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 » Gaussian 订阅

管理团队 (金币库 106955 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
1156469/116首页上一页676869707172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] 有院领导为了换新车，用横向课题经费买了俩车 瞬息宇宙 2026-02-07 刚刚
[Gaussian] [已完结]如何对所研究的体系，选择合适的自洽场收敛方法 (0/336) luosizuo 2012-12-04 2012-12-04 19:47:36 by luosizuo
[Gaussian] [已完结]学校集群上拿到的chk文件没法用formchk或GV读出问题 (4/534) t13340033021 2012-12-04 2012-12-04 19:30:24 by t13340033021
[Gaussian] [已完结][关贴]在GV下大分子静电势图的问题 (3/324) 铁甲威虫 2012-12-02 2012-12-04 18:50:11 by 铁甲威虫
[Gaussian] [已完结]不小心用Xftp把计算结果删了，求恢复:( (4/1203) dlchicken 2012-12-04 2012-12-04 18:02:55 by dlchicken
[Gaussian] [已完结]请大家帮忙看看审稿意见 (8/992) liujkbenben 2012-12-04 2012-12-04 16:51:30 by liujkbenben
[Gaussian] [已完结]NBO5.0计算问题 (1/643) lixiaona158 2012-12-03 2012-12-04 15:05:01 by 我的未来bsm
[Gaussian] [已完结]如何找反应物产物？ (2/358) wangsihang 2012-12-04 2012-12-04 14:51:41 by luosizuo
[Gaussian] [已完结]求助 计算以中性分子优化结构下 带一个单位正电荷 能量 (1/398) lozai 2012-12-04 2012-12-04 10:32:47 by lozai
[Gaussian] [已完结]高斯出错 (1/348) lmingshu 2012-12-02 2012-12-04 10:05:01 by 左手疗伤
[Gaussian] [已完结]IRC问题。 (1/277) wangsihang 2012-12-03 2012-12-04 08:26:05 by gauss98
[Gaussian] [已完结]关于溶剂化能的问题？SMD，dovacuum，externaliteration，PCM，radii等，谢谢    ( 1 2 ) (16/2098) 南飞探 2012-11-27 2012-12-03 22:26:48 by 南飞探
[Gaussian] 关于IRC方向的问题 (14/1038) 半截烟洋洋 2012-11-28 2012-12-03 19:22:16 by xy00083789
[Gaussian] [已完结]分子优化求助    ( 1 2 ) (QC强帖+1)(11/1069) renren123123 2012-11-26 2012-12-03 16:37:39 by huilaoshu999
[Gaussian] [已完结]高斯计算问题 (2/438) 1264761770 2012-12-03 2012-12-03 16:21:46 by huilaoshu999
[Gaussian] [已完结]NBO计算出错 (2/560) duweiyuan 2012-12-03 2012-12-03 14:45:09 by duweiyuan
[Gaussian] [已完结]求助一篇文献（纯高斯计算19F的J耦合的就行） (0/274) yxfwelldone 2012-12-03 2012-12-03 11:46:48 by yxfwelldone
[Gaussian] [已完结]求助，原子簇模型和周期性模型的优缺点 (2/330) jasondu 2012-12-02 2012-12-03 09:52:37 by jasondu
[Gaussian] [已完结]如何用Gaussian view 画轨道能级图？ (3/3175) 铁甲威虫 2012-12-02 2012-12-02 12:12:06 by huilaoshu999
[Gaussian] [已完结]用ccdc查左旋葡聚糖的结构 (0/300) zbxxxyyy 2012-12-02 2012-12-02 10:19:50 by zbxxxyyy
[Gaussian] [已完结]过渡态 (4/457) cj陈娇 2012-11-28 2012-12-01 20:21:00 by xy00083789
[Gaussian] [已完结]羟基自由基反应没有找到过渡态，投出去reviewer不相信，如何说服reviewer (8/1352) ryxiao 2012-11-29 2012-12-01 20:13:12 by xy00083789
[Gaussian] [已完结]构型翻转 (4/599) lmingshu 2012-11-28 2012-12-01 18:53:43 by xy00083789
[Gaussian] [已完结]怎么用gaussian看分子对称数 (2/899) mulinsen19 2012-11-30 2012-12-01 16:47:15 by mulinsen19
