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[热点] 售SCI一区T0P文章,我:8.O.5.5.1.O.5.4,科目齐全,可+急 oko5baaf5j 2026-06-10 刚刚
[Gaussian] [已完结]如何利用高斯软件计算分子的HOMO,LUMO,S1,T1 (4/2812) fegnzaixie 2013-10-03 2013-10-06 11:15:13 by fegnzaixie
[Gaussian] [已完结]低激发态 最低激发态 怎么看? (1/374) luojin7653 2013-10-06 2013-10-06 10:55:04 by 枪下游魂
[Gaussian] 【求助】通过能垒如何计算反应温度? (5/1771) xjz_zjx 2010-06-02 2013-10-06 08:41:59 by lijiao_112
[其他] [已完结]HO2点群 (5/794) wqd198686 2013-10-05 2013-10-05 14:10:17 by t13340033021
[Gaussian] [已完结]关于新分子gaussian输入文件、对称性、分子最小能量构型之间的矛盾 (2/682) 海底的鱼0412 2013-10-05 2013-10-05 10:37:16 by 海底的鱼0412
[Gaussian] [已完结]菜鸟 求指导啊 (7/1413) 忧伤的小猪 2013-09-24 2013-10-04 21:34:00 by 忧伤的小猪
[个人文集] 分子设计原则讨论之HOMO/LUMO (6/2328) fegnzaixie 2013-10-03 2013-10-04 20:37:00 by fegnzaixie
[量化新手 ] [已完结]甲烷分子的电离能计算 (4/2273) kingswordscu 2013-10-02 2013-10-04 17:49:10 by yongma2008
[Gaussian] [已完结]高斯中怎么计算inverted compliance constant(ICC) (5/835) grape_0805 2013-09-29 2013-10-04 09:22:39 by beefly
[Gaussian] [已完结]gaussianview可不可以显示计算出来的键能 (3/2450) lorlee 2013-09-29 2013-10-04 00:01:28 by benzheng1986
[量化新手 ] [已完结]臭氧的单重态与三重态的稳定性 (3/1369) hp713747 2013-09-29 2013-10-03 22:37:29 by fubest
[其他] [已完结]Fortran出现语法错误 (8/1981) 836449366 2013-09-29 2013-10-03 21:43:02 by jerkwin
[其他] [已完结]使用matlab和有限元差分法计算无限深方势?S的第一波函数 (8/1952) heyongchn 2013-09-26 2013-10-03 16:11:02 by ddog19881022
[量化新手 ] 量子化学\结构化学及计算化学的好书籍推荐一下! (2/716) 172497385 2013-09-12 2013-10-03 13:32:00 by 弦断无人听
[Gaussian] [已完结]新人求助 (2/433) karl1204 2013-06-01 2013-10-03 11:41:13 by karl1204
[Gaussian] [已完结]如何界定两个原子是否成键?求解 (5/2049) xiemin8761 2013-10-02 2013-10-02 23:59:49 by 化学势
[Gaussian] [已完结]potential energy surface 和 Hessian matrix eigenvalues怎么计算啊???    ( 1 2 ) (13/1644) luckone2013 2013-09-26 2013-10-02 19:57:21 by luckone2013
[Gaussian] [已完结][关贴]计算求助 (1/410) chiweijie 2013-10-01 2013-10-01 23:00:04 by gmy1990
[其他] 【求助】关于分子对称性、群论和原子轨道 (7/3074) 亲爱的如果 2011-03-11 2013-10-01 12:31:42 by valenhou001
[其他] [已完结]求助量子化学的题目!如图所示,求解答! (3/961) zsw4882535 2013-09-25 2013-10-01 11:31:46 by 卡开发发
[Gaussian] [已完结]求Gaussian 09 C01 revision for windows (2/750) huangry2006 2012-08-14 2013-10-01 03:30:36 by qchem
[Molpro/ ] [已完结]Molpro 优化问题 (1/1431) xinzifish 2013-09-24 2013-09-30 19:26:05 by chembetsey
[Gaussian] [已完结]文献中频率不能重复 (8/1318) 小窗夜梦 2013-09-28 2013-09-30 11:18:35 by 小窗夜梦
[其他] [已完结]做理论化学的 太阳能电池方向 PCE=15% (1/711) 学员GNbvqb 2013-09-28 2013-09-30 10:26:28 by zhaoyixin
