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[热点] 青年基金C终止 cstle 2026-01-28 刚刚
[Gaussian] 【求助】使用Lanl2DZ基组算Tb电荷 (4/975) huanghl2010 2010-11-12 2010-11-12 16:50:49 by huanghl2010
[Gaussian] 【求助】Gaussian 03中怎么计算磁矩 (2/628) 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? (1/859) 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？ (7/1302) 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？ (0/1098) xiaowandouer 2010-11-12 2010-11-12 10:17:53 by xiaowandouer
[Gaussian] 【求助】能量振荡 (5/874) 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 (4/572) 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？ (7/1262) 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 (4/904) 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？ (2/351) 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 (0/319) 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 (2/449) liuxs001 2010-11-07 2010-11-11 18:05:06 by bird37
[Gaussian] 【求助】不惜血本，重金求助 (2/342) 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 (5/708) 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： (3/537) a-b-c 2010-11-07 2010-11-11 15:27:55 by boylc789
[Gaussian] 【求助】Pb+HCl→M→TS→pbCl+H (1/412) 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 (3/1758) sunzhiguo 2010-11-07 2010-11-11 15:24:01 by boylc789
[Gaussian] 【求助】[求助】oniom输入报错 (2/909) 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？ (9/934) 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？ (6/1072) 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 ) (12/955) 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？？？ (2/1046) 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 ) (10/1479) 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 (3/1048) 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 (3/1607) 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 (6/639) 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 (1/401) 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 (2/485) 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？ (5/785) 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 (9/1473) 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？ (9/1765) 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) (1/498) tiechong 2010-11-11 2010-11-11 08:25:55 by 朝阳王
[量化新手 ] 【求助】结合能 (3/927) lyy880530 2010-10-27 2010-11-10 17:03:28 by wenxianliu
[其他] 【求助】SIESTA 并行编译 (0/350) 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 (0/343) 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 (3/644) 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 (3/837) husnjls 2010-11-10 2010-11-10 12:23:29 by manson1998
[NBO/AIM] 【求助】NBO输出求助 (3/1168) 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？ (0/192) 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 (3/940) 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。 (5/2128) 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？ (2/749) 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 (2/546) ronnie5031 2010-11-08 2010-11-09 10:53:03 by ronnie5031
[Gaussian] 【分享】FeS电子态总结 (评阅+10) (2/294) 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 (2/700) xuelinglei 2010-11-08 2010-11-09 09:21:24 by ykwang
[Molpro/ ] 【求助】谁有较新的Molcas版本？ (2/519) 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 (0/268) sjjnew101 2010-11-08 2010-11-08 20:42:59 by sjjnew101
[Gaussian] 【求助】高斯03 (7/980) 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 (3/2231) 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 (5/753) 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 (0/186) 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？ (0/238) douxingyun 2010-11-08 2010-11-08 10:02:34 by douxingyun
[Gaussian] 【求助】关于ADMP的输入问题 (0/654) 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 ) (13/1209) 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 (4/1176) beta81 2010-11-01 2010-11-06 21:29:21 by major016
