24小时热门版块排行榜    

管理团队 (金币库 106963 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] 各位基础老师们,看完中央《从严治党》的决定后,对学术界更加有信心了吧 iaeyuan 2026-11-04 刚刚
[其他] 【求助】为什么NIST中的质谱图打不开啊? (1/650) jchenah 2011-01-05 2011-01-05 22:35:56 by yalefield
[Gaussian] 【求助】激发态计算---不明白的输出结果 (2/960) zhangtianyun 2010-10-18 2011-01-05 19:41:11 by x7511413
[Gaussian] 【求助】为什么优化TIO2分子会出现很大的虚频呢 (2/436) wanghui381 2011-01-05 2011-01-05 17:48:56 by wanghui381
[量化新手 ] 【求助】量子化学题 (2/428) pcsmine 2011-01-05 2011-01-05 17:01:22 by yongma2008
[Gaussian] 【求助】在linux下用unix2dos. a.chk后,再也提交不了任务了。 (6/1580) kathy2008 2011-01-04 2011-01-05 16:22:44 by 吴大为
[Gaussian] 【求助】TDDFT 无语……    ( 1 2 ) (10/1127) yjcmwgk 2010-12-21 2011-01-05 11:07:30 by wusongz
[量化图形 ] 【求助】用Gaussian view4.1.2版本显示出的光谱图,还能怎样处理? (4/1669) wutongshun 2010-12-03 2011-01-05 10:49:44 by wusongz
[量化图形 ] 【求助】得到的HOMO,LUMO图怎么上面有大空袭呀,一个大洞 (2/785) gougaozhan 2010-10-08 2011-01-05 10:47:46 by wusongz
[Gaussian] [关贴]【求助】Gaussian09使用帮助 (12/3549) gougaozhan 2010-12-30 2011-01-04 23:06:47 by boylc789
[Gaussian] 【求助】g09中找不到溶剂化能 (1/549) 313588908 2011-01-03 2011-01-04 23:05:49 by boylc789
[Gaussian] 【求助】请教:H2O氧的2个孤电子对是否一样? (8/1751) qzhaosdu 2011-01-03 2011-01-04 23:05:22 by boylc789
[Gaussian] 【求助】片段如何组成整体其分子轨道的相互作用 (5/1558) sunhaitao 2011-01-03 2011-01-04 21:30:05 by sunhaitao
[量化新手 ] 【求助】低水平与高水平的基组必须一样么? (1/385) efeyer 2011-01-04 2011-01-04 21:13:41 by erylingjet
[Gaussian] 【求助】部分优化,能量总是振荡 (6/947) kathy2008 2011-01-02 2011-01-04 20:34:58 by kathy2008
[Gaussian] 【求助】请教高手,如何用高斯09的tddft方法计算激发态 (7/2501) wutongshun 2010-11-16 2011-01-04 19:10:09 by lihb734
[量化新手 ] 【求助】Morokuma能量分解计算化学键的离子性 (8/1611) liuyusuc 2010-12-26 2011-01-04 18:16:55 by liuyusuc
[Gaussian] 【求助】Gaussian 溶剂化效应 (3/1584) 314202528 2011-01-03 2011-01-04 17:23:25 by fooo
[量化新手 ] 【求助】TD-DFT计算紫外可见光谱 (8/2590) jxzhao 2010-04-13 2011-01-04 12:38:58 by minisun
[Gaussian] 【讨论】请问TS开始进行的是什么计算?谢谢咯 (0/738) ludeng8710 2011-01-04 2011-01-04 09:36:01 by ludeng8710
[量化新手 ] 【求助】关于结构优化 (6/1054) efeyer 2010-12-31 2011-01-04 08:38:09 by efeyer
[Gaussian] 【求助】IOP控制收敛标准? (3/502) piaoma 2011-01-02 2011-01-04 01:55:42 by mchen10
[量化新手 ] 【求助】如何计算光催化量子产率 (0/2131) shaoyutian 2011-01-03 2011-01-03 19:21:29 by shaoyutian
[Gaussian] 【求助】读取检查点文件时,关于关键字geom=modredundant的使用的疑问 (2/717) burwoad 2010-12-30 2011-01-03 18:42:09 by boylc789
[Gaussian] 【求助】8核12GB内存的机器,MP2能算多大体系?(以基函数为准)    ( 1 2 3 4 ) (33/2645) xiaowandouer 2010-12-28 2011-01-03 11:04:07 by xiaowandouer
[Gaussian] 【求助】G03计算频率出错 (1/702) x7511413 2011-01-02 2011-01-03 03:47:39 by mchen10
[Gaussian] 【求助】过渡态自旋多重度的选择 (5/2112) liujodan 2010-12-31 2011-01-02 20:46:22 by liujodan