[Gaussian] [已完结]关于gaussian优化计算前的预优化问题 (2/879) celine蔡 2012-11-30 2012-12-01 15:12:05 by luojin7653
[Gaussian] [已完结]out of disk space 请大家帮帮忙    ( 1 2 ) (13/1640) ghyyhl 2012-11-23 2012-11-30 09:37:20 by ZZU2011
[Gaussian] [已完结]如何计算分子轨道中各元素对应原子轨道的组成比例 (4/1665) jasondu 2012-11-29 2012-11-30 02:39:26 by jasondu
[Gaussian] [已完结]求助关于HOMO-LUMO Gap 的一个问题？    ( 1 2 ) (15/4089) LuPeng5366 2011-05-02 2012-11-30 02:31:02 by tiechong
[Gaussian] 【讨论】QST3 (5/919) aimonkey 2011-04-03 2012-11-29 19:58:24 by 小笑笑
[Gaussian] [已完结]不同的基组计算结果电荷不一样 (0/261) appletree 2012-11-29 2012-11-29 14:57:08 by appletree
[Gaussian] [已完结]polyrate (0/210) cj陈娇 2012-11-29 2012-11-29 09:38:24 by cj陈娇
[Gaussian] [已完结]能隙与亲和能等不一致 (0/237) 婷婷-啦啦 2012-11-29 2012-11-29 09:37:16 by 婷婷-啦啦
[Gaussian] [已完结]过渡金属赝势基组错误301 (4/756) 小热胖胖 2012-11-26 2012-11-28 08:59:58 by lingao
[Gaussian] [已完结]多步反应的反应势垒如何确定 (6/2938) lzzjd 2012-11-24 2012-11-28 08:41:58 by CKX
[Gaussian] [已完结]审稿意见的意思 (6/726) zhaoyxcas 2012-11-26 2012-11-28 08:33:23 by weiyin1977
[Gaussian] 高斯构象搜索 (2/1028) zjs12309 2012-11-27 2012-11-28 07:43:32 by CKX
[Gaussian] [已完结]求助TST计算反应速率 (0/303) zhanghai_87 2012-11-27 2012-11-27 22:20:07 by zhanghai_87
[Gaussian] [已完结]关于碱的解离问题的理论计算 (0/149) 日光倾城echo 2012-11-27 2012-11-27 20:48:21 by 日光倾城echo
[Gaussian] [已完结]高人指点一下是不是能垒降低 速率常数一定增加啊    ( 1 2 ) (19/1985) maowenxue 2011-08-30 2012-11-27 18:16:07 by zhanghai_87
[Gaussian] [已完结]Quadrupole moment 的有关问题 (0/359) emai1l 2012-11-27 2012-11-27 16:37:42 by emai1l
[Gaussian] 关于校正因子的问题 (4/605) 111222000 2012-11-11 2012-11-27 13:14:15 by 111222000
[Gaussian] gauss cube=(full,Cards) 的得到电子总数 不等于 原子总电子数目。 (24/1236) nodding 2012-11-24 2012-11-27 11:44:46 by nodding
[Gaussian] [已完结]请问各位反应中碱性的强弱可以用高斯计算出来吗？ (1/449) 日光倾城echo 2012-11-26 2012-11-27 11:41:28 by huilaoshu999
[Gaussian] [已完结]用于结构优化和td计算的functional必须一样吗？ (2/263) huangshp 2012-11-21 2012-11-27 11:24:21 by huangshp
[Gaussian] [已完结]帮忙找一篇文献《猪链球菌两种糖代谢酶的结构与功能研究》 (0/125) Twitter 2012-11-27 2012-11-27 10:51:24 by Twitter
[Gaussian] [已完结]相转移催化剂能否进行理论计算？ (2/249) 日光倾城echo 2012-11-26 2012-11-27 09:14:33 by 日光倾城echo
[Gaussian] [已完结]MP2 方法找过渡态，出现问题，请大侠帮忙。 (1/494) sch 2012-02-09 2012-11-27 08:19:55 by 虫尾巴
[Gaussian] [已完结]反应计算时的温度设定 (3/1238) luojin7653 2012-11-26 2012-11-26 17:26:36 by lishijunzong
[Gaussian] [已完结]【求助】说明电子分布情况是使用电子密度图还是HOMO能级图。 (5/1470) zky322003 2012-11-22 2012-11-26 17:06:15 by zhou2009
[Gaussian] [已完结]muliken 电荷分布和 PDOS图的基本概念简介和详细原理 (2/1423) zhangdaishan 2012-11-25 2012-11-26 16:47:00 by zhangdaishan
