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[热点] 国家级人才课题组招收2026年入学博士 无敌炫酷吊炸天 2026-01-29 刚刚
[NBO/AIM] 【求助】谁见过用NBO里的NLMO的文章 (0/645) tiechong 2010-07-17 2010-07-17 04:44:07 by tiechong
[Gaussian] 【求助】高斯的内存分配方式 (4/1572) 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 (3/915) xiaoxiao136 2010-07-11 2010-07-16 19:41:10 by jintongyin
[SAPT/AO ] AOMix软件 (3/899) 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) (7/1560) 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) (6/510) yjcmwgk 2010-06-16 2010-07-16 13:23:54 by 小红豆
[Gamess/ ] 【分享】GAMESS tutorials (3/912) 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 ) (14/1543) saradzj 2010-07-13 2010-07-15 22:48:39 by zhangmt
[Turbomo ] 【求助】orca计算过程中停止 (1/670) 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) (3/1644) 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？ (0/342) spring965 2010-07-15 2010-07-15 16:27:34 by spring965
[Gaussian] 【求助】gaussian频率计算误差 (0/301) zhanping 2010-07-15 2010-07-15 15:29:25 by zhanping
[Gaussian] 【讨论】做反应机理 (4/429) 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？ (1/539) liuxy861120 2010-03-28 2010-07-15 14:49:48 by winter617
[ADF/Dal ] 【求助】求助溶剂化计算 (1/413) 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 (1/300) yjcmwgk 2010-03-14 2010-07-15 10:29:01 by zmrright
[Gaussian] 【求助】初学gaussian中的运行问题 (8/595) zzti314 2010-07-10 2010-07-15 10:23:33 by 11shishui
[Gaussian] 【讨论】咨询计算化学投稿jacs (8/1879) 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) (9/711) 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 (0/526) ZJboy 2010-07-14 2010-07-14 23:29:20 by ZJboy
[其他] 【求助】LINUX下怎么往上翻页 (5/1184) tiechong 2010-07-14 2010-07-14 23:26:06 by abbott
[Gaussian] 【求助】HOMO 和LUMO能量 (2/686) sunlong650 2010-07-14 2010-07-14 21:29:49 by springxa
[Gaussian] 【讨论】关于荧光光谱的计算？ (5/1303) 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 (3/1153) 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？ (6/821) 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？ (4/580) 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 (5/1811) 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 (5/973) 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 (8/2411) 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 (4/756) 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 (4/1021) 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 (2/253) coolrainbow 2010-07-13 2010-07-13 22:03:16 by coolrainbow
[Gaussian] 【求助】计算错误 帮忙看看 (6/1061) ww1987 2010-07-05 2010-07-13 19:08:56 by beyondboyy
[Gaussian] 【求助】菜鸟急问！ (4/416) 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 (0/253) 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 ) (19/1669) 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？ (4/2059) kgwang112 2010-07-11 2010-07-13 10:06:03 by kgwang112
[Gaussian] 【求助】Mulliken 能否这么用？ (4/484) 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 (1/571) 172304 2010-07-04 2010-07-12 23:40:19 by ccyb
[Gaussian] 【求助】高斯安装的问题 (0/1549) tiramisu0217 2010-07-12 2010-07-12 23:38:18 by tiramisu0217
[Gaussian] 【求助】NICS计算 (0/557) 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 (1/259) zerozyz 2010-07-12 2010-07-12 17:26:22 by zhaoxia2501
[Gaussian] 【讨论】Gaussian并行 (4/620) zhengpc3505 2010-07-11 2010-07-12 16:46:51 by zhengpc3505
[Gaussian] 【求助】gaussian在linux上的安装 (0/202) 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 (6/546) 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) (22/1732) 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 (2/404) tiechong 2010-07-11 2010-07-12 10:02:51 by tiechong
[Turbomo ] 【求助】请教turbomole高手 (7/1457) zzl7337 2010-04-29 2010-07-12 08:49:13 by gyli