[Gaussian] 【分享】Gaussian09中国售价已经公布了    ( 1 2 ) (评阅+2) (10/3733) yjcmwgk 2009-06-25 2011-01-02 20:23:31 by zhengpc3505
[Gaussian] 【求助】如何计算一个分子中两个不同的部位上原子的氧化还原反应活性 (2/801) ferlich 2009-06-10 2011-01-02 19:02:22 by linzhongaiguo
[Molpro/ ] 【求助】加了他要求的关键词依旧不收敛 (2/721) wangf811 2010-05-07 2011-01-02 17:04:52 by zhanggao
[Gaussian] 【求助】ms4.3里面的gaussian问题 (评阅+1) (9/2478) zyj8119 2008-12-18 2011-01-02 12:58:19 by cg陈
[量化新手 ] 【求助】ChemBioOffice2008与Guass的链接 (2/519) jimuwei 2011-01-01 2011-01-01 22:11:15 by jimuwei
[Gaussian] 【讨论】量化理论知识学习 (6/817) jchenah 2010-11-23 2011-01-01 12:27:40 by yaohuichao
[量化新手 ] 【求助】求助 在气相反应中,由于实验输入条件和计算条件不同,使结果出现差异的文献� (0/341) 32587305 2011-01-01 2011-01-01 10:58:54 by 32587305
[Gaussian] 【求助】Fukui指数计算问题?    ( 1 2 ) (10/6853) zxwasd 2010-01-26 2010-12-31 23:59:27 by zpppanda111
[ADF/Dal ] 【分享】ADF2008及序列号2 (17/2726) lz830617 2009-06-04 2010-12-31 23:30:40 by 小白如水
[量化新手 ] 【求助】请教各位,量化如何入门? (3/637) yupingtai 2010-12-31 2010-12-31 23:28:00 by hexinchem
[量化新手 ] 【求助】求助有关简谐振子的问题,回报丰厚,20g够不够 (2/583) suiyieat 2010-12-15 2010-12-31 13:10:21 by tangxiaowei
[其他] 【讨论】固体表面吸附理论计算最牛的课题组(全球的)有哪些啊? (4/2115) rongfu1937 2010-12-17 2010-12-31 11:21:21 by xiaowandouer
[Gaussian] 【资源】求助一个关于单点能的问题 (10/1721) zhx2134 2010-12-30 2010-12-31 08:02:16 by zhx2134
[Gaussian] 【求助】高斯软件计算光谱的问题 (1/586) oceanseah 2010-07-15 2010-12-30 18:22:18 by yasistar
[其他] 【求助】新人,请问国内做分子间相互作用研究的高校和机构有哪些? (2/387) feition2008 2010-12-30 2010-12-30 17:03:18 by erylingjet
[ADF/Dal ] 【求助】模拟气体在液体中的溶解度,用ADF好还是gaussian好呢? (0/723) 小白如水 2010-12-30 2010-12-30 16:13:47 by 小白如水
[Gaussian] 【求助】Gaussian可以用来模拟气体在液体中的溶解度么? (0/352) 小白如水 2010-12-30 2010-12-30 15:47:25 by 小白如水
[Gaussian] 【求助】G09错误,刚输进去就出错,同时出现2070、2061等等,如下,谢谢指教 (0/466) yanxiaomi688 2010-12-30 2010-12-30 15:46:26 by yanxiaomi688
[Multiwfn] 【分享】The Papers cited Multiwfn (评阅+5) (4/759) nilll 2010-11-29 2010-12-30 14:38:10 by spring965
[Gaussian] 【求助】什么是 global minimum structures? (7/828) liweiyi123456 2010-12-27 2010-12-30 11:18:41 by liweiyi123456
[Gaussian] 【求助】过渡态问题 分子结构输入部分如何得来? (27/4145) zhaoyxcas 2010-11-11 2010-12-30 11:02:46 by ludeng8710
[Gaussian] 【求助】关于fukui指数的求法,希望大虫留步啊。 (1/1194) 端木青 2010-12-30 2010-12-30 10:11:35 by sculhf
[其他] [关贴]【求助】新人,请问国内做分子间相互作用研究的高校和机构有哪些? (0/288) feition2008 2010-12-30 2010-12-30 09:32:54 by feition2008
[Gaussian] 【求助】gaussian 能不能计算塞曼效应 (5/786) 银尘 2010-12-29 2010-12-30 08:26:45 by coolrainbow
[其他] 【其他】有人让我去工作......    ( 1 2 ) (17/1665) coolrainbow 2010-12-26 2010-12-30 01:20:16 by beefly
[Gaussian] 【求助】吸收和荧光发射计算的几点疑惑,请大侠支招。    ( 1 2 ) (13/2379) zky322003 2010-10-29 2010-12-29 21:49:21 by ZJboy
[Gaussian] 【求助】氧分子中的双键 (4/1552) cailianguo 2010-12-22 2010-12-29 21:43:31 by Quan.