[Gaussian] [已完结]QST2计算出错    ( 1 2 ) (10/1605) S07111072 2012-11-21 2012-11-26 16:34:43 by gauss98
[Gaussian] [已完结]【求助】电子差分密度图Difference densities的做法 (0/340) zky322003 2012-11-26 2012-11-26 15:36:41 by zky322003
[Gaussian] [已完结]高手帮忙看下哪个反应路径最有可能发生？ (2/514) TheMatrix 2012-11-26 2012-11-26 15:24:45 by TheMatrix
[Gaussian] 求助关于自旋的问题 (2/462) starskyyy 2012-11-24 2012-11-26 13:30:26 by userhung
[Gaussian] [已完结]超级简单的新手问题，在gaussian中分子坐标中分子间距是怎么得到的 (7/1551) emai1l 2012-11-23 2012-11-26 10:19:38 by emai1l
[Gaussian] [已完结]关于自由基反应过渡态问题。 (7/2706) herarysara 2012-11-21 2012-11-26 09:49:49 by herarysara
[Gaussian] 【求助】用romp2方法计算静态的超计划率 (5/1313) kanglz 2011-03-09 2012-11-25 11:49:53 by loovfnd
[Gaussian] [已完结]优化柔性大分子的方法 (1/674) gongxd325 2012-11-25 2012-11-25 10:28:33 by hustyh0801
[Gaussian] [已完结]轨道分析 (3/630) weilikang 2012-11-22 2012-11-25 08:55:26 by zhou2009
[Gaussian] [已完结]l311执行不了 (1/341) nkleof 2012-11-24 2012-11-25 00:03:22 by 我的小名
[Gaussian] [已完结]求高斯软件 (2/559) 化学1001B 2012-11-03 2012-11-24 08:06:52 by wang_dan1990
[Gaussian] [已完结]高斯运行自动停止 急急急 (1/524) zbxxxyyy 2012-11-23 2012-11-23 22:14:32 by gauss98
[Gaussian] [已完结]关于高斯09的一个例子 (0/722) 111222000 2012-11-23 2012-11-23 16:06:55 by 111222000
[Gaussian] [已完结]氢键键能 (2/833) 312080310 2012-11-22 2012-11-23 15:54:38 by lishijunzong
[Gaussian] [已完结]过渡态的多重度确定 (0/388) wms07 2012-11-23 2012-11-23 15:36:32 by wms07
[Gaussian] [已完结]G09中Cu4I4的基组输入问题 (4/399) liuwenfang 2012-11-21 2012-11-23 15:30:27 by liuwenfang
[Gaussian] gaussian如何判断反应物和产物之间有无过渡态？？    ( 1 2 ) (10/1588) luosizuo 2012-11-19 2012-11-23 14:17:12 by cxcccxxx
[Gaussian] [已完结]钯正离子的多重度？ (4/484) wms07 2012-09-07 2012-11-23 12:34:09 by wms07
[Gaussian] [已完结]Gaussian新手求助（频率计算） (8/1152) tqquickly 2012-11-20 2012-11-23 11:46:30 by tqquickly
[Gaussian] 【求助】新手关于gaussian运行求助！（急！急！急！悬赏求解！） (25/4480) jj2006 2011-01-15 2012-11-22 19:45:46 by wanghanlu
[Gaussian] 新手求助相互作用能和BSSE校正问题 (0/446) jlsdyac 2012-11-21 2012-11-22 14:29:03 by jlsdyac
[Gaussian] 【求助】chk 文件不能正常转为fchk文件是为什么啊 (4/1661) 伟明 2011-04-01 2012-11-22 14:20:24 by a小兔儿a
[Gaussian] 投稿求助 (0/211) liuliuji 2012-11-22 2012-11-22 11:48:13 by liuliuji
[Gaussian] [已完结]请问拉曼光谱怎么用gview查看啊 (3/424) xyz7819227 2012-11-22 2012-11-22 10:32:35 by xyz7819227
[Gaussian] [已完结]反应机理 (8/697) lei234 2012-11-19 2012-11-22 08:50:30 by ZZU2011
[Gaussian] [已完结]scan的时候，怎么把输入文件放进去就出来了 (8/1301) 银色蒲公英 2012-04-27 2012-11-22 07:56:48 by zx2456