[Gaussian] 【求助】关于自发反应的能量 (1/373) 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 (8/1632) 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？？ (2/497) 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 (0/325) 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 (3/791) musterants 2010-11-05 2010-11-06 11:56:49 by lingznpmg
[Gaussian] 【求助】请教个HF理论问题 (9/1072) 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 ) (25/2226) 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 (3/710) haiqin28 2010-11-05 2010-11-05 19:02:26 by calfwoo
[Gaussian] 【求助】求助ccsd扫描势能 (1/317) shinee 2010-11-05 2010-11-05 16:41:15 by forestwolf9291
[Gaussian] 【求助】Warning!!: The largest alpha MO coefficient is 。。。。！ (0/2573) suosuosky 2010-11-05 2010-11-05 13:50:53 by suosuosky
[Gaussian] 【求助】几何优化时l401报错 (2/1002) zhengpc3505 2010-11-05 2010-11-05 13:29:10 by zhengpc3505
[Gaussian] 【求助】怎样得到偶极矩 (0/643) wutongshun 2010-11-05 2010-11-05 12:45:46 by wutongshun
[Gaussian] 【求助】求助gaussian计算NMR (4/1449) cailianguo 2010-11-01 2010-11-05 12:05:33 by djl2008d
[Gaussian] 【求助】gaussian03 在pc 机上怎样安装？ (7/896) haiqin28 2010-11-04 2010-11-05 11:51:13 by hzfish
[Gaussian] 【求助】gaussian频率分析    ( 1 2 ) (10/1286) 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？ (0/537) 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 (0/168) 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 (5/716) qzhaosdu 2010-11-03 2010-11-04 22:32:00 by ykwang
[Gaussian] 【求助】审稿意见求助 (9/1289) sunxiuxin 2010-11-04 2010-11-04 21:42:50 by sunxiuxin
[Gaussian] 【求助】1 2 1.0 (0/204) 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？ (2/2048) xylz6188 2010-11-03 2010-11-04 18:39:10 by haowenping
[Gaussian] 【求助】部分优化必须加nosymm吗 (0/558) 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 (9/1998) 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 (5/551) liuzhengjun0427 2010-11-03 2010-11-04 15:16:03 by calfwoo
[其他] 【求助】求文献 (2/234) xiaoxiaote 2010-11-04 2010-11-04 14:51:58 by pl_zzu
[其他] 【求助】CRYSTAl 软件 (2/707) lanse123 2010-11-03 2010-11-04 00:48:17 by fooo
[HyperCh ] 【其他】NWChem version 6.0 released (7/1253) 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？ (2/351) 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 (0/493) xiaosui1982 2010-11-03 2010-11-03 18:36:25 by xiaosui1982
[Gaussian] 【求助】aug-cc-pvdz-pp 计算Pb时总报错： Atomic number out of range in ccpVDZ    ( 1 2 ) (10/2528) xuelinglei 2010-11-03 2010-11-03 17:14:40 by xuelinglei
[Gaussian] 【求助】gaussian 计算结果 link died，求助解决办法    ( 1 2 ) (12/2595) xhongxue 2010-11-02 2010-11-03 16:21:35 by manson1998
[Gaussian] delete (VIP≥100)(6/98) xiaopengs 2010-11-02 2010-11-03 14:51:16 by yongleli
[Gaussian] 【求助】gaussian03与win7的兼容性？ (金币≥10)(4/85) 寒雨人生 2010-11-02 2010-11-03 14:04:57 by hzfish
[Gaussian] 【求助】如何使用NBO将核独立化学位移（NICS）分解 (0/898) wanguangli 2010-11-03 2010-11-03 11:40:22 by wanguangli
[Gaussian] 【求助】Gaussians09算优化时的问题 (2/440) 小鱼-xf 2010-11-03 2010-11-03 10:54:45 by erylingjet
[Gaussian] 【求助】红外强度 (0/229) zml2009 2010-11-03 2010-11-03 10:17:23 by zml2009
[Gaussian] 【求助】gaussian计算频率 (2/340) lyy880530 2010-11-03 2010-11-03 09:14:15 by lyy880530
[Gaussian] [关贴]【求助】两个分子通过Cu2+配位的结合能问题 (7/1494) iacwj03 2010-11-01 2010-11-03 09:11:23 by lxying
[Molpro/ ] 【求助】计算对称性相同的第二个态时出现的readm的问题 (5/1321) yaya_xiao 2010-06-08 2010-11-02 21:59:10 by beefly
[Molpro/ ] 【求助】molpro 能量计算 输出文件中 怎样看收敛与否 (1/1215) gothicfat 2010-05-31 2010-11-02 20:48:59 by xiaosui1982
[Gaussian] 【求助】高斯中坐标固定和冻结核是一回事吗？ (5/1812) sunzhiguo 2010-11-02 2010-11-02 18:33:43 by sunzhiguo
[NBO/AIM] 【求助】Gaussian03运算出错 (3/1047) shontao 2009-12-24 2010-11-02 18:04:38 by hexinchem
[Gaussian] 【求助】这个结构的多重度为什么是1？    ( 1 2 ) (11/1169) nkxiaowu 2010-11-02 2010-11-02 17:14:00 by hexinchem
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