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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
[量化图形 ] 【求助】还是作图问题 Electrostatic charge density maps (2/666) 3867826 2010-07-19 2010-07-20 08:10:19 by zhou2009
[Turbomo ] 【求助】请教在orca中双占据轨道的判定是什么？ (0/543) tanghao86 2010-07-19 2010-07-19 15:16:42 by tanghao86
[Gaussian] 【求助】请教500k的热力学参数的输入文件如何编写 (1/281) fu103 2010-07-19 2010-07-19 15:15:16 by S07111072
[Multiwfn] 【求助】怎么显示一个计算的分子Electrostatic charge density maps (4/1094) 3867826 2010-07-19 2010-07-19 11:35:29 by sobereva
[Gaussian] 【求助】casscf优化收敛失败--急求助 (3/1902) shinee 2010-07-17 2010-07-19 10:58:54 by shinee
[Multiwfn] 【其他】哪里可以查找某种元素原子的波函数？    ( 1 2 ) (14/1890) styrenes 2010-07-13 2010-07-19 08:32:42 by styrenes
[Gaussian] 【求助】对称破缺态怎么设置 (0/287) jghe 2010-07-18 2010-07-18 21:30:55 by jghe
[Gamess/ ] 【求助】预测氢谱、碳谱的方法 (2/1003) happy20086928 2010-07-18 2010-07-18 20:24:28 by happy20086928
[版务] 【其他】量化版人事调动[200金币发放中]    ( 1 2 3 4 5 6 .. 8 ) (77/5204) yjcmwgk 2010-03-29 2010-07-18 20:12:38 by pp20488
[Gaussian] 【已解决】【求助】运行Gaussian 09，出现段错误，求救！ (8/2533) Azhao2000 2010-07-15 2010-07-18 16:54:44 by Azhao2000
[Gaussian] 【求助】二茂铁的自旋多重度怎么算 (3/1067) yinlixian 2010-07-16 2010-07-18 11:18:08 by donghua397
[其他] 【调查】大家都来巴一巴比较好的编辑和审稿人 (0/253) tiechong 2010-07-18 2010-07-18 09:11:20 by tiechong
[Gaussian] 【求助】请教大家如何计算构型在溶液或熔融体环境中的振动？ (0/242) didi5158 2010-07-17 2010-07-17 23:13:38 by didi5158
[量化新手 ] 【求助】NewZMat的转换问题 (0/617) fankaiqi 2010-07-17 2010-07-17 09:31:41 by fankaiqi
[NBO/AIM] 【求助】谁见过用NBO里的NLMO的文章 (0/697) tiechong 2010-07-17 2010-07-17 04:44:07 by tiechong
[Gaussian] 【求助】高斯的内存分配方式 (4/2066) lihb734 2010-07-16 2010-07-16 23:22:06 by abbott
[ADF/Dal ] 【求助】adf怎么算总能量，如果不能，用什么可以替代呢 (3/1185) xiaoxiao136 2010-07-11 2010-07-16 19:41:10 by jintongyin
[SAPT/AO ] AOMix软件 (3/1086) zlkang9813 2010-05-26 2010-07-16 17:59:42 by linzhongaiguo
[Gaussian] 【讨论】今天看到一个JACS有点意思……随便思考了点儿东西，请大家斧正 (评阅+10) (7/1888) yjcmwgk 2010-07-15 2010-07-16 13:41:31 by qzhaosdu
[版务] 【其他】量化版试行“个人文集”制度 (评阅+10) (6/713) yjcmwgk 2010-06-16 2010-07-16 13:23:54 by 小红豆
[Gamess/ ] 【分享】GAMESS tutorials (3/1006) snoopyzhao 2010-06-17 2010-07-16 00:03:15 by seainthesky
[Gaussian] 【求助】计算homo和lumo轨道出错    ( 1 2 ) (14/2050) saradzj 2010-07-13 2010-07-15 22:48:39 by zhangmt
[Turbomo ] 【求助】orca计算过程中停止 (1/845) waterlily1715 2010-07-15 2010-07-15 17:42:46 by tanghao86
[Gaussian] 【讨论】话题：Ir(111)配合物用高斯优化时的自旋多重度 (评阅+3) (3/2232) fegnzaixie 2010-07-14 2010-07-15 16:36:04 by hairan