[Gaussian] [已完结]求助rigid scan中的“no variable in z-matrix”问题 (1/935) snake3208 2013-09-28 2013-09-29 18:06:13 by snake3208
[Gaussian] [已完结]请教转化频率(TOF)用理论计算的问题 (0/1205) chuchu6816 2013-09-29 2013-09-29 16:54:40 by chuchu6816
[Gaussian] 请问在高斯09中做溶剂化时,在SCRF中是不是要同时加PCM和SMD关键词? (1/1058) liweiyi123456 2013-09-28 2013-09-29 14:15:25 by 南飞探
[Gaussian] [已完结]DFT方法的研究 (0/1380) 李晓绒 2013-09-29 2013-09-29 10:46:44 by 李晓绒
[其他] [已完结]怎样将Fortran的结果导出到指定文件中 (2/1399) 836449366 2013-09-28 2013-09-29 09:23:40 by 836449366
[Gaussian] [已完结]计算三阶态求和,算了200个激发态不收敛,结下来算三百个还有意义吗 (0/242) linyan123 2013-09-29 2013-09-29 09:20:29 by linyan123
[其他] [已完结]谢谢!!! (0/274) lyfchem 2013-09-28 2013-09-28 21:27:40 by lyfchem
[Gaussian] [已完结]Gaussianview 就会自动闪灭 (6/739) maoyongzy 2013-09-24 2013-09-28 20:02:50 by maoyongzy
[Gaussian] [已完结]TD后的轨道分析 (0/297) 小热胖胖 2013-09-28 2013-09-28 18:00:32 by 小热胖胖
[Gaussian] [专家] [已完结]关于Gaussian09 linda的问题 (0/1000) 卡开发发 2013-09-28 2013-09-28 04:58:41 by 卡开发发
[其他] [已完结]求助 (0/286) zjucsh 2013-09-27 2013-09-27 21:17:30 by zjucsh
[Gaussian] [已完结]求关于过渡态原子电荷越分散,过渡态能垒越低的相关文献 (1/386) boylc789 2013-09-27 2013-09-27 20:43:40 by fubest
[其他] [已完结]红外与拉曼的关系 (7/1854) luqing6879 2013-09-25 2013-09-27 18:09:16 by virtualzx
[Gaussian] [已完结]gaussian优化l103错误求助 (3/3528) play900325 2013-09-26 2013-09-27 17:23:32 by yypcnbe
[量化新手 ] [已完结]GaussView计算中断后,如何操作可以接着中断前的继续计算?    ( 1 2 ) (16/3386) aixiaok110 2013-04-08 2013-09-27 05:47:15 by cczjkd
[Gaussian] [已完结]如何手工绘制C20    ( 1 2 ) (13/1503) daiyang 2013-09-22 2013-09-26 19:16:18 by daiyang
[其他] [已完结]请问表面催化一般用什么软件? (3/649) astringent 2013-09-25 2013-09-26 12:40:03 by turky1984
[Gaussian] [已完结][关贴]Gaussian求助:如何写 频率/光谱计算 FCHT选项 的输入文件 (4/1588) 枪下游魂 2013-09-24 2013-09-26 09:06:46 by 枪下游魂
[Gaussian] [已完结]菜鸟求助 (4/419) lv小孩 2013-09-24 2013-09-25 19:32:20 by lv小孩
[Gaussian] [已完结]gaussian interface应用问题 (0/828) 醉逍遥msn 2013-09-25 2013-09-25 16:16:15 by 醉逍遥msn
[Gaussian] [已完结]如何在G03中模拟roman光谱 (7/1001) 钻石糖颗粒 2013-09-25 2013-09-25 14:47:54 by 钻石糖颗粒
[Multiwfn] [已完结]使用该软件怎么分析分子轨道和占据数 (5/1374) xokcsgy 2013-09-23 2013-09-25 11:26:44 by sobereva
[Gaussian] [已完结]高斯优化,两个很小的虚频总去不了,大神们帮帮忙啦 (6/1158) 小麦mavis 2013-09-23 2013-09-25 10:22:16 by liqiang
[Gaussian] 【求助】自然轨道有关问题pop=NTO (9/2146) 越走越远 2010-08-01 2013-09-25 08:06:26 by ter20
[Gaussian] [已完结]出现这个错误怎样解决? (6/1796) 小热胖胖 2013-09-22 2013-09-25 03:41:21 by agent99
[其他] 大三小本,准备出国读研,物化量化好申请还是有机高分子好申请? (7/1283) ks_grade2 2013-09-23 2013-09-24 18:15:40 by ks_grade2
