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[热点] 一志愿山东大学药学学硕求调剂 开开心心没烦恼 2026-03-30 刚刚
[Gaussian] [已完结]单点能中断 (0/199) wangsihang 2013-04-01 2013-04-02 14:29:46 by wangsihang
[量化图形 ] [已完结][关贴]如何用molden建表面 (0/342) xuelian172 2013-04-01 2013-04-02 14:28:50 by xuelian172
[Multiwfn] [已完结]能否用multiwfn计算重叠布居电荷 (2/860) klaus1987 2013-04-01 2013-04-02 09:27:01 by klaus1987
[Gaussian] [已完结]怎么用高斯计算离子催化作用啊 (2/461) jarry@zyy 2013-04-01 2013-04-02 08:50:43 by jarry@zyy
[Gaussian] [已完结]BSSE校正中 片段2的变化如何改写 (8/2114) daniel009 2011-12-18 2013-04-02 08:00:33 by lingdiao
[其他] 大家头衔都变了，&#*$(@)_$(@&!^    ( 1 2 3 4 ) (38/1764) hairan 2013-04-01 2013-04-01 23:22:19 by leonard187
[量化新手 ] [已完结]关于BMC-CCSD方法公式中的解读 (0/503) hp713747 2013-04-01 2013-04-01 22:34:11 by hp713747
[Gaussian] [已完结]激发态错误 (1/395) yuzhihe 2013-04-01 2013-04-01 21:02:24 by stalart
[Gaussian] [已完结]gaussian基组问题 (9/1411) sjc947440689 2013-03-31 2013-04-01 20:15:36 by sjc947440689
[其他] Graphene-time 2 (1/292) tsb1980 2013-04-01 2013-04-01 16:19:16 by tsb1980
[Gaussian] [已完结]高斯输入文件中b97-d (0/452) 0419xuhao 2013-04-01 2013-04-01 15:19:16 by 0419xuhao
[Gaussian] [已完结]【求助】高斯09中B97D和wB97XD有什么区别？ (1/1887) zky322003 2013-04-01 2013-04-01 13:48:32 by stalart
[Gaussian] [已完结]急求g98unix版本 (8/771) 望天定远 2011-05-24 2013-04-01 12:51:30 by jchenah
[Gamess/ ] 出错啦！！ (7/824) sujialing 2013-03-22 2013-04-01 08:43:47 by sujialing
[Gaussian] 将chk文件转换成fchk文件 在加enonly 关键字的情况下还是怎么得不到超极化率 (9/983) 弹孔 2013-03-29 2013-04-01 00:36:47 by 弹孔
[其他] 分享：Molecular Quantum Mechanics 清晰可取词原始的pdf版本    ( 1 2 3 ) (评阅+6) (27/4201) lihb734 2011-04-18 2013-03-31 20:53:41 by zhangfq7112
[Molpro/ ] [已完结]激子耦合 (2/2330) maizui2003 2013-03-26 2013-03-31 18:27:06 by maizui2003
[Gaussian] 高斯版权问题 (2/1336) 111222000 2013-03-30 2013-03-31 15:44:14 by cfmzxf84
[Gaussian] [已完结][关贴]如何计算团簇VDE以便与光电子能谱实验的VDE对比 (9/1824) 伟明 2013-03-22 2013-03-31 14:28:37 by 伟明
[Gaussian] [已完结]如何得到指定原子上的电荷密度差 (7/2144) nnipp 2013-03-29 2013-03-31 13:12:23 by nnipp
[Gaussian] 【求助】gauss 不正常结束 (6/2264) husnjls 2010-10-22 2013-03-31 12:46:16 by 139564@chen
[Gaussian] [已完结]FeO+ 的第一激发态的分子光谱 (4/716) dudulove 2013-03-02 2013-03-31 12:31:36 by dudulove
[HyperCh ] [已完结]请教hyperchem调用gaussview和Spartan格式问题 (1/927) tongling921 2012-03-06 2013-03-31 06:51:37 by sjc947440689
[其他] [已完结]预算3万，大家帮忙推荐下什么样的配置比较适合量化计算？ (1/371) alix 2013-03-29 2013-03-30 19:12:40 by scx235