[Gaussian] 【求助】[求助]自由基...阳离子体系电荷、多旋度如何选？ (0/386) spring965 2010-07-15 2010-07-15 16:27:34 by spring965
[Gaussian] 【求助】gaussian频率计算误差 (0/393) zhanping 2010-07-15 2010-07-15 15:29:25 by zhanping
[Gaussian] 【讨论】做反应机理 (4/583) sunlong650 2010-07-15 2010-07-15 15:16:54 by tangbaowei
[量化新手 ] 【求助】gaussian中1-SG代表什么电子态？ (1/610) liuxy861120 2010-03-28 2010-07-15 14:49:48 by winter617
[ADF/Dal ] 【求助】求助溶剂化计算 (1/460) random789 2010-07-15 2010-07-15 12:46:15 by abbott
[版务] 【讨论】GaussianFAQ（实践版）第26版改进计划，并征集答案，回帖有奖 (1/414) yjcmwgk 2010-03-14 2010-07-15 10:29:01 by zmrright
[Gaussian] 【求助】初学gaussian中的运行问题 (8/925) zzti314 2010-07-10 2010-07-15 10:23:33 by 11shishui
[Gaussian] 【讨论】咨询计算化学投稿jacs (8/2515) baiyang2000 2010-07-12 2010-07-15 10:12:11 by shimmer28
[版务] 投票:  【讨论】关于erylingjet任职量子化学版版务版主 (评阅+10) (9/1095) fegg7502 2010-06-27 2010-07-15 10:05:07 by 虚谦
[Gaussian] 【讨论】关于光化学反应的计算 (0/591) ZJboy 2010-07-14 2010-07-14 23:29:20 by ZJboy
[其他] 【求助】LINUX下怎么往上翻页 (5/1387) tiechong 2010-07-14 2010-07-14 23:26:06 by abbott
[Gaussian] 【求助】HOMO 和LUMO能量 (2/894) sunlong650 2010-07-14 2010-07-14 21:29:49 by springxa
[Gaussian] 【讨论】关于荧光光谱的计算？ (5/1572) a349857460 2010-07-13 2010-07-14 19:26:08 by yongleli
[Gaussian] 【求助】Electron density difference maps是怎么做出来的 (3/1378) xiaogang06 2010-07-14 2010-07-14 16:26:36 by xiaogang06
[Gaussian] 【求助】G03中有VSXC方法吗？为什么我一输入进去就link died？ (6/1169) happyly3882 2010-07-07 2010-07-14 16:24:14 by happyly3882
[Gaussian] 【求助】菜鸟提问 谁能告诉我如何进行局部优化啊？ (4/780) maxinyan09 2010-07-14 2010-07-14 16:18:12 by springxa
[量化图形 ] 【绘图】悬赏：怎么用Gauss View 定位配合物的中心原子 (5/2529) fegnzaixie 2010-07-14 2010-07-14 16:08:02 by lihb734
[Gaussian] 【求助】帮忙分析下这个出错~no basis function (5/1424) 学员paSMd8 2010-07-10 2010-07-14 13:30:34 by springxa
[Gaussian] 【讨论】关于CASSCF计算的软件 (8/3091) yangqianliu 2010-05-28 2010-07-14 13:18:06 by springxa
[Gaussian] 【求助】采用HF 6-31G 计算单点能出错 (4/1026) saradzj 2010-07-13 2010-07-13 22:15:17 by saradzj
[Molpro/ ] 【求助】molpro中使用弥散函数出错 (4/1317) coolrainbow 2010-07-09 2010-07-13 22:12:58 by xuefangyu09
[Gaussian] 【讨论】刚看一本书里面的一句话，呵呵 (2/336) coolrainbow 2010-07-13 2010-07-13 22:03:16 by coolrainbow
[Gaussian] 【求助】计算错误 帮忙看看 (6/1561) ww1987 2010-07-05 2010-07-13 19:08:56 by beyondboyy
[Gaussian] 【求助】菜鸟急问！ (4/541) ckch2005 2010-07-13 2010-07-13 17:38:17 by ckch2005
[Gaussian] 【求助】请教gaussian频率计算的问题 (0/299) shuo2008 2010-07-13 2010-07-13 17:11:49 by shuo2008
