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[热点] 385分 生物学（071000）求调剂 qf626 2026-04-04 刚刚
[版务] 【其他】量化版人事调动[200金币发放中]    ( 1 2 3 4 5 6 .. 8 ) (77/3629) 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！ (8/2047) 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 (3/870) 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 (0/223) 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？ (0/209) didi5158 2010-07-17 2010-07-17 23:13:38 by didi5158
[量化新手 ] 【求助】NewZMat的转换问题 (0/576) 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 (0/649) tiechong 2010-07-17 2010-07-17 04:44:07 by tiechong
[Gaussian] 【求助】高斯的内存分配方式 (4/1658) 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 (3/963) xiaoxiao136 2010-07-11 2010-07-16 19:41:10 by jintongyin
[SAPT/AO ] AOMix软件 (3/930) 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) (7/1634) 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) (6/535) yjcmwgk 2010-06-16 2010-07-16 13:23:54 by 小红豆
[Gamess/ ] 【分享】GAMESS tutorials (3/924) 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 ) (14/1636) saradzj 2010-07-13 2010-07-15 22:48:39 by zhangmt
[Turbomo ] 【求助】orca计算过程中停止 (1/712) 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) (3/1714) 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？ (0/345) spring965 2010-07-15 2010-07-15 16:27:34 by spring965
[Gaussian] 【求助】gaussian频率计算误差 (0/311) zhanping 2010-07-15 2010-07-15 15:29:25 by zhanping
[Gaussian] 【讨论】做反应机理 (4/463) 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？ (1/551) liuxy861120 2010-03-28 2010-07-15 14:49:48 by winter617
[ADF/Dal ] 【求助】求助溶剂化计算 (1/422) 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 (1/319) yjcmwgk 2010-03-14 2010-07-15 10:29:01 by zmrright
[Gaussian] 【求助】初学gaussian中的运行问题 (8/658) zzti314 2010-07-10 2010-07-15 10:23:33 by 11shishui
[Gaussian] 【讨论】咨询计算化学投稿jacs (8/1981) 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) (9/823) 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 (0/542) ZJboy 2010-07-14 2010-07-14 23:29:20 by ZJboy
[其他] 【求助】LINUX下怎么往上翻页 (5/1222) tiechong 2010-07-14 2010-07-14 23:26:06 by abbott
[Gaussian] 【求助】HOMO 和LUMO能量 (2/734) sunlong650 2010-07-14 2010-07-14 21:29:49 by springxa
[Gaussian] 【讨论】关于荧光光谱的计算？ (5/1345) 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 (3/1186) 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？ (6/886) 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？ (4/626) 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 (5/1904) 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 (5/1044) 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 (8/2506) 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 (4/807) 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 (4/1071) 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 (2/263) coolrainbow 2010-07-13 2010-07-13 22:03:16 by coolrainbow
[Gaussian] 【求助】计算错误 帮忙看看 (6/1109) ww1987 2010-07-05 2010-07-13 19:08:56 by beyondboyy
[Gaussian] 【求助】菜鸟急问！ (4/443) 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 (0/261) 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 ) (19/1722) 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？ (4/2136) kgwang112 2010-07-11 2010-07-13 10:06:03 by kgwang112
[Gaussian] 【求助】Mulliken 能否这么用？ (4/525) 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 (1/586) 172304 2010-07-04 2010-07-12 23:40:19 by ccyb
[Gaussian] 【求助】高斯安装的问题 (0/1591) tiramisu0217 2010-07-12 2010-07-12 23:38:18 by tiramisu0217
[Gaussian] 【求助】NICS计算 (0/563) 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 (1/276) zerozyz 2010-07-12 2010-07-12 17:26:22 by zhaoxia2501
[Gaussian] 【讨论】Gaussian并行 (4/639) zhengpc3505 2010-07-11 2010-07-12 16:46:51 by zhengpc3505
