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[热点] 高职单位投计算机相关的北核或SCI四区期刊推荐,求支招! charlescnn 2025-12-17 刚刚
[Gaussian] 【求助】All calculations were performed with (99 590) pruned grid (2/288) 刘志凌 2011-03-15 2011-03-16 16:01:45 by 刘志凌
[量化新手 ] 【求助】前沿分子轨道能量及附近分子轨道能量几乎都为正值,是不是有错 (3/1267) gaomin1986 2011-03-15 2011-03-16 14:16:46 by zhou2009
[Gaussian] 【求助】帮我看看这个图怎么解释 (2/406) ww1987 2011-03-11 2011-03-16 10:46:56 by zhou2009
[NBO/AIM] 【求助】如何解读波函数文件 (3/481) cwdong8309 2011-03-14 2011-03-16 08:17:36 by coolrainbow
[量化新手 ] 【求助】关于vibration 和libration (1/1257) astringent 2011-03-16 2011-03-16 07:44:02 by coolrainbow
[ADF/Dal ] 【求助】adf中分子轨道该怎么做呢 (0/348) xiaoxiao136 2011-03-15 2011-03-15 22:47:18 by xiaoxiao136
[Gaussian] 【求助】二阶非线性光学性质-求解及单位问题 (2/472) cxc521 2011-03-15 2011-03-15 22:13:01 by cxc521
[Gaussian] 【求助】diagonal matrix和vibrational eigenvector做优化频率计算可以得到此结果吗? (0/144) 阿泰斯特 2011-03-15 2011-03-15 21:34:47 by 阿泰斯特
[Gaussian] 【求助】IRC restart结果高斯view打不开???? (0/935) smartly 2011-03-15 2011-03-15 19:52:59 by smartly
[其他] [专家] 【求助】GGA-PBE泛函与弱作用问题 (2/1855) jiewei 2011-03-15 2011-03-15 19:01:08 by qzhaosdu
[Gaussian] 【求助】量化计算分子轨道总能量怎么计算? (0/360) 觅蝶 2011-03-15 2011-03-15 18:14:45 by 觅蝶
[Gaussian] 【求助】密度泛函理论在多联吡啶钌配合物方面的研究 (2/320) 风雪江山乱 2011-03-15 2011-03-15 17:21:07 by fegg75O2
[ADF/Dal ] 【讨论】ADF版权的问题 (6/1198) zhanggao 2010-07-09 2011-03-15 14:15:56 by richen0564
[HyperCh ] 【求助】化合物的热稳定性问题 (2/508) zjm022243 2011-03-07 2011-03-15 14:13:48 by richen0564
[Gaussian] 【求助】大分子体系的选择或者验证 (0/255) tangbaowei 2011-03-15 2011-03-15 11:37:11 by tangbaowei
[其他] 【求助】Origin数据处理时傅立叶变换 (0/690) 草木仙翁 2011-03-15 2011-03-15 10:21:12 by 草木仙翁
[量化新手 ] 【求助】计算化学类文章可以投的杂志那个接受communication? (0/441) gyli 2011-03-15 2011-03-15 10:05:45 by gyli
[Gaussian] 【求助】高斯中的pcm 模型问题 (2/1385) penghcp 2008-12-17 2011-03-15 09:54:17 by xingyexue
[Gaussian] 【求助】请问IRC能用PCM吗? (0/185) zhengpc3505 2011-03-15 2011-03-15 00:01:21 by zhengpc3505
[其他] 【分享】计算类学术期刊网址汇总 (评阅+2) (4/420) heyo_123 2011-03-08 2011-03-14 22:36:56 by tiechong
[HyperCh ] 【求助】NWChem和Gaussian 09的M062X计算同一结构,计算结果有区别吗? (2/1364) meijiajing 2011-03-12 2011-03-14 21:54:50 by suntao1982
[Linux应 ] 【求助】VOTCA 是个什么程序? (0/1424) 红枫893 2011-03-14 2011-03-14 21:10:09 by 红枫893
[其他] 【讨论】讨论关于不同自旋多重度状态的反应活化能相似,但是生成物能量差异较大的情况 (1/416) baiyang2000 2011-03-14 2011-03-14 20:22:33 by baiyang2000