[Gaussian] 不同多重度下能隙之间的比较 (3/452) 婷婷-啦啦 2012-11-20 2012-11-21 20:08:32 by lilittle2004
[Gaussian] gaussian09 能用融核或者协处理器吗？ (2/412) gauss98 2012-11-19 2012-11-21 16:32:43 by 风间的记忆
[Gaussian] [已完结]求gaussian算化学吸附能方法？ (8/2789) herarysara 2011-12-20 2012-11-21 15:30:25 by herarysara
[Gaussian] [已完结]求助：利用gaussian计算分子与电场作用的某些量 (0/418) emai1l 2012-11-21 2012-11-21 13:57:38 by emai1l
[Gaussian] [已完结]怎么输出 原子中核心电子的空间分布文件？ (3/423) nodding 2012-11-20 2012-11-21 11:28:27 by nodding
[Gaussian] [已完结]g09在win7下有无使用核数的限制 (3/682) 172304 2012-10-17 2012-11-21 00:35:09 by taoyunwen
[Gaussian] [已完结]gaussian计算后使用gaussview的问题 (1/417) celine蔡 2012-11-20 2012-11-21 00:10:20 by taoyunwen
[Gaussian] [已完结][关贴]有人做过Lennard-Jones potential 吗？势能面扫描时两个分子间的距离怎么设定啊？ (1/423) 15064003012 2012-10-19 2012-11-20 21:30:04 by zx2456
[Gaussian] [已完结]Spin density 查看 (0/625) luojin7653 2012-11-20 2012-11-20 18:16:54 by luojin7653
[Gaussian] [已完结]过渡态 (0/221) lmingshu 2012-11-20 2012-11-20 15:23:47 by lmingshu
[Gaussian] [已完结]low-lying conformer (0/212) ymxx 2012-11-20 2012-11-20 15:20:31 by ymxx
[Gaussian] [已完结]G09中Cu4I4的基组输入问题 (0/327) liuwenfang 2012-11-20 2012-11-20 15:06:00 by liuwenfang
[Gaussian] 【求助】这是什么错误？ (6/2324) sjjnew101 2010-12-07 2012-11-20 13:11:50 by L知行合一
[Gaussian] 【求助】关于相互作用能Interaction energy 和晶格能 lattice energy的计算 (4/1591) willcy722 2011-04-13 2012-11-20 10:35:03 by wdali
[Gaussian] [已完结]赝势计算频率的时候出现L301错误    ( 1 2 ) (14/1901) xjrf1314 2012-10-27 2012-11-20 09:05:17 by xjrf1314
[Gaussian] 过渡态计算问题 (2/419) lixiaona158 2012-11-08 2012-11-20 08:18:45 by lixiaona158
[Gaussian] 【求助】Gaussian 能计算的体系大小    ( 1 2 ) (10/1851) yidiandian2703 2010-07-14 2012-11-20 02:41:54 by virtualzx
[Gaussian] [已完结][关贴]求Gaussian高手指点（寻找过渡态）！！    ( 1 2 ) (12/2215) 学员jDhte6 2012-10-29 2012-11-20 00:39:50 by 喻儿在线
[Gaussian] [已完结]在window 7下装的单机版的高斯09是不是不能通过编程来运算呀 (0/257) zbxxxyyy 2012-11-19 2012-11-19 22:17:16 by zbxxxyyy
[Gaussian] [已完结]Gaussian优化构型时的最大步骤是多少 (8/1456) 刘志凌 2012-11-18 2012-11-19 19:19:59 by 刘志凌
[Gaussian] [已完结]液相优化总是出现虚频，怎么解决？ (3/834) 我的未来bsm 2012-11-01 2012-11-19 11:02:45 by vigaryang
[Gaussian] [已完结]新手中的新手 大仙帮我看看这个怎么处理啊 (4/528) 蠢蠢欲动 2012-11-04 2012-11-19 09:51:25 by marson
[Gaussian] [已完结]势能面扫描 (3/907) weilikang 2012-10-30 2012-11-19 09:44:43 by marson
[Gaussian] [已完结]新手求助：计算中断 (2/485) 舟之系不 2012-11-16 2012-11-19 09:33:41 by 舟之系不
[Gaussian] [已完结]急求有关CEP-4G的基组计算问题！ (0/296) haiyanzou 2012-11-19 2012-11-19 09:00:14 by haiyanzou
1156469/116首页上一页676869707172下一页
相关版块跳转
查看