[Gaussian] 老板说G09做UV-vis模拟直接依据气态优化构型计算？、、？？ (7/1146) lgc020305 2013-03-26 2013-03-30 17:55:18 by coolrainbow
[Turbomo ] [已完结]请问ORCA2.9安装之后运行有如下错误怎么解决 (1/609) wanghanlu 2013-03-29 2013-03-30 17:51:51 by wanghanlu
[Gaussian] [已完结]scan同时能否进行布局分析 (4/671) kent1022 2013-03-28 2013-03-30 16:38:59 by kent1022
[NBO/AIM] [已完结]NBO中极化数据怎么读 (2/408) wynli 2013-03-28 2013-03-30 16:37:15 by wynli
[Gaussian] [已完结]scan出错 (4/478) 119243775 2013-03-29 2013-03-30 16:24:43 by 119243775
[Molpro/ ] [已完结]state 1,1 等表示什么意思 (3/925) lihao_1990 2013-03-13 2013-03-30 16:22:07 by ggdh
[Multiwfn] Sobereva：使用Multiwfn做电子密度、ELF、静电势、密度差等函数的盆分析 (2/1893) zhou2009 2013-03-27 2013-03-30 08:33:38 by klaus1987
[Gaussian] [已完结]分子振动频率大小能说明什么 (1/2662) 晨曦2009127 2013-03-29 2013-03-29 21:24:11 by 铁甲威虫
[Gaussian] [已完结]含锡化合物的计算基组选择 (3/849) gaffer 2013-03-27 2013-03-29 20:45:21 by sculhf
[Gaussian] [已完结]循环 (1/278) 求知燕子 2013-03-29 2013-03-29 17:08:33 by zhaogaiyun
[其他] [已完结]“acceptor nucleophile”是什么意思 (0/289) lmyiop 2013-03-28 2013-03-29 16:30:37 by lmyiop
[Gaussian] [已完结]BOMD波动值大的原因 (0/254) 晨曦2009127 2013-03-29 2013-03-29 16:29:33 by 晨曦2009127
[Gamess/ ] [已完结][关贴]gamess势能面扫描 (0/312) jiephoebe 2013-03-29 2013-03-29 16:24:17 by jiephoebe
[文章故事] 自旋值为1.75是什么情况    ( 1 2 ) (10/1862) 雪狼乖乖 2013-03-22 2013-03-29 14:26:31 by wangf44
[Gaussian] [已完结]gaussian中NBO计算出现的问题    ( 1 2 ) (10/1929) 萱月琪琪 2013-03-29 2013-03-29 11:14:57 by 萱月琪琪
[Gaussian] [已完结]先固键长进行构象优化再找过渡态的问题 (4/1116) luyang_982 2013-03-25 2013-03-29 10:38:56 by jarry@zyy
[Gaussian] [已完结]关于高斯计算的td文件的chk文件无法打开的问题，求助啊~~ (2/1054) 小樊子 2013-03-26 2013-03-29 10:06:25 by 小樊子
[Gaussian] [已完结]用TDDFT优化激发态 l914 错误，怎么解决啊？ (6/1787) vallen 2011-06-21 2013-03-29 07:55:50 by 312080310
[Gamess/ ] GAMESS-------2012.5.1-------- new version (10/1455) 寒雨人生 2012-06-01 2013-03-29 07:12:42 by CMLY
[Gaussian] [已完结]求书《Exploring Chenmistry with Electronic Structure Methods》 (5/1092) fhqwfn123 2011-04-20 2013-03-29 06:29:26 by wei_99
[Gaussian] [已完结]高斯09荧光计算 (5/1479) 461018249 2011-07-11 2013-03-28 21:13:37 by zhangmt
[Multiwfn] [已完结]MultiWfn做拓扑分析找的CP点的次序问题 (2/490) yanrding 2013-03-28 2013-03-28 17:05:15 by sobereva
[Gaussian] 【求助】请教Gaussian软件能否计算稀土元素的荧光 (评阅+1) (5/1672) xdj 2011-04-14 2013-03-28 16:30:16 by maizui2003
[Gaussian] [已完结]新手—高斯仿真红外光谱    ( 1 2 3 4 ) (31/4416) 飞天熊 2013-03-05 2013-03-28 15:45:46 by 飞天熊
[Gaussian] [已完结]高斯计算出错 (6/865) zjx187 2013-03-25 2013-03-28 14:38:07 by stalart