[Gaussian] 【求助】gaussian在linux上的安装 (0/212) 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 (6/578) 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) (22/1859) 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 (2/418) tiechong 2010-07-11 2010-07-12 10:02:51 by tiechong
[Turbomo ] 【求助】请教turbomole高手 (7/1519) zzl7337 2010-04-29 2010-07-12 08:49:13 by gyli
[ADF/Dal ] 【求助】关于DFT的泛函问题 (3/1396) 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 (0/189) 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 ) (15/2716) 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 (0/559) tangbaowei 2010-07-11 2010-07-11 09:15:11 by tangbaowei
[Molpro/ ] 【求助】请问个MCSCF的问题 (3/807) coolrainbow 2010-06-27 2010-07-11 03:57:05 by beefly
[其他] 【求助】求电子书：Modern Quantum Chemistry (1/349) 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? (0/243) sdjgdu 2010-07-10 2010-07-10 21:10:23 by sdjgdu
[Gaussian] 【求助】什么是全对称模式？ (1/416) 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 (2/364) crystalzjy 2010-07-09 2010-07-10 18:01:55 by crystalzjy
[Gaussian] 【求助】构象问题 (1/326) ww1987 2010-07-08 2010-07-09 19:45:45 by kekexiliwolf
[量化图形 ] 【求助】构型 (4/559) 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 (1/570) 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 (7/2156) zzti314 2010-07-09 2010-07-09 17:14:24 by 马舒野
[Gaussian] 【求助】Gaussian中限制性优化 (7/1820) gaozhen17 2010-07-08 2010-07-09 16:07:02 by ybyygu
[Gaussian] 【求助】想买高斯的问题 (3/528) 想飞的树 2010-07-09 2010-07-09 14:25:12 by abbott
[Gaussian] 【求助】milliken charge (0/216) 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 (1/494) 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 (0/280) 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 (2/936) 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 (1/347) 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 (1/388) 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？ (2/409) 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？ (4/581) flash8407 2010-07-07 2010-07-08 09:22:58 by zhangmt
[Gamess/ ] 【求助】GAMESS 中如何做 MRCI？谢谢！ (3/780) 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？ (1/811) 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？ (0/392) 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 (0/240) 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？ (2/454) 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 (1/769) 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) (1/459) 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。） (0/340) haiqinghaiha 2010-07-07 2010-07-07 17:23:15 by haiqinghaiha
[Gaussian] 【求助】g09如何指定内存 (8/1760) 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 (5/845) 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/ (3/1213) shinee 2010-07-06 2010-07-07 11:13:22 by xiaoma541
[量化图形 ] 【求助】振动频率问题 (2/384) 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 (2/482) tangbaowei 2010-06-28 2010-07-06 23:35:23 by xiaoma541
[Gaussian] 【求助】用Materials Studio和Accelrys Discovery Studio 进 (3/1400) sunlong650 2010-07-05 2010-07-06 18:33:18 by tangbaowei
[Gaussian] 【求助】读取CHK文件 (0/336) sunlong650 2010-07-06 2010-07-06 16:51:03 by sunlong650
[NBO/AIM] 【讨论】求助 (2/450) 大水牛3377 2010-06-13 2010-07-06 15:49:57 by xiaoma541
[Gaussian] 【讨论】如何计算单个金属原子在固体表面的吸附能 (0/803) 芝麻582 2010-07-06 2010-07-06 15:22:47 by 芝麻582
[Gaussian] 【求助】gaussian中的疑问 (6/735) yinlixian 2010-07-04 2010-07-06 11:23:06 by 马舒野
[ChemOff ] 【求助】画又小又清晰的图    ( 1 2 ) (11/1934) sand1314 2010-07-04 2010-07-06 11:20:02 by 马舒野
[量化图形 ] 【求助】求助一份如何使用GVIEW的说明说，最好是全面一点的。 (2/536) tangbaowei 2010-07-05 2010-07-06 09:03:43 by tangbaowei
[Gamess/ ] 【求助】帮我分析一下gamess计算得到的结果 (2/520) c20070626j 2010-07-03 2010-07-06 07:25:39 by snoopyzhao
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