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[热点] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-04 刚刚
[量化新手 ] 【求助】哪位能帮忙算一下或者告诉我用哪个软件能算呢?谢谢 (1/484) dyongq 2010-11-15 2010-11-15 11:43:10 by boylc789
[NBO/AIM] 【求助】有关nbo输出结果的问题 (2/450) liuzhengjun0427 2010-11-14 2010-11-15 09:07:04 by liuzhengjun0427
[Gaussian] 【求助】关于NO2 (3/729) hexinchem 2010-11-05 2010-11-14 20:03:00 by yangxinyeah
[Gaussian] 【求助】GV看输出文件 (6/1410) 250260882 2010-10-26 2010-11-13 23:56:06 by hliu
[Gaussian] 【分享】基组库分享 (3/811) lingznpmg 2010-11-06 2010-11-13 10:35:11 by honeypeng
[Gaussian] 【求助】关于自旋多重度(基态vs激发态)的一些疑问 (9/3332) solarman 2010-10-27 2010-11-13 10:12:18 by solarman
[Gaussian] 【求助】分析分子间氢键,可以通过两种方法? (6/1623) x7511413 2010-11-11 2010-11-13 05:21:01 by zpppanda111
[Gaussian] 【求助】运行高斯03or09的塔式服务器硬盘怎么配置合适呢! (5/2012) loovfnd 2010-11-12 2010-11-12 23:58:12 by sobereva
[Molpro/ ] 【求助】molpro里ccsd(t)出现的问题 (4/981) xiaosui1982 2010-11-02 2010-11-12 23:38:20 by mscic
[Gaussian] 【求助】Gaussian SCRF 优化求助 (7/2498) z5476t4508 2010-11-12 2010-11-12 22:57:11 by ykwang
[Gaussian] 【求助】Gaussian计算中怎样建MOF模型 (4/2370) sunzhiguo 2010-11-12 2010-11-12 19:09:47 by sunzhiguo
[其他] 【求助】如何利用软件,数值求解“一维无限深方势井”问题。 (7/2294) fangyongxinxi 2010-10-16 2010-11-12 17:34:44 by coolrainbow
[Gaussian] 【求助】请问能画部分分子轨道图吗? (4/1286) yangxinyeah 2010-11-11 2010-11-12 17:00:07 by yangxinyeah
[ChemOff ] 【求助】如何更改Chem3D的背景色 (3/4393) vsl74 2010-11-12 2010-11-12 16:56:28 by vsl74
[Gaussian] 【求助】使用Lanl2DZ基组算Tb电荷 (4/1310) huanghl2010 2010-11-12 2010-11-12 16:50:49 by huanghl2010
[Gaussian] 【求助】Gaussian 03中怎么计算磁矩 (2/703) lixf 2010-11-03 2010-11-12 16:04:10 by lixf
[量化新手 ] 【求助】如何计算两个成键原子的电荷差值?如何处理正负号? (1/1000) Hansongtao 2010-11-12 2010-11-12 11:02:09 by zhou2009
[Turbomo ] 【求助】TDDFT吸收谱中如何自由选择能量(波长)范围? (7/1920) solarman 2010-10-02 2010-11-12 10:21:11 by solarman
[Gaussian] 【求助】高手可否进来指点下G09中的B97D和wB97XD? (0/1211) xiaowandouer 2010-11-12 2010-11-12 10:17:53 by xiaowandouer
[Gaussian] 【求助】能量振荡 (5/1026) kathy2008 2010-11-09 2010-11-12 09:51:51 by kathy2008
[Gaussian] 【求助】请教大家一个优化时候对称性的问题 (4/759) qzhaosdu 2010-11-11 2010-11-12 09:11:21 by manson1998
[量化新手 ] 【求助】gaussion入门练习那本书比较好啊? (7/1504) rongfu1937 2010-11-07 2010-11-12 09:02:22 by rongfu1937
【求助】如何用高斯计算晶体的Raman 谱图 40金币 (4/1137) candyji 2010-11-01 2010-11-12 09:02:12 by candyji
[量化新手 ] 【求助】有没有讨论共轭程度的理论研究论文? (2/426) tephoon78 2010-11-11 2010-11-12 08:43:30 by tephoon78