[Gaussian] [已完结]德国马普学会 (0/299) wangsihang 2013-03-28 2013-03-28 11:39:41 by wangsihang
[Gaussian] [已完结]高斯里查看优化后，原子间距离查看 (4/3007) 柳誉 2013-03-27 2013-03-28 07:57:28 by yuyin2008
[HyperCh ] [已完结]hyperchem中的orbital不可用，怎么解决 (0/574) 代号X 2013-03-27 2013-03-27 12:35:37 by 代号X
[Gaussian] 大家做NBO分析都用其中的什么内容呢？总觉得自己分析不够透彻... (21/5119) 亍寞 2011-06-22 2013-03-27 11:32:36 by marson
[Gaussian] [已完结]室温反应的能垒大小 (7/1710) crystalzjy 2013-03-22 2013-03-27 11:10:10 by weiyin1977
[其他] 国内外做MOF材料气体吸附的模拟计算的大牛有哪些？？？ (24/4760) wangweike 2013-03-15 2013-03-27 11:04:09 by wangweike
[Gaussian] [已完结][关贴]同位素加PCM的输入文件 (1/294) qtx0521 2013-03-27 2013-03-27 10:14:11 by qtx0521
[Gaussian] [已完结]如何从高斯中得到价态。 (7/1842) cr147369 2012-09-25 2013-03-27 07:22:31 by marson
[Gaussian] 高斯计算红外光谱 (1/1963) qtx0521 2013-03-26 2013-03-26 19:38:21 by yanrding
[Gaussian] [已完结]审稿人让做计算比较合理性，如何弄    ( 1 2 ) (10/942) zhaoyxcas 2013-03-25 2013-03-26 19:16:32 by zhaoyxcas
[量化新手 ] [已完结]求助：请帮忙计算一下泛影酸的HOMO和LUMO (1/286) gps_07 2013-03-26 2013-03-26 18:29:27 by gps_07
[Multiwfn] [已完结]绘制“轨道的电子密度差图”，求sobereva专家指导 (2/1002) klaus1987 2013-03-26 2013-03-26 15:47:10 by klaus1987
[其他] [已完结]两次淬火对组织有哪些影响 (1/1605) 刘宏武 2013-03-26 2013-03-26 15:43:18 by dxj890
[Gaussian] [已完结]zero point corrected dissociation 应该怎么计算 (8/1066) mengfc 2013-03-25 2013-03-26 14:11:24 by mengfc
[Turbomo ] [已完结]用CASSCF方法计算双核铜配合物的磁耦合常数输入文件 (1/742) lsc84 2013-03-26 2013-03-26 13:46:17 by lsc84
[Gaussian] [已完结]求DFT有关的研究方向 (5/804) haifengshi 2013-03-25 2013-03-26 11:03:10 by duqian1983
[Gaussian] [已完结]求助相关文献 (0/187) ivylxjlove 2013-03-26 2013-03-26 10:03:09 by ivylxjlove
[个人文集] 【sobereva个人文集】自写Link生成Gaussian的IRC任务中每个点的波函数文件 (10/3616) sobereva 2011-04-25 2013-03-26 05:31:59 by ysh
[量化图形 ] [已完结]PASW 多元线性回归 (0/746) 710925627 2013-03-25 2013-03-25 23:47:49 by 710925627
[量化新手 ] [已完结]关于搜索过渡态！ (8/1219) 懒羊羊Q 2013-03-23 2013-03-25 21:27:14 by 懒羊羊Q
[Gaussian] [已完结]log文件可以看surface吗？ 菜鸟求教。 (4/1037) tianxiawei 2013-03-22 2013-03-25 20:13:23 by gyli
[其他] 【讨论】如何让0摄氏度以下的水不结冰？    ( 1 2 3 ) (评阅+5) (22/2849) zhangzhibo5898 2010-06-28 2013-03-25 19:21:05 by q1635068839
[Gaussian] Normal termination of Gaussian 却不收敛 (4/998) 026li 2013-02-01 2013-03-25 17:56:46 by COMMON小小
[Gaussian] [已完结]求一种有机材料 (0/198) 飞天熊 2013-03-25 2013-03-25 16:17:13 by 飞天熊
[Gaussian] [已完结]Gaussian计算单点能 (0/1498) wangsihang 2013-03-25 2013-03-25 14:33:45 by wangsihang
