010-08-16 2013-04-30 11:47:41 by seuzzj
[Gaussian] [已完结][关贴]给个用cyclone云计算解决gaussian计算问题的实例? (0/231) zdpp 2013-04-28 2013-04-30 10:57:21 by zdpp
[其他] DMol3怎样得到分子轨道分布图，比如高于费米能级0.5eV的Gamma点的分子轨道分布图 (0/979) seuzzj 2013-04-29 2013-04-30 10:53:43 by seuzzj
[量化新手 ] [已完结]弱弱的问一道题 (2/453) zdstf 2013-04-29 2013-04-30 01:45:46 by yongleli
[Gaussian] [已完结]结构优化，频率,gaussian运行后自动停止了，是什么问题？谢谢！ (1/917) 梦琪天堂 2013-04-29 2013-04-29 20:10:36 by stalart
[其他] 有使用过E5处理器的朋友没？ (8/1410) hairan 2012-08-13 2013-04-29 19:06:49 by fzliyang
[Gaussian] 打算配置一个单8核的或者两个双4核的机器进行高斯计算，求大神指导如何装备    ( 1 2 ) (11/2287) kavey 2012-12-12 2013-04-29 11:26:12 by ztl19780124
[Gaussian] [已完结]frozen phonon method (1/643) 伶仃未了 2013-04-28 2013-04-28 21:31:46 by lihb734
[量化新手 ] 【求助】成键反键    ( 1 2 ) (11/1170) zzl7337 2010-05-13 2013-04-28 15:30:58 by zhou2009
[Gaussian] [已完结]Error termination request processed by link 9999，如何解决 (6/2193) LinaInverse 2012-01-05 2013-04-28 13:16:02 by yypcnbe
[Gaussian] MP2 计算，结果不一致 (6/922) 黄金比例 2013-04-27 2013-04-28 12:25:54 by 黄金比例
[其他] [已完结]zeta 值负一千多是咋回事啊 (1/716) qzdenghua 2013-04-26 2013-04-28 11:10:49 by qzdenghua
[Gaussian] [已完结]LUMO能级测定 (1/1645) aqyzgsab 2013-04-27 2013-04-28 10:18:45 by truelove
[量化图形 ] GV画图问题 (0/396) 111222000 2013-04-27 2013-04-27 23:23:02 by 111222000
[Gaussian] [已完结]菜鸟问题：怎么利用轨道系数得出电子密度 (7/799) 飞鸟知世 2013-04-22 2013-04-27 12:23:12 by 飞鸟知世
[Gaussian] [已完结]寻找过渡态 (6/917) wodeganjue 2013-04-26 2013-04-27 11:14:21 by wodeganjue
[其他] [已完结]Polyrate计算速率常数的结果与实际差的数量级太多，怎么办？ (4/1459) datouwa 2013-04-05 2013-04-27 10:53:10 by sduzhaoyyang
[Gaussian] [已完结]激发态优化 td cis opt计算求助关键词命令行 总是914死掉 (0/504) geyangkangle 2013-04-27 2013-04-27 10:41:43 by geyangkangle
[Gaussian] [已完结]如何查看IR，Roman谱图中的振动峰的振动模式 (2/1858) cug_zhang 2013-04-26 2013-04-27 10:38:35 by xyz7819227
[Gaussian] [已完结]优化二面角问题 (1/339) 119243775 2013-04-27 2013-04-27 10:24:41 by xzz1007
[Gaussian] [已完结]命令相似，结果相差甚远 (0/202) 小窗夜梦 2013-04-27 2013-04-27 09:01:52 by 小窗夜梦
[Gaussian] 【求助】关于g09和g03的formchk和unfchk问题    ( 1 2 ) (11/2901) googo66 2010-06-30 2013-04-27 07:45:00 by qwertybobo
[Gaussian] [已完结]固定一个键长的同时 扫描二面角？    ( 1 2 ) (11/2759) ludeng 2012-04-10 2013-04-27 07:32:05 by xzz1007
[量化新手 ] [已完结]编写wavepacket propagation 求助 (2/396) scpchaos 2013-04-25 2013-04-27 03:50:29 by agent99
[Multiwfn] 引用了multiwfn的论文。现在multiwfn软件已经有19次引用率了呢    ( 1 2 ) (评阅+2) (13/4037) yjcmwgk 2012-01-01 2013-04-27 00:56:34 by agent99
[Gaussian] [已完结]gassian 不能运行 permission denied (5/1109) qingeraaa 2013-04-24 2013-04-26 16:08:47 by yanrding
[Gaussian] [已完结]如何判断电子态 (9/2839) nwwolfchj 2012-04-05 2013-04-26 13:42:52 by zhouwohua
[Gamess/ ] [已完结]gamess 方法中的FMO方法报错求助 (0/353) CMLY 2013-04-26 2013-04-26 10:13:04 by CMLY
[Gaussian] [已完结]求高手帮忙看 gaussion输出文件 (2/877) minifish 2011-07-21 2013-04-26 09:57:42 by xyz7819227