[Gamess/ ] 【求助】无机晶体(晶胞)的计算问题 (0/376) suntao1982 2010-11-11 2010-11-11 21:58:32 by suntao1982
[量化新手 ] 【求助】有谁能帮我算算 (2/546) liuxs001 2010-11-07 2010-11-11 18:05:06 by bird37
[Gaussian] 【求助】不惜血本,重金求助 (2/418) zyr3365754 2010-11-11 2010-11-11 16:50:06 by lihb734
[Gaussian] 【求助】用gaussion编写Hg+HCl→TS→HgCl+H时 怎么知道是否有中间体 (5/881) a-b-c 2010-11-07 2010-11-11 15:29:47 by boylc789
[Gaussian] 【求助】用gaussion对pb与hcl的反应: (3/641) a-b-c 2010-11-07 2010-11-11 15:27:55 by boylc789
[Gaussian] 【求助】Pb+HCl→M→TS→pbCl+H (1/468) a-b-c 2010-11-07 2010-11-11 15:26:31 by boylc789
[Gaussian] 【求助】SCF(自洽场理论)是怎么回事 (3/2172) sunzhiguo 2010-11-07 2010-11-11 15:24:01 by boylc789
[Gaussian] 【求助】[求助】oniom输入报错 (2/1047) spring965 2010-11-07 2010-11-11 15:21:55 by boylc789
[其他] 【讨论】学量化今年毕业的硕博们,咱们工作怎么办啊? (9/1152) qzhaosdu 2010-11-07 2010-11-11 15:21:05 by boylc789
[Gaussian] 【求助】向大家请教个问题:像我这样说一个推理过程,是否足够有说服力? (6/1462) yjcmwgk 2010-11-08 2010-11-11 15:18:40 by boylc789
[Gaussian] 【求助】谁能说一下<<应用量子化学讲座>>里面的动画是如何做的,非常有兴    ( 1 2 ) (12/1166) tangbaowei 2010-11-08 2010-11-11 15:13:59 by boylc789
[Gaussian] 【求助】大家都用高斯算什么体系??? (2/1514) zhangtianyun 2010-11-08 2010-11-11 15:07:52 by boylc789
[Gaussian] 【求助】求 Gaussion 09 W 软件,100 金币送上!    ( 1 2 ) (10/1767) linzhongaiguo 2010-11-08 2010-11-11 15:06:06 by boylc789
[Gaussian] 【求助】关于Gaussian Gx系列计算中 B原子问题请教 (3/1471) hexinchem 2010-10-20 2010-11-11 14:39:38 by angel9280
[Gaussian] 【求助】好心人帮忙告诉俺,亲氧性怎么计算的啊 (3/1869) wcszbd2008 2010-10-30 2010-11-11 14:36:45 by angel9280
[量化新手 ] 【求助】从哪些方面可以判断出自己设计的反应机理是可行的呢?谢谢 (6/805) efeyer 2010-11-01 2010-11-11 14:30:27 by angel9280
[Gaussian] 【求助】求助 (金币≥10)(3/18) 200844281 2010-11-10 2010-11-11 14:28:00 by boylc789
[Gamess/ ] 【调查】games一家 (1/454) hakuna 2010-11-11 2010-11-11 14:24:08 by boylc789
[Gaussian] 【求助】过渡态优化中遇到的问题 (2/642) feiyang1210 2010-11-11 2010-11-11 14:22:38 by boylc789
[Gaussian] 【求助】在吸收跃迁中S0是对应HOMO吗? (5/1046) huixia2010 2010-11-10 2010-11-11 10:53:38 by huixia2010
[Gaussian] [专家] 【求助】再为一个B97D/tzvp优化的问题 (9/1860) jiewei 2010-08-12 2010-11-11 10:41:31 by jiewei
[Gaussian] 【求助】三重态与激发单态的末态的区别? (9/2286) kekemi_1127 2010-11-05 2010-11-11 09:15:22 by ykwang
[其他] 【分享】推荐Nature chem上一篇理论化学的review (评阅+2) (1/578) tiechong 2010-11-11 2010-11-11 08:25:55 by 朝阳王
[量化新手 ] 【求助】结合能 (3/1180) lyy880530 2010-10-27 2010-11-10 17:03:28 by wenxianliu
[其他] 【求助】SIESTA 并行编译 (0/456) jinnengzhi 2010-11-10 2010-11-10 16:55:42 by jinnengzhi
[其他] 【其他】招聘:量子化学/第一原理博士后和项目研究人员 (0/438) mtb03 2010-11-10 2010-11-10 15:51:28 by mtb03
