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[热点] 0856材料化工调剂 总分330 zhubinhao 2026-04-02 刚刚
[Gaussian] [已完结]请问如何用Gaussian计算燃烧基元反应C4H9OH+OH=Radicals+H2O的A, n 和Ea啊？ (0/428) guxiaolei0 2012-03-30 2012-03-30 12:26:47 by guxiaolei0
[其他] [已完结]vasp 运行错误 请教一下，这是什么错误啊 (0/781) xiehui0608 2012-03-30 2012-03-30 12:25:31 by xiehui0608
[Gaussian] gaussian Error termination via Lnk1e in /opt/gaussian/g09/l1002.exe (5/2393) chunchi77726 2012-03-27 2012-03-29 17:02:36 by chunchi77726
[其他] 中国科学院青岛生物能源与过程研究所模拟仿真团队“百人计划”兰峥岗研究员现公开招聘 (评阅+5) (1/816) 医无止境 2012-03-26 2012-03-29 15:53:23 by Joannaouc
[Gaussian] [已完结]guassian 优化结构出错求助 (2/1284) mangocpc 2012-03-29 2012-03-29 14:27:11 by mangocpc
[NBO/AIM] [已完结]如何计算配位化合物中σ-donation/π-back具体的数值啊？ (4/1907) rongfu1937 2011-10-31 2012-03-29 12:59:49 by rongfu1937
[量化新手 ] 【求助】高斯运行出错了。 (12/2079) rongfu1937 2010-12-22 2012-03-29 12:52:39 by sxchen
[其他] [已完结]含有激发态的反应路径计算的方法 (1/1153) cenwanglai 2012-03-29 2012-03-29 10:58:26 by gmy1990
[其他] [已完结]关于“密度泛函（DFT）”，帮忙翻译一段话！    ( 1 2 ) (13/2035) 19830827 2012-03-28 2012-03-29 10:22:13 by 19830827
[Gaussian] [已完结]基组问题，如何在gaussian09中实现7s4p2d1f基组 (0/255) lion0528 2012-03-28 2012-03-29 09:49:07 by lion0528
[Gaussian] [已完结][关贴]高斯算紫外误差很大，咋办？    ( 1 2 ) (14/2387) 604758762 2012-03-27 2012-03-29 08:10:37 by 604758762
[量化图形 ] [已完结][关贴]求multiwfn使用说明 (2/562) vikkihe 2012-03-28 2012-03-28 21:56:12 by vikkihe
[Gaussian] [已完结][关贴]关于IRC路径跟踪的问题 (6/1741) wyhzj1987 2012-03-25 2012-03-28 20:58:53 by xk6891
[Gaussian] [已完结]求问用cubegen生成Laplacian电荷密度图的语句 (2/361) LinaInverse 2012-03-27 2012-03-28 20:00:07 by LinaInverse
[Gaussian] [已完结]各位大侠，我可以优化结构，但只要一计算频率就出现下面的问题？ (4/1457) woxiangfei 2012-03-27 2012-03-28 18:39:38 by woxiangfei
[量化新手 ] [已完结]关于计算NLO相关体系选择的问题 (2/395) dengdeng14 2012-03-23 2012-03-28 18:35:43 by dengdeng14
[Gaussian] [已完结][关贴]G09用cam-b3lyp算极化率出错，拜求大侠指点 (7/1045) Aari123 2012-03-27 2012-03-28 17:48:33 by 伟明
[Molpro/ ] 大家帮我看一下这个组态的波函对称性？ (5/1163) ilxmc 2012-03-27 2012-03-28 17:18:29 by ilxmc
[其他] 【求助】MOPAC2007教程！！ (2/403) guodongfang 2011-04-01 2012-03-28 16:59:51 by zhou2009
[NBO/AIM] [已完结][关贴]根据什么来确定哪个键是σ键？哪个键是π键呢 (1/642) beipiao616 2012-03-28 2012-03-28 15:12:07 by 思雨G十年
[Gaussian] [已完结]gaussian计算 (4/2578) dengjiaoss 2012-03-26 2012-03-28 15:03:43 by damihu2011
[Gaussian] [已完结][关贴]新手小弟关于计算化学能问题~真心求教    ( 1 2 ) (12/1191) 119243775 2012-03-26 2012-03-28 13:18:38 by lishijunzong
[Gaussian] [已完结][关贴]反应物是一个中心分子与一个氢自由基，能量低于过渡态 (1/401) ghyyhl 2012-03-28 2012-03-28 12:04:42 by ldzh0531