[量化图形 ] 【求助】哪位好心人能提供负载金催化剂模型建立方面的资料或文献 (0/186) sunzhiguo 2011-03-14 2011-03-14 14:26:26 by sunzhiguo
[Gaussian] 【求助】态密度 (1/887) zml2009 2011-03-14 2011-03-14 13:16:32 by jiewei
[Gaussian] 【求助】《Exploring Chemistry with Electronic Structure Methods》的PDF版本 (3/1514) 0011608 2009-09-30 2011-03-14 12:32:34 by 小小笑
[Gaussian] 【求助】请问 MEP 在量化画图中 是什么啊? (2/409) chuchu6816 2011-03-11 2011-03-14 10:57:45 by chuchu6816
[量化新手 ] 【求助】哪位朋友可以帮助计算顺反异构转化过程的能量关系? (0/589) wrgeng 2011-03-14 2011-03-14 07:50:19 by wrgeng
[Gaussian] 【求助】求助 (0/193) happy111839 2011-03-14 2011-03-14 07:48:49 by happy111839
[Gaussian] 【求助】关于投稿 cpl (1/557) hexinchem 2011-03-08 2011-03-13 22:36:15 by xuhu_11
[Gaussian] 【求助】高斯计算磁性 (1/1282) lingznpmg 2011-03-10 2011-03-13 21:35:52 by zml2009
[Gaussian] 【求助】求一篇Kamlet 的问章 (0/169) survivor9099 2011-03-13 2011-03-13 18:24:16 by survivor9099
[量化新手 ] 【求助】真心求助:有关于Rice-Ramsperger-Kassel-Marcus (RRKM)相关方面的资料嘛? (0/463) JLU_chem_man 2011-03-13 2011-03-13 13:27:32 by JLU_chem_man
[Linux应 ] 【求助】怎么区分单机版Linux系统和服务器版Linux系统? (4/1256) zhongcm 2010-12-28 2011-03-13 08:49:12 by huweny87
[Linux应 ] 【求助】为什么两条2.4G的内存,在Linux下只看到2.4G? (6/934) ywfsxh 2011-03-11 2011-03-13 08:44:50 by huweny87
[Gaussian] 【求助】高斯输入文件(计算方法)的英文描述 (1/585) aywater 2011-03-12 2011-03-12 22:17:28 by qlihytc
[Gaussian] 【讨论】这简直是爆炸反应啊(TNT算毛毛啊),高斯怎能这样优化,有图有真相 (8/2068) penghcp 2011-03-11 2011-03-12 19:43:00 by penghcp
[Gaussian] 【求助】用QST2算总是算到反应物,怎么办? (2/395) dx357 2011-03-11 2011-03-12 19:36:41 by dx357
[Gaussian] 【求助】GAUSSIAN03W SCAN (4/525) XYLF 2011-03-12 2011-03-12 19:31:50 by XYLF
[Gaussian] 【求助】【求助】赝势基组输出各部分的含义? (2/391) spring965 2010-12-17 2011-03-12 18:22:39 by eagle360
[其他] 【求助】氢原子系统求解遇到的一个问题 (3/513) fangyongxinxi 2011-03-12 2011-03-12 17:13:31 by coolrainbow
[Gaussian] 【求助】关于自旋 (1/386) 贾贾 2009-03-22 2011-03-12 16:13:13 by zml2009
[量化新手 ] 【求助】用高斯软件能计算磁矩吗? (1/517) yan824 2010-12-21 2011-03-12 15:53:10 by zml2009
[Gaussian] 【求助】求gaussion软件 急急急急! (5/652) 王李平 2011-03-09 2011-03-12 15:38:13 by 倚天舰
[Gaussian] 【讨论】乙烯的激发光谱计算 (评阅+10) (6/904) ZJboy 2011-01-31 2011-03-12 14:01:40 by ZJboy
[Gaussian] 【求助】请教各位一下,Gaussian03可以用G2进行频率计算吗? (7/846) zhx2134 2011-03-08 2011-03-12 10:26:07 by zhx2134
[Gaussian] 【求助】g03能算配合物的磁性吗? (4/855) xxjnl 2010-12-24 2011-03-12 09:47:52 by lingznpmg
[Gaussian] 【求助】人工设定配合物中金属原子自旋态进行结构优化结算 (6/1162) tsihu 2011-03-10 2011-03-12 09:42:59 by lingznpmg