[其他] [已完结]关于审稿意见 (7/865) x7511413 2013-04-25 2013-04-26 09:14:27 by jiameiye
[Gaussian] [已完结]IRC反应物，生成物问题 (5/1179) 119243775 2013-04-24 2013-04-26 08:33:28 by xzz1007
[Gaussian] [已完结][求助]有关寻找过渡态 (4/731) hlq3175 2013-03-23 2013-04-26 08:22:24 by hlq3175
[量化图形 ] 【求助】GaussView不能读振动频率    ( 1 2 3 ) (23/5416) 快乐至上7868 2010-03-22 2013-04-26 07:41:13 by qiaodan1029
[Gaussian] 关于投稿状态 (0/245) 111222000 2013-04-25 2013-04-25 16:12:17 by 111222000
[Gaussian] [已完结]g09溶剂效应 (5/758) 笨笨熊2号 2013-04-23 2013-04-25 14:50:01 by marson
[其他] [已完结]求问分子之间静电力和色散力跟pauli不相容的关系？ (0/202) wang-lf09 2013-04-25 2013-04-25 11:35:19 by wang-lf09
[Gaussian] [已完结]谁能帮我找到NaC222Na的晶体结构的gjf文件，诚求 (6/798) wangjiangmin 2013-04-23 2013-04-25 09:48:41 by zhangmt
[量化新手 ] [已完结]如何计算分子轨道中原子所占的成分？？ (6/1620) angel2826 2013-04-24 2013-04-25 09:25:26 by maynard
[Molpro/ ] [已完结][关贴]势能面 (0/980) 何缔 2013-04-24 2013-04-24 21:02:20 by 何缔
[Gaussian] [已完结]小白求助 (0/237) 神deng呐 2013-04-24 2013-04-24 18:04:48 by 神deng呐
[Gaussian] [已完结]请教几个关于DSSE的问题? (1/443) 风雪江山乱 2013-04-24 2013-04-24 17:14:20 by lihb734
[Gaussian] 发光材料vs 量化 (0/288) daiyuyu 2013-04-24 2013-04-24 15:50:38 by daiyuyu
[Gaussian] [已完结]103错误求助 (1/466) 小窗夜梦 2013-04-23 2013-04-24 14:41:49 by marson
[Gaussian] 【求助】IRC只向反应物方向跑是什么原因？    ( 1 2 ) (16/3220) suny2005 2010-08-10 2013-04-24 14:24:27 by huoyu301
[Gaussian] [已完结]计算报错 Excessive mixing of frozen core and valence orbitals如何解决 (2/1306) qwerasdf2783 2013-04-23 2013-04-24 14:07:13 by qwerasdf2783
[Gaussian] [已完结]Gaussian求助 (5/626) liping888 2013-04-17 2013-04-24 13:09:13 by zhouwohua
[Gaussian] [已完结][关贴]请退还金币 (0/225) CKX 2013-04-24 2013-04-24 12:40:09 by CKX
[ChemOff ] [已完结]ChemBio3D Ultra 11.0 (0/1240) sjc947440689 2013-04-23 2013-04-23 21:21:36 by sjc947440689
[其他] [已完结]文献 (0/206) ivylxjlove 2013-04-23 2013-04-23 20:38:36 by ivylxjlove
[Gaussian] 【求助】急！激发态频率计算老是出现 L1014.exe错误！ (4/1245) suosuosky 2010-11-10 2013-04-23 19:41:22 by vivi_nwu
[Gaussian] [已完结]gaussian 计算得到的荧光光谱选择其最大发射光谱是看f最大对应的吗？    ( 1 2 ) (14/4245) xcyqyz5233 2011-07-26 2013-04-23 17:44:48 by hkai80
[Semi-em ] [已完结]求ZENER编的ZINDO软件 (2/751) truelove 2013-04-08 2013-04-23 16:18:41 by truelove
[Gaussian] [已完结]GaussView.v5.08 打开用G09算出的chk文件但不能看MO (1/979) 小热胖胖 2013-04-22 2013-04-23 13:01:32 by lg1976727
[量化新手 ] 关于量化方法 (3/610) xokcsgy 2013-04-19 2013-04-23 10:43:01 by xokcsgy
[Gaussian] [已完结]TD计算吸收荧光 (2/521) DHY19860208 2013-04-21 2013-04-23 10:15:31 by DHY19860208
[量化新手 ] [已完结]高斯频率计算结果怎么看 (2/369) qiaodan1029 2013-04-22 2013-04-23 10:11:26 by qiaodan1029
[Gaussian] 在高校，博士毕业四年了，有必要做在职博后么？ (15/2784) lorna639 2011-05-27 2013-04-23 06:17:51 by muliang
[Linux应 ] [已完结]求助GAUSSIAN软件包里面关于CI的公式 (6/655) 王小抠儿 2013-04-20 2013-04-22 16:34:15 by coolrainbow
19064107/191首页上一页105106107108109110下一页
相关版块跳转
查看