[Gaussian] [已完结]gaussian 03 优化 硫醚 (7/1046) lxhlxh052c 2012-03-27 2012-03-28 11:58:19 by hustyh0801
[Gaussian] [已完结]gaussian算能量 (1/381) meizidoule 2012-03-27 2012-03-28 10:31:16 by 思雨G十年
[ChemOff ] [已完结]chem3D看不了molecular orbit (5/1550) undergoer 2012-03-04 2012-03-28 10:24:03 by 070241078
[Linux应 ] 【求助】求助torque使用问题 (12/1907) mengfc 2011-03-26 2012-03-28 07:06:50 by sureserver
[其他] [已完结]急求JTCC文章1-2篇，任意内容均可（想往此杂志投稿，想看看格式之类） (1/328) 温差 2012-03-27 2012-03-27 19:05:25 by sobereva
[Gaussian] Gaussian 输入出错！ (4/1083) 小虫迷 2012-03-27 2012-03-27 19:04:01 by 小虫迷
[其他] 【求助】求助关于各杂化密度泛函在计算上适用性 计算结果优劣分析 (8/2191) Neoo 2010-09-15 2012-03-27 17:39:53 by zjsgdqz
[Gaussian] [已完结]请教CPHF failed to converge in LinEq2.怎么解决？ (0/1452) Andsharia 2012-03-27 2012-03-27 16:29:22 by 赵红霞
[Gaussian] [已完结]如何确定反应中间体    ( 1 2 ) (15/3183) dx357 2011-05-05 2012-03-27 14:29:32 by lzhw36320
[Gaussian] [已完结]怎样用gaussview画nbo轨道图 (0/1461) vikkihe 2012-03-27 2012-03-27 11:23:05 by vikkihe
[NBO/AIM] [已完结]使用chemcraft时遇到的问题 (0/837) vikkihe 2012-03-27 2012-03-27 10:57:03 by vikkihe
[其他] [已完结]求Computational and Theoretical Chemistry上最新发表的文献 (0/254) liuy062 2012-03-27 2012-03-27 10:07:27 by liuy062
[其他] [已完结][关贴]关于溶剂化能的计算 (0/344) yuanbenfu 2012-03-27 2012-03-27 09:49:12 by yuanbenfu
[Gaussian] [已完结]DZP基组求助 (1/877) lqcata 2012-03-26 2012-03-27 09:36:21 by 求学之子
[Gaussian] [已完结]过渡态的寻找 (8/2249) dxjdmy 2012-03-25 2012-03-27 08:09:41 by 肖潇
[NBO/AIM] [已完结]共价，离子键，范德华力怎么判别 (3/2145) wynli 2012-03-22 2012-03-27 07:39:37 by 思雨G十年
[Gaussian] [已完结]高斯固体基组 (2/243) lei234 2012-03-26 2012-03-26 20:20:21 by ldzh0531
[Gaussian] [已完结]旋转势垒的计算 (5/1416) ldzh0531 2011-12-29 2012-03-26 18:39:34 by yan824
[NBO/AIM] [已完结]AIM分析的时候出现原子核的识别错误 在线等待 (0/206) knesy 2012-03-26 2012-03-26 17:53:57 by knesy
[Molpro/ ] [已完结]这是什么错误？ (3/1837) ilxmc 2012-03-25 2012-03-26 16:57:21 by lishengzhou
[量化新手 ] [已完结]求助，希望推荐一个合适的软件 (1/252) geminileonis 2012-03-26 2012-03-26 15:25:42 by lihb734
[Gaussian] [已完结]电子云分布图 (1/2781) aggie.chen 2012-03-26 2012-03-26 15:00:02 by leephy
[Gaussian] [已完结][关贴]请教一下，G3和CCSD(T)那种方法好 (5/936) fmqlove 2012-03-25 2012-03-26 12:35:58 by fmqlove
[Gaussian] 【求助】GAUSSIAN出错 (3/960) qijihaiyu 2010-10-11 2012-03-26 12:03:45 by leephy
[Gaussian] [已完结]BSSE矫正问题 (2/698) herarysara 2012-03-25 2012-03-26 08:27:27 by herarysara
[ChemOff ] [已完结]如何在chem3D中构建二聚体分子 (2/822) lplunanjing 2011-10-19 2012-03-26 05:29:46 by lplunanjing
[NBO/AIM] [已完结][关贴]AIM分析键鞍点的时候，分析键鞍点的时候就是少一个键鞍点 (1/675) knesy 2012-03-25 2012-03-25 21:00:00 by knesy