[Turbomo ] 【求助】【求助】 关于PEECM方法 (0/415) louazhao 2011-03-11 2011-03-11 22:08:06 by louazhao
[Gaussian] 【求助】gaussian09 l502出错,求助! (2/1824) lsq_phi 2011-03-11 2011-03-11 16:01:24 by 裴景颢
[其他] 【求助】徐光宪版《量子化学》中的一个问题 (0/243) fangyongxinxi 2011-03-11 2011-03-11 15:43:37 by fangyongxinxi
[量化图形 ] 【求助】谁能给个高级一点的gview for linux版的 (1/586) jjww0001 2011-02-24 2011-03-11 12:18:06 by penghcp
[Gaussian] 【求助】输出文件 (6/641) liuxiaomai 2011-03-08 2011-03-11 10:40:34 by sangym
[量化新手 ] 【求助】甲烷的哈密顿算符是什么啊?下午要考试了 急 (0/290) ziyouxia5 2011-03-11 2011-03-11 10:15:08 by ziyouxia5
[其他] 【求助】甲烷的哈密顿算符 (1/655) keaiweiwei 2011-03-10 2011-03-10 21:16:39 by jjww0001
[量化新手 ] 【求助】求算符的本征函数,恳请大家帮帮忙吧 (0/2056) liuyusuc 2011-03-10 2011-03-10 12:22:07 by liuyusuc
[其他] 【求助】遇到一个问题,特来求助,在家帮帮忙,谢谢先 (2/472) loverun 2011-03-10 2011-03-10 09:01:47 by loverun
[Gaussian] 【求助】求助高手,计算离子化合物密度的问题 (0/403) survivor9099 2011-03-09 2011-03-09 21:23:04 by survivor9099
[NBO/AIM] 【求助】我想问一下怎么计算分子间作用力,分子间氢键 DMF 氨基酸 (2/1354) speio 2011-03-09 2011-03-09 20:30:09 by fooo
[Gaussian] 【求助】Gaussian计算IRC程序不停止了,总是循环计算 (6/1552) chenmisc 2011-03-09 2011-03-09 16:38:59 by chenmisc
[ADF/Dal ] 【求助】Scaled ZORA energy correction (1/286) xiaoxiao136 2011-03-03 2011-03-09 12:19:25 by qlihytc
[ADF/Dal ] 【求助】the transition state method (1/337) xiaoxiao136 2011-03-03 2011-03-09 12:11:51 by qlihytc
[ADF/Dal ] 【求助】ADF输出时出错,出现一个QUILD_error文件,求助原因 (1/363) lipeng87 2011-03-08 2011-03-09 12:10:21 by qlihytc
[Gaussian] 【求助】荧光发射光谱数据分析的疑问 (3/741) dgcrcat 2011-03-08 2011-03-08 18:07:54 by jiewei
[Gaussian] 【求助】自由基优化问题 (7/663) lijie110 2011-03-07 2011-03-08 15:24:57 by liuxiaomai
[其他] 投票:  [关贴]【调查】谁是咱们量子化学区的爱心牛人?    ( 1 2 3 4 5 6 ) (评阅+120) (57/2549) heyo_123 2010-04-04 2011-03-08 09:59:22 by huyaqi1988_
[NBO/AIM] 【求助】NBO的定义 (1/640) 长乐未央 2011-03-07 2011-03-08 09:34:03 by zln1987
[Gaussian] 【求助】求论文《應用第一原理密度泛函理論研究鍍在過渡金屬上的單層石墨烯的能帶結構 (4/1636) daybreak916 2011-03-05 2011-03-08 09:02:21 by 奔鲨
[Gaussian] 【求助】很为难,热心的朋友能指点一下吗?谢谢了! (6/1285) jmlong 2011-03-05 2011-03-07 23:09:15 by beefly
[ADF/Dal ] 【讨论】ADF NBO有这么慢吗? (评阅+1) (3/851) wtscrystal 2010-04-10 2011-03-07 22:22:54 by lipeng87
[Gaussian] 【求助】g09总是把分子优化散掉    ( 1 2 ) (11/1143) 569480531 2011-03-04 2011-03-07 17:14:15 by 569480531
[量化新手 ] 【求助】文章想投Chemical Physics,请问大家难度大不大? (5/969) green1986 2011-03-02 2011-03-07 15:09:36 by pw91
[其他] 【原创】注册Mopac的简易方法 (评阅+3) (1/505) ufo1977 2010-12-02 2011-03-07 15:03:20 by sdfdegree