[Gaussian] 【求助】请教大家一个问题A-B-C (3/955) qzhaosdu 2010-11-09 2010-11-10 12:24:52 by manson1998
[Gaussian] 【求助】找过渡态的时候整个催化剂跑掉 (3/1042) husnjls 2010-11-10 2010-11-10 12:23:29 by manson1998
[NBO/AIM] 【求助】NBO输出求助 (3/1414) hliu 2010-11-09 2010-11-10 10:18:45 by lihb734
[Gaussian] 【求助】the genetic algorithms of Alexandrova and Boldyrev是什么方法? (0/219) kekemi_1127 2010-11-09 2010-11-09 17:06:32 by kekemi_1127
[Gaussian] 【求助】请教卟吩环的问题 (3/1194) zhou2009 2010-11-09 2010-11-09 16:46:51 by manson1998
[Gaussian] 【求助】关于guess=alter的一个不明白的地方。 (5/2954) tephoon78 2010-11-05 2010-11-09 13:52:00 by tephoon78
[Gaussian] 【求助】大家知道加什么关键词可以计算偶极矩? (2/926) wutongshun 2010-11-09 2010-11-09 12:52:11 by wutongshun
[Gaussian] 【讨论】讨论下关于高斯研究卤键的方法 (2/608) ronnie5031 2010-11-08 2010-11-09 10:53:03 by ronnie5031
[Gaussian] 【分享】FeS电子态总结 (评阅+10) (2/378) lingznpmg 2010-11-06 2010-11-09 10:40:02 by manson1998
[Gaussian] 【求助】由分子占据轨道能级计算某个原子的轨道贡献 (2/858) xuelinglei 2010-11-08 2010-11-09 09:21:24 by ykwang
[Molpro/ ] 【求助】谁有较新的Molcas版本? (2/611) fkingdeath 2010-10-21 2010-11-08 21:56:23 by 左边8399
[量化新手 ] 【求助】如何写旋轨耦合后的复轨道 (0/321) sjjnew101 2010-11-08 2010-11-08 20:42:59 by sjjnew101
[Gaussian] 【求助】高斯03 (7/1157) diaochunpeng 2010-11-01 2010-11-08 20:33:44 by linzhongaiguo
[Gaussian] 【求助】含碘原子的体系基组选择 (3/2531) xiaogang06 2010-11-08 2010-11-08 18:03:22 by hexinchem
[量化新手 ] 【求助】二价Cu离子的Hartree Fock Value以及Cu的<r.^-3>3d 是8.252a.u,是多少e (5/981) ISmellU 2010-11-08 2010-11-08 17:49:43 by ISmellU
[Gaussian] 【讨论】高斯搭建结构 (金币≥500)(1/38) yishengheqiu 2010-11-08 2010-11-08 15:27:19 by ykwang
[Gaussian] 【求助】G3B能量 (0/216) liuqun 2010-11-08 2010-11-08 11:08:38 by liuqun
[量化新手 ] 【求助】请教大家,什么是金属表面原子簇合物冻结? (0/275) douxingyun 2010-11-08 2010-11-08 10:02:34 by douxingyun
[Gaussian] 【求助】关于ADMP的输入问题 (0/711) wcszbd2008 2010-11-07 2010-11-07 19:02:53 by wcszbd2008
[Gaussian] 【求助】能量问题求助各位兄弟姐妹    ( 1 2 ) (13/1811) mengfc 2010-11-05 2010-11-07 11:13:44 by zhangmt
[Molpro/ ] 【求助】molpro做DFT(如B3LYP)计算的输入语句怎么写 (4/1518) beta81 2010-11-01 2010-11-06 21:29:21 by major016
[Gaussian] 【求助】关于自发反应的能量 (1/445) 569480531 2010-11-06 2010-11-06 21:25:43 by hexinchem
[Gaussian] 【求助】高斯算电荷,出现了自选污染,导致不收敛 (8/2087) huanghl2010 2010-11-04 2010-11-06 18:57:51 by 陈艳cy
[Gaussian] 【求助】gaussian03 运行出现“段错误”,应如何解决?? (2/620) haiqin28 2010-11-06 2010-11-06 18:18:12 by haiqin28
[Gaussian] 【求助】用Bq方法计算几何优化的怪现象 (0/380) zhengpc3505 2010-11-06 2010-11-06 18:09:40 by zhengpc3505