[Gaussian] dipole moment derivative 怎麼計算 (1/803) chunchi77726 2011-07-13 2012-03-25 20:32:33 by rhxx
[Gaussian] [已完结]UV-vis excitation energy (3/1521) dgcrcat 2012-03-25 2012-03-25 14:06:17 by gmy1990
[Gaussian] [已完结]TD ADD=10 吸收光谱加态计算 (1/284) 醒目苹果倪1707 2012-03-24 2012-03-25 10:12:19 by 070241078
[Gaussian] [已完结]IRC问题 (6/774) dxjdmy 2012-03-17 2012-03-25 09:37:10 by dxjdmy
[Gaussian] [已完结]G09中计算AIM计算过渡金属原子和氢原子间作用的问题 (7/2560) pleasant1789 2011-12-16 2012-03-25 09:22:37 by knesy
[Molpro/ ] [已完结]molpro的spin-orbital coupling的输出中是怎么区分 omega 0+和 0- (5/2465) jdlirui 2012-03-24 2012-03-25 09:08:57 by lee-town
[Gaussian] 【经验】新手入g03w/g09w一句话经验-2011.11.1 (评阅+1) (9/1221) 星云4 2011-01-11 2012-03-25 07:30:35 by kaoyangentle
[Gaussian] [已完结]急！！！做溶剂效应一直出错，为什么？哪里错了，不懂啊？？？ (1/442) meizidoule 2012-03-24 2012-03-24 23:56:44 by scottfreedom
[Gaussian] [已完结]Gaussian进行燃料电池的电极材料模拟 (0/309) 2311248tfw 2012-03-23 2012-03-24 19:33:04 by 2311248tfw
[Gaussian] 由晶体的CIF文件，我想用高斯做优化，大家能说说怎么做高斯的输入文件吗？ (3/2459) yhaih52 2012-03-22 2012-03-24 17:01:23 by 老大3038
[NBO/AIM] [已完结]分基组算nbo输入文件错误 (3/1051) feiyumeng 2011-11-12 2012-03-24 13:33:06 by feiyumeng
[NBO/AIM] [已完结]AIM可以分析过金属元素吗？（先30个BB，问题解决，还会追加的）谢谢 (6/1662) 汩汩小怪 2011-07-04 2012-03-24 12:06:52 by knesy
[Gaussian] [已完结]求教这两种方法算出的T1态结构有什么区别 (5/1194) 雨晨田木 2012-03-19 2012-03-24 11:04:46 by 醒目苹果倪1707
[Gaussian] [已完结][关贴]闭壳层体系激发态的计算与实验吸收波长的对比 (1/388) wjwang123 2012-03-23 2012-03-24 10:59:41 by 醒目苹果倪1707
[其他] [已完结]分子连接性指数求助 (2/558) ww1987 2012-03-20 2012-03-23 18:54:43 by ww1987
[量化新手 ] [已完结]NH4Cl结构优化 (6/1997) vigaryang 2012-03-21 2012-03-23 15:49:02 by Joannaouc
[Molpro/ ] [已完结][关贴]level程序求助！ (0/603) chj787 2012-03-23 2012-03-23 15:36:10 by chj787
[Gaussian] [已完结]No file to extend for IUnit= 1 -- out of disk space. (1/444) woxiangfei 2012-03-23 2012-03-23 13:30:48 by woxiangfei
[Gaussian] 【讨论】菜鸟提问：量化计算和分子模拟的关系    ( 1 2 ) (11/2418) sunzhiguo 2010-05-17 2012-03-23 00:30:27 by agent99
[Gaussian] [已完结]linux 下gaussian计算出错，求高手们指点下 (1/697) mangocpc 2012-03-22 2012-03-22 22:33:14 by bay__gulf
[其他] [已完结]求教 图中的pesudo-axial是什么意思？ (1/1333) ludeng8710 2012-03-21 2012-03-22 18:51:31 by viger87
[Gaussian] [已完结]GaussView 4.1.2里怎么看不到结果啊，像振动、拉曼光谱之类的？ (0/497) s585 2012-03-22 2012-03-22 18:40:20 by s585
[Gaussian] [已完结][关贴]过渡态能量反而比两个反应物的能量加和还要低？求教！ (6/1291) ludeng8710 2012-03-21 2012-03-22 18:36:27 by viger87
[Gaussian] [已完结]请教分子中negative charge的计算 (3/1073) 唯以不永伤 2012-03-21 2012-03-22 18:34:49 by xuhu_11
[Gaussian] [已完结][关贴]求助，帮忙计算一下 (评阅+10) (4/1257) phoeby_ice 2012-03-15 2012-03-22 17:18:56 by phoeby_ice