[Gaussian] [已完结]求助晶体结构 (0/268) sangym 2013-03-25 2013-03-25 14:31:51 by sangym
[Gaussian] [已完结]能不能找到过渡态？ (4/712) luyang_982 2013-03-23 2013-03-25 12:40:28 by luyang_982
[Gaussian] [已完结]电子态改变 (3/368) 轩辕重出江湖 2013-03-20 2013-03-25 09:48:59 by 轩辕重出江湖
[Gaussian] [已完结]如何让高斯在优化结构时保持其中某个单键不变 (7/2197) yegui808095 2013-02-26 2013-03-25 08:11:58 by ter20
[Gaussian] [已完结]用高斯在加电压的情况下对体系进行优化，并冻结某个键长不变，关键字应该如何写 (4/1370) yegui808095 2013-03-23 2013-03-24 22:00:56 by stalart
[Gaussian] [已完结]几个高斯的基础问题！！！ (3/1218) 黄金比例 2013-03-23 2013-03-24 21:02:08 by sxm2012
[Gaussian] [已完结]求解决 Error termination in NtrErr: (5/1564) 767550995 2013-03-20 2013-03-24 18:28:24 by sxm2012
[Gaussian] [已完结]高斯计算中碰到一个模型问题 (4/1102) zlbabomb 2013-03-19 2013-03-24 17:03:57 by marson
[Gaussian] [已完结]高斯输入文件 (2/706) lynyan 2013-03-20 2013-03-24 09:51:45 by Dsnow1016
[Gaussian] [已完结]Gaussian 运行错误 (4/1315) WN-farseer 2013-01-08 2013-03-23 20:38:27 by wxb711320
[Gaussian] [已完结]自旋多重度 (8/1435) B612 2013-01-10 2013-03-23 20:36:34 by wxb711320
[Gaussian] Error termination via Lnk1e in d:\g09\l103.exe (9/3735) zhufayan 2011-08-11 2013-03-23 20:11:08 by 舒克sk
[量化新手 ] [已完结]DND与DNP的区别 (1/2580) 懒羊羊Q 2013-03-22 2013-03-23 18:54:19 by klaus1987
[量化新手 ] [已完结]Dmol (0/209) 艾因死探 2013-03-23 2013-03-23 12:35:32 by 艾因死探
[Gaussian] [已完结]红外与拉曼光谱 (5/860) celine蔡 2013-03-16 2013-03-23 11:12:41 by richyardzi
[Gaussian] [已完结]请问几何优化是不是包括scf优化呀，两者区别是什么呀？ (1/898) 兔子lizzy 2013-03-23 2013-03-23 11:03:07 by xyz7819227
[Gaussian] [已完结]写论文 (1/426) 醉天使123 2013-03-23 2013-03-23 11:01:05 by xyz7819227
[Gaussian] 【求助】请问怎样读取前一个文件的Checkpoint文件？ (6/1512) shenailin 2011-03-29 2013-03-23 10:17:05 by sxm2012
[Gaussian] [已完结]高斯输出文件 (8/1482) LynSong 2013-03-20 2013-03-23 08:54:46 by zwbwldzjy
[Gaussian] 【讨论】高斯模拟晶体的吸收光谱 (4/1178) 若只如初见 2011-04-13 2013-03-23 08:23:59 by tsglss
[其他] 结构化学中的h/2π是不是相当于动量? (1/2332) xuemeng111 2013-03-20 2013-03-22 22:08:02 by liqx
[Gaussian] [已完结]使用B3LYP/cc-pv(T+d)z 基组的输入语法 (0/586) 雨· 2013-03-22 2013-03-22 21:41:49 by 雨·
[Gaussian] [已完结]想计算分子轨道 帮忙看看怎么过不去呢 问题出在哪呢？ (0/189) bjjqmh 2013-03-22 2013-03-22 21:05:25 by bjjqmh
[Gaussian] [已完结]Gaussian 输出文件中的vibrational代表什么 (1/424) 549536348 2012-05-03 2013-03-22 19:10:40 by celine蔡
[Gaussian] [已完结]求gaussian计算超极化率的关键字集合 (1/632) xxjiang 2012-08-17 2013-03-22 19:09:10 by celine蔡
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