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[热点] 27年申博自荐-能源/环境方向 挹泪的过客 2026-10-28 刚刚
[Gaussian] [已完结]激发态的homo和lumo    ( 1 2 ) (14/4805) Illusionist 2011-11-08 2013-10-08 12:56:19 by 喻儿在线
[Gaussian] [已完结]高斯计算 (0/3043) 李晓绒 2013-10-08 2013-10-08 10:09:25 by 李晓绒
[Gaussian] [已完结]溶剂效应输入文件 (9/1743) kxhanna 2013-09-28 2013-10-08 09:01:22 by kxhanna
[HyperCh ] [已完结]急求解电子云密度和静电势图在物理意义上的区别 (2/3198) force-79469 2013-10-07 2013-10-07 21:35:14 by force-79469
[Gaussian] [已完结]混合基组出错 (5/1759) mika 2013-09-01 2013-10-07 21:19:00 by lishijunzong
[版务] 提个建议 (1/307) Jasminer 2013-10-07 2013-10-07 19:46:35 by beefly
[Gaussian] [已完结]急求各位前辈帮忙看一下审稿意见 (5/1274) 0502114073 2011-11-28 2013-10-07 15:50:07 by liping888
[Gaussian] [已完结]如何利用高斯软件计算分子的HOMO,LUMO,S1,T1 (4/3190) 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? (1/440) 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? (5/1870) xjz_zjx 2010-06-02 2013-10-06 08:41:59 by lijiao_112
[其他] [已完结]HO2点群 (5/890) 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 (2/778) 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 (7/1518) 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 (6/2555) 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 (4/2442) 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) (5/951) 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 (3/2655) 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 (3/1493) hp713747 2013-09-29 2013-10-03 22:37:29 by fubest
[其他] [已完结]Fortran出现语法错误 (8/2101) 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 (8/2184) 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! (2/777) 172497385 2013-09-12 2013-10-03 13:32:00 by 弦断无人听
[Gaussian] [已完结]新人求助 (2/492) 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 (5/2263) 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 ) (13/1805) luckone2013 2013-09-26 2013-10-02 19:57:21 by luckone2013
[Gaussian] [已完结][关贴]计算求助 (1/459) 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 (7/3393) 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! (3/1105) 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 (2/842) huangry2006 2012-08-14 2013-10-01 03:30:36 by qchem
[Molpro/ ] [已完结]Molpro 优化问题 (1/1488) 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 (8/1557) 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% (1/755) 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 (1/1009) 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 (0/1237) 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? (1/1124) liweiyi123456 2013-09-28 2013-09-29 14:15:25 by 南飞探
[Gaussian] [已完结]DFT方法的研究 (0/1413) 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 (2/1469) 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 (0/279) linyan123 2013-09-29 2013-09-29 09:20:29 by linyan123
[其他] [已完结]谢谢!!! (0/307) lyfchem 2013-09-28 2013-09-28 21:27:40 by lyfchem
[Gaussian] [已完结]Gaussianview 就会自动闪灭 (6/830) maoyongzy 2013-09-24 2013-09-28 20:02:50 by maoyongzy
[Gaussian] [已完结]TD后的轨道分析 (0/334) 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 (0/1049) 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 (0/323) 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 (1/428) 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 (7/2039) luqing6879 2013-09-25 2013-09-27 18:09:16 by virtualzx
[Gaussian] [已完结]gaussian优化l103错误求助 (3/3711) 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 ) (16/3813) 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 ) (13/1645) 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? (3/732) 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 (4/1816) 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 (4/450) 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 (0/880) 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 (7/1123) 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 (5/1509) 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 (6/1251) 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 (9/2422) 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? (6/1975) 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? (7/1418) 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 (5/5339) 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 (0/386) 纪宁 2013-09-24 2013-09-24 09:48:31 by 纪宁
[Gaussian] [已完结]求一个linux gaussianview (1/324) 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 (4/1303) 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? (2/466) 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? (2/503) 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 (1/1352) 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 ) (36/3024) 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? (0/293) 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? (12/5087) freesea 2010-11-30 2013-09-22 19:26:44 by caoyangli7
[Gaussian] [已完结]EmpiricalDispersion=GD2 (2/909) jw227 2013-09-20 2013-09-22 14:26:28 by jw227
[Gaussian] [已完结]过渡态 (3/641) 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 (3/1065) 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 (4/639) 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 (3/696) 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 (7/1314) 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 (6/775) 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 ) (10/2163) 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 (2/845) 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 (1/2288) 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 ) (11/3691) 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 (6/1848) 580802 2013-09-17 2013-09-18 12:39:50 by yongma2008
[Turbomo ] [已完结]Turbomole如何做spin-flip (0/643) 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 (2/828) 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 (6/1270) calebby 2013-09-17 2013-09-17 20:47:11 by calebby
[Gaussian] [已完结]哪位有g98的例子? (7/1266) 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。 (3/711) 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 (0/886) 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 (1/810) 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? (9/4831) 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!!! (9/3525) 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 (2/695) 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 (0/310) 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 (8/1471) 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? (0/578) 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 (0/523) 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? (0/1379) 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 (2/2039) 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? (5/1094) 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 (1/499) 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? (5/1587) 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 (8/1169) 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 ) (13/2421) 春华秋实2020 2013-09-06 2013-09-12 21:29:28 by 独唱团
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