[Gaussian] 【求助】有用双系统跑高斯的吗？    ( 1 2 ) (19/2191) piaoxue001 2010-06-21 2010-07-13 11:17:03 by 043114076
[量化图形 ] 【求助】GaussView打不开CHK文件呢？ (4/2478) kgwang112 2010-07-11 2010-07-13 10:06:03 by kgwang112
[Gaussian] 【求助】Mulliken 能否这么用？ (4/759) liujodan 2010-07-12 2010-07-13 08:43:06 by yjcmwgk
[Gaussian] 【求助】吸收光谱计算中激发的CI展开系数有什么意义 (1/637) 172304 2010-07-04 2010-07-12 23:40:19 by ccyb
[Gaussian] 【求助】高斯安装的问题 (0/1741) tiramisu0217 2010-07-12 2010-07-12 23:38:18 by tiramisu0217
[Gaussian] 【求助】NICS计算 (0/614) ww1987 2010-07-12 2010-07-12 17:49:39 by ww1987
[量化图形 ] 【求助】原子的标号在转动中有时不可见 (1/325) zerozyz 2010-07-12 2010-07-12 17:26:22 by zhaoxia2501
[Gaussian] 【讨论】Gaussian并行 (4/760) zhengpc3505 2010-07-11 2010-07-12 16:46:51 by zhengpc3505
[Gaussian] 【求助】gaussian在linux上的安装 (0/239) qing-fang 2010-07-12 2010-07-12 16:13:56 by qing-fang
[Gaussian] 【求助】产物能量高于过渡态能量如何解释啊 (6/731) hustzju 2010-07-09 2010-07-12 16:06:44 by hustzju
[Gaussian] 【求助】pbc (金币≥20)(1/34) onion007 2010-07-12 2010-07-12 13:29:25 by beefly
[Gaussian] 【经验】话说，很久没见过这么华丽的迭代震荡了，亲切    ( 1 2 3 ) (评阅+1) (22/2222) yjcmwgk 2010-07-06 2010-07-12 10:38:12 by windybeyond
[其他] 【求助】有虫子用过topmod这个软件没 (2/483) tiechong 2010-07-11 2010-07-12 10:02:51 by tiechong
[Turbomo ] 【求助】请教turbomole高手 (7/1822) zzl7337 2010-04-29 2010-07-12 08:49:13 by gyli
[ADF/Dal ] 【求助】关于DFT的泛函问题 (3/1773) xiaoxiao136 2010-07-09 2010-07-11 21:02:55 by lihb734
[Gaussian] 【求助】请教关于优化Fe=O与一个配体的问题 (0/230) tanghao86 2010-07-11 2010-07-11 17:53:20 by tanghao86
[NBO/AIM] 【讨论】NBO分析中如何判断π相互作用?    ( 1 2 ) (15/3321) vigaryang 2010-07-03 2010-07-11 12:01:13 by c111999
[量化图形 ] 【求助】GVIEW的使用经验，最好是ONIOM2的 (0/626) tangbaowei 2010-07-11 2010-07-11 09:15:11 by tangbaowei
[Molpro/ ] 【求助】请问个MCSCF的问题 (3/980) coolrainbow 2010-06-27 2010-07-11 03:57:05 by beefly
[其他] 【求助】求电子书：Modern Quantum Chemistry (1/400) tangbaowei 2010-07-09 2010-07-10 23:18:48 by chuanan027
[Gaussian] 【求助】NO,N2分子是亲电子，还是亲核? (0/273) sdjgdu 2010-07-10 2010-07-10 21:10:23 by sdjgdu
[Gaussian] 【求助】什么是全对称模式？ (1/481) tiancj 2010-07-10 2010-07-10 18:11:36 by lihb734
[Gaussian] 【求助】算硼谱nmr用什么方法和基组好 (2/428) crystalzjy 2010-07-09 2010-07-10 18:01:55 by crystalzjy
[Gaussian] 【求助】构象问题 (1/389) ww1987 2010-07-08 2010-07-09 19:45:45 by kekexiliwolf
[量化图形 ] 【求助】构型 (4/692) ww1987 2010-07-09 2010-07-09 19:28:03 by ww1987
[Gaussian] 【求助】Gaussian优化结果的选择原则是以结构优先还是能量优先 (1/640) myl2003 2010-07-09 2010-07-09 17:21:45 by 马舒野