[Gaussian] 【求助】请教一下,关于电子态的问题 (3/997) musterants 2010-11-05 2010-11-06 11:56:49 by lingznpmg
[Gaussian] 【求助】请教个HF理论问题 (9/1464) forestwolf9291 2010-11-01 2010-11-05 23:01:29 by ykwang
[Gaussian] 【求助】谁能帮我用Gaus03做一下丁二烯的势能面扫描    ( 1 2 3 ) (25/2729) 天空的一朵云 2010-11-02 2010-11-05 21:49:54 by 陈艳cy
[Gaussian] 【求助】gaussian03 安装问题 (3/961) haiqin28 2010-11-05 2010-11-05 19:02:26 by calfwoo
[Gaussian] 【求助】求助ccsd扫描势能 (1/386) shinee 2010-11-05 2010-11-05 16:41:15 by forestwolf9291
[Gaussian] 【求助】Warning!!: The largest alpha MO coefficient is 。。。。! (0/2776) suosuosky 2010-11-05 2010-11-05 13:50:53 by suosuosky
[Gaussian] 【求助】几何优化时l401报错 (2/1156) zhengpc3505 2010-11-05 2010-11-05 13:29:10 by zhengpc3505
[Gaussian] 【求助】怎样得到偶极矩 (0/682) wutongshun 2010-11-05 2010-11-05 12:45:46 by wutongshun
[Gaussian] 【求助】求助gaussian计算NMR (4/1738) cailianguo 2010-11-01 2010-11-05 12:05:33 by djl2008d
[Gaussian] 【求助】gaussian03 在pc 机上怎样安装? (7/1107) haiqin28 2010-11-04 2010-11-05 11:51:13 by hzfish
[Gaussian] 【求助】gaussian频率分析    ( 1 2 ) (10/1972) superpavel 2010-11-04 2010-11-05 10:51:21 by superpavel
[ADF/Dal ] 【求助】ADF中的total bonding energy具体是什么? (0/606) paopao1122 2010-11-05 2010-11-05 10:30:55 by paopao1122
[其他] 【求助】为什么我用kemera计算的反应速率总是一条直线 (0/224) a-b-c 2010-11-05 2010-11-05 09:26:16 by a-b-c
[Gaussian] 【求助】请教大家一个问题~Ni+...C2H2的复合物 (5/957) qzhaosdu 2010-11-03 2010-11-04 22:32:00 by ykwang
[Gaussian] 【求助】审稿意见求助 (9/1903) sunxiuxin 2010-11-04 2010-11-04 21:42:50 by sunxiuxin
[Gaussian] 【求助】1 2 1.0 (0/244) a-b-c 2010-11-04 2010-11-04 19:17:15 by a-b-c
[量化新手 ] 【求助】materials studio是不是只能装在C盘上啊? (2/2205) xylz6188 2010-11-03 2010-11-04 18:39:10 by haowenping
[Gaussian] 【求助】部分优化必须加nosymm吗 (0/602) kathy2008 2010-11-04 2010-11-04 17:13:53 by kathy2008
[Gaussian] [关贴]【求助】分子轨道成分分析 (9/2345) wcz2008 2010-11-02 2010-11-04 16:40:03 by yongleli
[其他] 【求助】请教一个关于linx下批处理的问题 (5/774) liuzhengjun0427 2010-11-03 2010-11-04 15:16:03 by calfwoo
[其他] 【求助】求文献 (2/347) xiaoxiaote 2010-11-04 2010-11-04 14:51:58 by pl_zzu
[其他] 【求助】CRYSTAl 软件 (2/790) lanse123 2010-11-03 2010-11-04 00:48:17 by fooo
[HyperCh ] 【其他】NWChem version 6.0 released (7/1663) pwzhou 2010-09-29 2010-11-03 20:07:37 by quantum999
[Gaussian] 【求助】International Journal of Quantum Chemistry 传真号是多少? (2/451) LuPeng5366 2010-11-03 2010-11-03 18:43:39 by lihb734
[Molpro/ ] 【求助】谁能详细的介绍一下!molpro里的ccsd(t)方法 (0/533) xiaosui1982 2010-11-03 2010-11-03 18:36:25 by xiaosui1982
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