[Gaussian] 【求助】关于氧化还原电势和电子亲和势的计算 (2/1242) qwerasdf2783 2011-01-08 2012-03-22 16:59:56 by nedved33
[Gaussian] 【求助】IRC出错 Convergence failure -- run terminated. (32/5141) renxingye 2010-12-29 2012-03-22 16:58:02 by nedved33
[ADF/Dal ] [已完结]ADF的NMR计算 (0/296) cindylove 2012-03-22 2012-03-22 16:53:53 by cindylove
[Linux应 ] [已完结][关贴]rsh无密码节点间互访    ( 1 2 ) (19/2533) xk6891 2012-03-13 2012-03-22 16:49:35 by xk6891
[Gaussian] [已完结]cerius2 (3/470) wazhutao 2012-03-22 2012-03-22 13:12:02 by yjcmwgk
[其他] [已完结]求助：尿嘧啶气相以及水溶剂下的吸收和发射光谱图 (0/236) CMLY 2012-03-22 2012-03-22 11:50:29 by CMLY
[其他] [已完结]M05-2X, 吸收光谱 (2/396) liuy062 2012-03-21 2012-03-22 07:46:07 by yumu0411
[量化图形 ] [已完结]如何购买chemcraft软件 (1/719) tandz 2012-03-21 2012-03-21 10:27:17 by lihb734
[Gaussian] [已完结][关贴]急求！！Gaussian 03 windows版 下载 (3/1571) shaoheng86 2012-03-21 2012-03-21 09:36:56 by 070241078
[Gaussian] [已完结][关贴]哪位大虾再提供下Gaussian 09 B01或更高版本的下载嘛 (0/347) qchem 2012-03-21 2012-03-21 09:18:53 by qchem
[量化图形 ] Xcrysden source code, Mac OS 安装 (0/2347) qphll 2012-03-21 2012-03-21 08:08:45 by qphll
[Gaussian] 【讨论】各种泛函计算反应势垒，是否可以不考虑泛函对基态反应物分子几何优化的准确性    ( 1 2 ) (13/1917) 奔鲨 2010-10-31 2012-03-21 07:26:33 by ludeng8710
[Gaussian] [已完结][求助]高斯计算结束后弹出这个对话框是什么意思？？我是优化完苯酚时弹出的对话框。。 (0/427) gengdajiang 2012-03-20 2012-03-20 22:22:26 by gengdajiang
[Gaussian] [已完结]Oniom能量计算求教 (0/582) liuliuji 2012-03-20 2012-03-20 22:18:51 by liuliuji
[已完结]求助个量子力学的关于c-j系数的题 (0/281) xiaoxiaoyu886 2012-03-13 2012-03-20 22:18:35 by xiaoxiaoyu886
[Gaussian] No space left on device 怎么回事？ (1/400) 小虫迷 2012-03-20 2012-03-20 22:10:11 by hakuna
[量化新手 ] [已完结]量子化学计算 (3/640) chinasd.sl 2012-03-20 2012-03-20 17:10:27 by 070241078
[Gaussian] [已完结]TD方法对多重度的限定只适合闭壳层，开壳层的怎么做呢 (2/524) wjwang123 2012-03-19 2012-03-20 16:37:04 by tudoudigua
[Gaussian] 怎么解决以下gaussian使用过程中出现的问题 (2/445) xhuama 2012-03-19 2012-03-20 14:48:27 by aimonkey
[Gaussian] [已完结]【求助】gaussian用PBC计算激发态 (0/361) mengsk 2012-03-11 2012-03-20 14:36:54 by mengsk
[Gaussian] [已完结]MP2能不能算Raman? (0/201) wangmanno1 2012-03-14 2012-03-20 14:35:24 by wangmanno1
[Gaussian] [已完结][求助]如何在guassian03中引入Lennad-Jones parameters? (0/225) hlq3175 2012-03-14 2012-03-20 14:34:27 by hlq3175
[NBO/AIM] [已完结]NBO计算时轨道电荷问题请教 (0/677) maoyt77 2012-03-11 2012-03-20 14:33:27 by maoyt77
[量化新手 ] [关贴]计算分子间相互作用力 (4/1465) 椰风挡不住 2012-03-19 2012-03-20 14:18:35 by 椰风挡不住
[量化新手 ] 要开个关于计算化学的讲座，求建议、求素材 (2/371) Jasminer 2012-03-19 2012-03-20 13:25:47 by 马永涛的虫
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