[量化新手 ] [已完结]请问DFT计算得到的HOMO,LUMO能级如何转换成真空能级 (5/4928) squizalb 2013-09-21 2013-09-24 12:25:58 by 卡开发发
[量化新手 ] [已完结]求几个分子的动力学直径 (0/351) 纪宁 2013-09-24 2013-09-24 09:48:31 by 纪宁
[Gaussian] [已完结]求一个linux gaussianview (1/292) lipengfei0 2013-09-23 2013-09-23 21:00:37 by yongma2008
[Gaussian] [已完结]不同体系比较结合能大小,能否说谁更稳定 (4/1168) 蠢蠢欲动 2013-09-22 2013-09-23 18:33:40 by 小蜗牛8728
[Gaussian] [已完结]gaussian view 打开优化结果时出现loading log file,电脑再无相应是什么原因? (2/422) xuemeng111 2013-09-23 2013-09-23 18:25:56 by 小蜗牛8728
[其他] [已完结]大环分子包结小分子,如何得到小分子在大分子空腔内转动时的自由能变化或能量变化? (2/455) 蠢蠢欲动 2013-09-22 2013-09-23 13:55:37 by wekow
[NBO/AIM] 【求助】分析NBO中out文件中的Natural Charge (1/1272) sangym 2011-03-28 2013-09-23 08:06:08 by 喻儿在线
[Gaussian] [已完结]团簇吸附氢分子的吸附能居然是正的?    ( 1 2 3 4 ) (36/2676) skywyy2011 2013-09-22 2013-09-22 21:36:13 by 卡开发发
[Gaussian] [已完结][求助]请教如何提高优化效率? (0/259) hlq3175 2013-09-22 2013-09-22 21:23:05 by hlq3175
[Gaussian] 【求助】Gaussian优化和频率计算结果出现虚频怎么办呢? (12/4562) freesea 2010-11-30 2013-09-22 19:26:44 by caoyangli7
[Gaussian] [已完结]EmpiricalDispersion=GD2 (2/860) jw227 2013-09-20 2013-09-22 14:26:28 by jw227
[Gaussian] [已完结]过渡态 (3/581) lmingshu 2013-09-13 2013-09-22 09:42:27 by jihua_nihao
[量化新手 ] [已完结]关于焓的问题 (3/923) 懒羊羊Q 2013-09-18 2013-09-20 10:19:53 by smthnb
[量化新手 ] [已完结]关于反应活性的一个问题 (4/521) zengjijun 2013-09-19 2013-09-20 09:33:27 by sobereva
[其他] [已完结]急求NAMD的测试文件 (3/609) jiangdafa 2013-02-27 2013-09-20 06:04:39 by 29050801
[其他] [已完结]求助一个很简单的数学问题 (7/1192) 寒雨人生 2013-09-18 2013-09-19 13:50:40 by 卡开发发
[Gaussian] [已完结]菜鸟求助 (6/671) xllifan 2013-09-17 2013-09-19 11:00:14 by yongma2008
[Gaussian] [已完结]Gaussian MP2计算单点能报错    ( 1 2 ) (10/1967) yang198892 2013-05-14 2013-09-18 19:55:44 by anmin0127
[Gaussian] [已完结]Gaussion 加水进行优化计算出错,求高手帮忙看看啊,感激不尽 (2/755) fight1man 2012-10-24 2013-09-18 16:59:49 by 29050801
[ChemOff ] [已完结]各种焦急啊,怎么用chem3D 建立坐标轴啊 (1/2191) fight1man 2012-08-16 2013-09-18 16:58:47 by 29050801
[Gaussian] [已完结]请问Gaussian计算frequency出现下面的问题,如何解决?    ( 1 2 ) (11/3323) 萱月琪琪 2012-11-22 2013-09-18 14:09:05 by 萱月琪琪
[其他] [已完结]Gauss 09优化一个56个原子的化合物的结构要多久啊 (6/1648) 580802 2013-09-17 2013-09-18 12:39:50 by yongma2008
[Turbomo ] [已完结]Turbomole如何做spin-flip (0/607) ysbglucky 2013-09-18 2013-09-18 11:38:12 by ysbglucky
[Gaussian] [讨论] sp2杂化与sp3杂化的电子布居问题 (2/768) forestwolf9291 2013-09-15 2013-09-17 21:21:42 by forestwolf9291
[Multiwfn] [已完结]用multiwfn显示电子密度时遇到的问题 (6/1151) calebby 2013-09-17 2013-09-17 20:47:11 by calebby