[Gaussian] 【求助】gaussian计算出错 (5/1998) niuwenyu86 2010-12-15 2010-12-29 20:16:39 by auybv
[量化新手 ] 【求助】平均键长 (2/605) ikea1984 2010-12-13 2010-12-29 19:45:29 by boylc789
[量化新手 ] 【求助】压力变化后水性质的变化,及其与电磁场的相互关系 (1/364) dengchao2007 2010-12-14 2010-12-29 19:31:20 by boylc789
[Gaussian] 【讨论】电离势的计算 (1/999) suntao1982 2010-12-15 2010-12-29 19:08:24 by boylc789
[版务] 【讨论】量子化学版各位专家顾问请注意! (评阅+10) (1/480) erylingjet 2010-12-15 2010-12-29 18:48:45 by boylc789
[Semi-em ] 【求助】ZINDO能否计算非中性体系 (1/559) gzgzgz 2010-12-16 2010-12-29 18:45:13 by boylc789
[Gaussian] 【求助】基组求助!!!! (5/755) LuPeng5366 2010-12-16 2010-12-29 18:44:43 by boylc789
[Gaussian] 【求助】谁能看懂这一部分,与化学键是否易断裂有关系么 (2/527) cailianguo 2010-12-16 2010-12-29 18:41:37 by boylc789
[Gaussian] 【讨论】介个振荡真好看!YEAH!    ( 1 2 ) (16/1813) erylingjet 2010-12-24 2010-12-29 17:59:22 by erylingjet
[Gaussian] 【求助】这个错误是怎么回事呢? (7/1914) 小鱼-xf 2010-12-28 2010-12-29 17:16:14 by 小鱼-xf
[Molpro/ ] 【其他】Molpro在中国有新代理了 (0/690) lyntea 2010-12-29 2010-12-29 16:40:05 by lyntea
[量化新手 ] 【求助】关于虚频 (8/2225) hustyh0801 2010-12-22 2010-12-29 16:35:54 by hustyh0801
[Gaussian] 【求助】Gaussian 03 优化不收敛,而且cpu占用为零 (3/1165) xuelinglei 2010-12-26 2010-12-29 16:11:38 by sculhf
[Gaussian] 【求助】IRC验证问题 (2/539) panxing 2010-12-23 2010-12-29 16:08:46 by boylc789
[NBO/AIM] 【求助】L607错误 (1/409) hustyh0801 2010-12-26 2010-12-29 15:54:57 by boylc789
[ChemOff ] 【求助】chem3d作图在gview里面打不开是怎么回事啊 (5/1686) bird37 2010-10-26 2010-12-29 10:27:16 by sculhf
[Gaussian] 【求助】求gaussview 3 (2/540) dark_river 2010-08-16 2010-12-29 10:00:32 by xj544
[量化新手 ] 【求助】高斯关于限制对称性的问题 (8/2768) efeyer 2010-12-28 2010-12-29 08:31:57 by libiaopers
[Gaussian] 【求助】自然污染和stable (4/623) ikea1984 2010-12-24 2010-12-28 23:04:04 by boylc789
[Gaussian] 【求助】Orbital symmetries问题 (8/1474) wwjm0571 2010-12-28 2010-12-28 21:25:44 by coolrainbow
[Gaussian] 【求助】指前因子和活化能的计算 (5/1709) cailianguo 2010-12-27 2010-12-28 19:15:03 by zhangmt
[Gaussian] 【求助】有关homo,lumo的轨道能量 (4/1509) niuwenyu86 2010-12-28 2010-12-28 18:24:34 by gmy1990
[量化新手 ] 【求助】透射光谱分析和反射光谱分析原理图 (1/1484) lanlan0822 2010-12-27 2010-12-28 12:21:10 by gmy1990
[HyperCh ] 【求助】Hyperchem Release 7. 0软件中OPTS力场的02工作站怎样打开呢? (1/467) zhyang8385 2010-12-22 2010-12-27 23:34:38 by zhyang8385