[Gaussian] 【讨论】磁相互作用 (4/314) 4010808 2011-03-06 2011-03-07 13:30:05 by gongdaliao
[Gaussian] 【求助】(新手弱弱问)(g09)优化结构时柔性侧链变形 (2/354) songk1125 2011-03-07 2011-03-07 12:26:55 by qzhaosdu
[Gaussian] 【求助】请教一个偶极矩的问题 (1/453) qzhaosdu 2011-03-06 2011-03-06 23:37:41 by sobereva
[HyperCh ] 【求助】hyperchem中的logP问题 (5/1283) 学员fOzRO9 2010-09-24 2011-03-06 19:34:12 by chongchong11
[Gaussian] 【讨论】高斯 和gamess 中的DFT之间有区别么? (6/1610) xuefangyu09 2011-03-04 2011-03-06 14:45:04 by xiaoboy185
[Gaussian] 【求助】关于审稿时间 (9/741) hexinchem 2011-02-27 2011-03-05 19:24:55 by hexinchem
[Gaussian] 【求助】坐标导出问题 (3/527) fengshiquan 2011-02-28 2011-03-05 16:55:08 by fengshiquan
[ChemOff ] 【求助】chem 3d 中的 mopac interface 问题    ( 1 2 ) (10/1822) kky258 2009-10-18 2011-03-05 15:09:13 by w435988
[ChemOff ] 【求助】小分子能量最小化的问题 (2/749) michaelpao 2010-12-09 2011-03-05 14:33:46 by w435988
[Gaussian] 【求助】频率分析中的thermal correction的一个疑问 (0/210) zcntydyd 2011-03-05 2011-03-05 10:55:38 by zcntydyd
[其他] 【求助】速率常数单位 (0/330) tuzi198711 2011-03-05 2011-03-05 10:11:33 by tuzi198711
[Gaussian] 【求助】优化 (1/237) 4010808 2011-03-04 2011-03-05 08:54:50 by mchen10
[Gaussian] 【求助】能量计算 (0/270) 小白如水 2011-03-04 2011-03-04 20:58:06 by 小白如水
[Gaussian] 【讨论】【小卒相关】电子密度图的画法 (0/413) ZJboy 2011-03-04 2011-03-04 20:39:22 by ZJboy
[Gaussian] 【求助】linux下做频率计算报错,好像是内存问题。。    ( 1 2 ) (10/1865) 小白如水 2011-02-27 2011-03-04 15:50:45 by auybv
[Gaussian] 【求助】帮忙看看 为什么用高斯计算不了 (1/497) ww1987 2011-03-04 2011-03-04 15:40:11 by springxa
[Gaussian] 【求助】确定杂环型心或质心的问题 (2/239) kingleaves 2011-03-02 2011-03-04 15:29:16 by kingleaves
[Gaussian] 【求助】频率计算出错 (2/462) 小白如水 2011-03-03 2011-03-04 13:03:05 by 小白如水
[Gaussian] 【求助】用gaussian算出的分子 熵的单位是什么 (1/291) a-b-c 2011-03-04 2011-03-04 10:36:58 by heyo_123
[Turbomo ] 【求助】用Orca计算一个片簇的单点能,不收敛。 (7/3253) ghcacj 2011-03-02 2011-03-04 10:13:17 by ghcacj
[量化新手 ] 【求助】PLS和MOPAC (1/362) helloo 2011-03-04 2011-03-04 09:17:34 by snoopyzhao
[Gaussian] 【求助】1002错误 (4/871) hustyh0801 2011-03-02 2011-03-04 08:53:13 by hustyh0801
[Gaussian] 【求助】请各位大虾帮忙~ (1/280) kukumaluca 2011-03-03 2011-03-03 23:31:24 by mchen10
[Gaussian] 【求助】求助;程序停在L1110 (9/2208) smalldog 2009-07-27 2011-03-03 22:33:11 by 求学之子
[量化新手 ] 【求助】频率如好接着算 (3/391) daoweihe 2011-03-03 2011-03-03 22:12:59 by 求学之子
[其他] 【求助】求助镁原子的3d轨道 (1/648) zxkhjy 2011-03-03 2011-03-03 18:08:26 by qzhaosdu
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