[Gaussian] 【求助】Gaussian程序中需要的自旋多重度如何确定 (7/3034) zzti314 2010-07-09 2010-07-09 17:14:24 by 马舒野
[Gaussian] 【求助】Gaussian中限制性优化 (7/2324) gaozhen17 2010-07-08 2010-07-09 16:07:02 by ybyygu
[Gaussian] 【求助】想买高斯的问题 (3/691) 想飞的树 2010-07-09 2010-07-09 14:25:12 by abbott
[Gaussian] 【求助】milliken charge (0/245) zongwww 2010-07-09 2010-07-09 10:27:01 by zongwww
[Gaussian] 【求助】请问Gaussian计算中出现core的原因 (1/550) zxwl1987 2010-07-08 2010-07-09 02:03:54 by ybyygu
[Gaussian] 【讨论】对于多重态的NBO分析，如何取二阶稳定化能E(2)值 (0/319) Jenny0428 2010-07-08 2010-07-08 22:25:51 by Jenny0428
[ADF/Dal ] 【求助】adf输出的结果怎么看，以及各项的具体含义 (2/1028) xiaoxiao136 2010-07-08 2010-07-08 21:05:53 by xiaoxiao136
[其他] 【讨论】量化研究课题组比较 (金币≥50)(7/258) luobenhua 2010-06-03 2010-07-08 15:06:38 by majun04
[Gaussian] 【求助】过渡态运行IRC是出现问题 (1/413) 314202528 2010-07-08 2010-07-08 12:11:22 by erylingjet
[Gaussian] 【讨论】离子液体分子结构的设定 (1/440) majun04 2010-07-07 2010-07-08 11:20:47 by ope123456789
[量化图形 ] 【求助】怎么设置幽灵原子的位置呢？ (2/486) kgwang112 2010-07-06 2010-07-08 10:43:11 by ter20
[Gaussian] 【求助】使用M02-2X方法的输入文件是什么？ (4/740) flash8407 2010-07-07 2010-07-08 09:22:58 by zhangmt
[Gamess/ ] 【求助】GAMESS 中如何做 MRCI？谢谢！ (3/1018) snoopyzhao 2010-05-24 2010-07-08 01:11:21 by seainthesky
[Gaussian] 【讨论】如何看NBO分析中的Natural Electron Configuration？ (1/878) Jenny0428 2010-07-07 2010-07-07 21:32:29 by 马舒野
[Gaussian] 【讨论】利用DFT或半经验计算金属配合物，自旋量子数的影响？ (0/432) googo66 2010-07-07 2010-07-07 21:25:52 by googo66
[Gaussian] 【求助】如何做加了背景点电荷的部分优化 (0/272) ter20 2010-07-07 2010-07-07 21:10:50 by ter20
[Gaussian] 【求助】gaussian 怎么算部分H海森矩阵？ (2/551) chuchu6816 2010-07-07 2010-07-07 19:40:58 by gca1983
[Gaussian] 【求助】高斯输入输出显示的方法不一样 (1/870) liuxianlv 2010-07-07 2010-07-07 17:24:26 by lihb734
[Gaussian] 【求助】求助 gaussian09有哪些新功能 (评阅+5) (1/518) happy111839 2010-07-07 2010-07-07 17:23:54 by seainthesky
[量化图形 ] 【求助】求gaussianview for linux !（以前的失效了。） (0/383) haiqinghaiha 2010-07-07 2010-07-07 17:23:15 by haiqinghaiha
[Gaussian] 【求助】g09如何指定内存 (8/2289) ter20 2010-07-06 2010-07-07 14:02:17 by ter20
[量化图形 ] 【求助】怎么固定一些原子用一种方法计算，而两外一种用两一种方法计算 (5/1030) tangbaowei 2010-07-05 2010-07-07 11:28:26 by xiaoma541
[Gaussian] 【求助】scan计算出现收敛失败怎么办/ (3/1493) shinee 2010-07-06 2010-07-07 11:13:22 by xiaoma541
[量化图形 ] 【求助】振动频率问题 (2/447) zerozyz 2010-07-06 2010-07-07 09:05:03 by zerozyz
[量化图形 ] 【求助】谁能告诉我以下两个图是如何画的 (2/564) tangbaowei 2010-06-28 2010-07-06 23:35:23 by xiaoma541
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