[Gaussian] 【求助】补充的数据怎么找呢? (9/871) 小丁0912 2010-12-27 2010-12-27 22:17:47 by ykwang
[Gaussian] 【讨论】国内实验与理论计算课题组 (19/6108) x7511413 2010-12-24 2010-12-27 22:03:44 by x7511413
[Gaussian] 【讨论】g03中CIS激发态优化可行性分析 (6/1178) x7511413 2010-12-25 2010-12-27 21:59:44 by x7511413
[其他] 【其他】咱们的小卒区长,金币很奇怪呀 (评阅+1) (5/686) pw91 2010-12-27 2010-12-27 21:32:07 by green1986
[HyperCh ] 【求助】NWCHEM6.0编译出错    ( 1 2 ) (10/2215) quantum999 2010-11-05 2010-12-27 21:09:16 by quantum999
[Gaussian] 【讨论】做发光的请进 (2/317) sjjnew101 2010-12-27 2010-12-27 20:51:47 by sjjnew101
[其他] 【经验】写文章发现了一篇被撤掉的引用,汗.....    ( 1 2 ) (14/2079) coolrainbow 2010-12-26 2010-12-27 19:37:26 by xiaovae
[量化新手 ] 【求助】电性参数 (0/414) Elffeng 2010-12-27 2010-12-27 19:15:35 by Elffeng
[量化新手 ] 【求助】束缚态半径和激子波尔半径的区别 (0/464) 641606196 2010-12-27 2010-12-27 17:12:29 by 641606196
[Gaussian] 【求助】关于QST2法寻找过渡态 (7/1506) angelxsw 2010-12-23 2010-12-27 14:47:39 by angelxsw
[Gaussian] 【求助】log文件已有,但chk文件拿不出来,如果只跑一遍chk文件用什么命令?(已搜无� (7/1170) minisun 2010-12-27 2010-12-27 14:28:49 by pwzhou
[Gaussian] 【求助】Gaussian计算中点群的设置 (2/1689) angelxsw 2010-12-26 2010-12-27 11:23:26 by gmy1990
[其他] 【求助】点群 (2/537) hxtlc 2010-12-27 2010-12-27 10:21:56 by lihb734
[其他] 【讨论】计算singlet-triplet能量差哪种方法好 (3/1397) tiechong 2010-12-04 2010-12-27 09:41:06 by 8tao7
[Gaussian] 【求助】关于下面分子LUMO轨道的能量计算的基组选择问题 (2/608) 6304 2010-12-08 2010-12-26 08:26:01 by hustyh0801
[Gaussian] 【求助】电子亲和势与电离势问题!(急) (23/4452) LuPeng5366 2010-12-15 2010-12-25 23:49:07 by mydbb
[Gaussian] 【求助】BSSE计算出错    ( 1 2 ) (19/3013) aaq2800 2010-04-04 2010-12-25 19:43:53 by ronnie5031
[Gaussian] 【求助】gaussian计算无故停止:Cannot handle 2e integral symmetry...cannot use DS (2/819) bjwang 2010-12-24 2010-12-25 15:58:23 by bjwang
[Gaussian] 【求助】频率计算的anharmonicity effects (2/466) piaoma 2010-12-24 2010-12-24 21:00:22 by piaoma
[Gaussian] 【求助】如何得到计算的所有稳定点的<s2> values (1/422) zhangwc5020 2010-12-23 2010-12-24 09:47:53 by mchen10
[Gaussian] 【求助】Gaussian计算求助 (4/1207) gougaozhan 2010-12-23 2010-12-24 09:33:21 by manson1998
[Gaussian] 【求助】优化双层石墨烯 刚开始算就出错 弹出内存不能“written” 并且是2070错误 (1/440) yanxiaomi688 2010-12-23 2010-12-24 09:31:30 by manson1998
[Gaussian] 【求助】No lower point found -- run aborted (2/9081) cz020510210 2010-12-23 2010-12-24 09:31:05 by manson1998
相关版块跳转
查看