[Gaussian] [已完结]哪位有g98的例子? (7/1177) luomingjian 2011-05-29 2013-09-17 17:36:58 by lorlee
[Gaussian] [已完结]请教计算hyperconjugation计算的问题。 (3/641) 312080310 2013-09-13 2013-09-17 14:52:01 by forestwolf9291
[Gaussian] [已完结][关贴]怎么用CASSCF计算自旋轨道耦合能 (0/864) 左边_在左边 2013-09-17 2013-09-17 14:09:11 by 左边_在左边
[Gaussian] [已完结]求助:高斯09计算中,频率优化出现问题 (1/769) fubest 2013-09-17 2013-09-17 13:48:58 by Voland
[Gaussian] [已完结]【求助】请教用高斯09算溶剂化单点时,怎样得到溶剂中的Gibbs自由能? (9/4475) liweiyi123456 2011-06-30 2013-09-17 13:45:26 by yulin9988
[Gaussian] [已完结]求Gaussian09软件及serial number,请各位大神出手相助!!! (9/3302) ljc050512 2013-09-15 2013-09-17 12:10:35 by bb00729
[Multiwfn] [已完结]用Multiwfn做电子密度图时,怎么改变生成的图的方向 (2/637) 左边_在左边 2013-09-15 2013-09-17 10:33:07 by 左边_在左边
[Gaussian] 关于gaussian中压力的设置是哪里的 (0/289) traoxin 2013-09-16 2013-09-16 16:11:15 by traoxin
[Gaussian] [已完结]EPT算单点能,结果没出来能量 (8/1330) luckone2013 2013-09-04 2013-09-16 13:21:37 by luckone2013
[ADF/Dal ] [已完结][关贴]ADF与Dalton有实质性的差别? (0/545) 迷茫的小飞侠 2013-09-08 2013-09-16 11:09:37 by 迷茫的小飞侠
[其他] [已完结]求二苯甲基胺中C-N键能大小 (0/483) wyg_cumt 2013-09-12 2013-09-16 11:08:45 by wyg_cumt
[Gaussian] Consistency failure #1 in Separa. 的L301错误是怎么回事? (0/1307) dkstatsra 2013-09-13 2013-09-16 11:07:48 by dkstatsra
[Gaussian] [已完结]高斯中怎么样设置对称性进行优化 (2/1962) shasha87 2013-09-13 2013-09-15 20:09:16 by dreamyeye
[量化新手 ] [已完结]外行怎么学量化? (5/925) 雾里探物理 2013-09-13 2013-09-15 19:45:48 by dreamyeye
[其他] [已完结]席夫碱反应 (1/446) tanwanbaobao 2013-09-14 2013-09-14 22:26:00 by t13340033021
[Gaussian] [关贴]现在刚刚接触Gaussian,有没有什么好的入门书籍呢? (5/1429) 张100730227 2013-09-09 2013-09-14 10:23:04 by yjcmwgk
[量化新手 ] [已完结]文献中的一句话不是很懂 (8/1075) 白发魔女 2013-09-11 2013-09-12 22:10:03 by 白发魔女
[量化图形 ] [已完结]gsview 在linux下的应用    ( 1 2 ) (13/2159) 春华秋实2020 2013-09-06 2013-09-12 21:29:28 by 独唱团
[Gaussian] [已完结]求助哪位有TZVP基组,感谢 (1/789) 量化游击队 2013-09-12 2013-09-12 20:15:25 by yypcnbe
[Gaussian] 求高人指点关于前线分子轨道的问题 (0/271) 顺自然 2013-09-12 2013-09-12 19:45:36 by 顺自然
[Gaussian] [已完结]怎么用gview建如图包合过程 (4/826) wylzlp27 2013-09-11 2013-09-12 15:09:22 by wylzlp27
[Gaussian] [已完结]DFT方法与MP2方法的计算结果不同要怎么处理呢? (2/860) liangyh 2013-05-07 2013-09-12 12:01:11 by yongma2008
[Gaussian] [已完结]高斯中固定二面角作优化 (4/2897) tangjia16888 2013-09-11 2013-09-12 10:15:54 by bittersmile
[Gaussian] [已完结]高斯计算中固定部分角度作优化    ( 1 2 ) (10/3521) tangjia16888 2013-09-09 2013-09-12 09:36:45 by tangjia16888
[量化图形 ] 初始结构输入的问题 (1/544) jingetiema61 2013-09-11 2013-09-11 22:51:35 by bittersmile
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