[ADF/Dal ] 【求助】关于DFT的泛函问题 (3/1338) 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 (0/182) 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 ) (15/2610) 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 (0/545) tangbaowei 2010-07-11 2010-07-11 09:15:11 by tangbaowei
[Molpro/ ] 【求助】请问个MCSCF的问题 (3/761) coolrainbow 2010-06-27 2010-07-11 03:57:05 by beefly
[其他] 【求助】求电子书：Modern Quantum Chemistry (1/335) 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? (0/235) sdjgdu 2010-07-10 2010-07-10 21:10:23 by sdjgdu
[Gaussian] 【求助】什么是全对称模式？ (1/404) 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 (2/356) crystalzjy 2010-07-09 2010-07-10 18:01:55 by crystalzjy
[Gaussian] 【求助】构象问题 (1/315) ww1987 2010-07-08 2010-07-09 19:45:45 by kekexiliwolf
[量化图形 ] 【求助】构型 (4/509) 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 (1/555) 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 (7/2028) zzti314 2010-07-09 2010-07-09 17:14:24 by 马舒野
[Gaussian] 【求助】Gaussian中限制性优化 (7/1729) gaozhen17 2010-07-08 2010-07-09 16:07:02 by ybyygu
[Gaussian] 【求助】想买高斯的问题 (3/504) 想飞的树 2010-07-09 2010-07-09 14:25:12 by abbott
[Gaussian] 【求助】milliken charge (0/213) 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 (1/482) 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 (0/273) 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 (2/910) 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 (1/329) 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 (1/374) 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？ (2/387) 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？ (4/547) flash8407 2010-07-07 2010-07-08 09:22:58 by zhangmt
[Gamess/ ] 【求助】GAMESS 中如何做 MRCI？谢谢！ (3/750) 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？ (1/804) 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？ (0/387) 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 (0/234) 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？ (2/428) 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 (1/756) 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) (1/438) 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。） (0/328) haiqinghaiha 2010-07-07 2010-07-07 17:23:15 by haiqinghaiha
[Gaussian] 【求助】g09如何指定内存 (8/1661) 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 (5/812) 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/ (3/1162) shinee 2010-07-06 2010-07-07 11:13:22 by xiaoma541
[量化图形 ] 【求助】振动频率问题 (2/356) 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 (2/450) tangbaowei 2010-06-28 2010-07-06 23:35:23 by xiaoma541
[Gaussian] 【求助】用Materials Studio和Accelrys Discovery Studio 进 (3/1373) sunlong650 2010-07-05 2010-07-06 18:33:18 by tangbaowei
[Gaussian] 【求助】读取CHK文件 (0/324) sunlong650 2010-07-06 2010-07-06 16:51:03 by sunlong650
[NBO/AIM] 【讨论】求助 (2/420) 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 (0/792) 芝麻582 2010-07-06 2010-07-06 15:22:47 by 芝麻582
[Gaussian] 【求助】gaussian中的疑问 (6/686) 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 ) (11/1832) 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。 (2/512) 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 (2/505) c20070626j 2010-07-03 2010-07-06 07:25:39 by snoopyzhao
[Gaussian] 【求助】咨询单点能计算采用优化计算时得出的结构和基组不能重复结果的问题 (3/1283) baiyang2000 2010-07-03 2010-07-06 04:38:46 by baiyang2000
[Gaussian] 【求助】关于能量问题 (4/680) yjshjb 2010-07-04 2010-07-06 00:23:02 by yjshjb
[量化新手 ] 【资源】量子化学相关重要书籍和文献 (评阅+5) (8/1637) hunanxiang 2010-01-01 2010-07-05 22:35:11 by 哭泣的luotuo
[Gaussian] 【求助】高斯输出的HOMO单位是什么 (8/5100) sand1314 2010-07-05 2010-07-05 21:45:37 by sand1314
[Gaussian] 【求助】高斯计算结果疑问 (0/169) liuxianlv 2010-07-05 2010-07-05 21:22:36 by liuxianlv
[Gaussian] 【求助】请问谁用过casscf扫描过势能面？ (0/328) shinee 2010-07-05 2010-07-05 20:57:56 by shinee
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