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[热点] 0710生物学求调剂！ 叙述文 2026-04-04 刚刚
[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 (3/1340) baiyang2000 2010-07-03 2010-07-06 04:38:46 by baiyang2000
[Gaussian] 【求助】关于能量问题 (4/722) 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) (8/1715) 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 (8/5152) sand1314 2010-07-05 2010-07-05 21:45:37 by sand1314
[Gaussian] 【求助】高斯计算结果疑问 (0/173) 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？ (0/332) shinee 2010-07-05 2010-07-05 20:57:56 by shinee
[量化图形 ] 【求助】如何使用GVIEW设置LAND2Z 和ECP (0/375) tangbaowei 2010-07-05 2010-07-05 20:14:46 by tangbaowei
[Gaussian] 【求助】关于加电场和加背景点电荷 (0/222) ter20 2010-07-05 2010-07-05 16:50:54 by ter20
[Gaussian] 【求助】金属与蛋白质混合溶液的计算 (5/579) fish_tank 2010-05-30 2010-07-05 16:23:20 by aHHH
[Gaussian] 【求助】请教高斯中一个固定原子位置的问题 (1/1437) 学员paSMd8 2010-07-03 2010-07-05 10:33:06 by ter20
[版务] 【其他】关于量子化学版的公共资料邮箱的密码问题    ( 1 2 ) (评阅+2) (18/1961) yjcmwgk 2009-12-10 2010-07-04 19:24:53 by 3867826
[Gaussian] 【求助】求助高斯03和电子版说明 (评阅+5) (1/214) jachielee 2010-07-04 2010-07-04 17:04:59 by zerozyz
[量化新手 ] 【求助】20金币，在gaussian或chemdraw 3D中如何输入二茂铁？？ (5/2151) jngy2001 2010-06-30 2010-07-04 12:03:02 by a349857460
[NBO/AIM] 【求助】请教有关NBO计算问题 (1/528) niuwenyu86 2010-06-30 2010-07-03 21:01:54 by ter20
[Gaussian] 【求助】构象互变都要经过一个过渡态吗    ( 1 2 ) (10/1196) 569480531 2010-05-26 2010-07-03 17:25:08 by ter20
[其他] 【其他】做理论，真叫好，绿色环保危险少    ( 1 2 ) (14/1045) coolrainbow 2010-06-09 2010-07-03 16:57:36 by zhaoxia2501
[Gaussian] 【求助】吸收光谱的溶剂化效应算法 (8/1791) WKP.1002 2010-06-02 2010-07-03 16:27:32 by WKP.1002
[Gaussian] 【讨论】计算一个多齿配体是否能与某一金属离子配位 (0/167) wanghanlu 2010-07-03 2010-07-03 12:09:57 by wanghanlu
[Gaussian] 【求助】怎样运用高斯软件里面的功能选项显示的是DOS桌面 (5/1378) tangbaowei 2010-07-01 2010-07-03 09:40:54 by tangbaowei
[Gaussian] 【求助】TD-DFT (5/843) yling10 2010-01-21 2010-07-03 09:16:02 by yling10
[Gaussian] 【求助】关于gaussian中的一个错误 (0/197) yinlixian 2010-07-02 2010-07-02 17:49:38 by yinlixian
[Gaussian] 【求助】请问高斯中怎样得到分子轨道中各原子轨道的组成 (4/2547) sllmnls 2010-06-29 2010-07-02 15:28:24 by Miracle922
[Gaussian] 【求助】win7 64bit gaussian能不能运行 (7/1403) sunlong650 2010-07-01 2010-07-02 13:04:44 by kekexiliwolf
[其他] 【调查】学第一性原理的请投票,看看谁跟你是一个专业的. (0/192) cenwanglai 2010-07-02 2010-07-02 10:55:35 by cenwanglai
[量化新手 ] 【求助】过渡金属配合物中金属价电子结构与稳定性 (2/449) atu0 2010-05-16 2010-07-02 09:39:18 by jxzhao
[其他] 【求助】CO (评阅-2) (5/475) 伊铮 2010-06-29 2010-07-02 08:48:35 by 伊铮
[Gaussian] 【求助】NICS计算 (2/764) ww1987 2010-07-01 2010-07-02 00:01:39 by ww1987
[Gaussian] 【求助】[求助]优化过渡金属和配体化合物时，配体与金属总是分离开，急求问原因 (4/793) stewart1922 2010-07-01 2010-07-01 18:25:07 by xjyuefan
[Gaussian] 【求助】问下光谱旋律 (2/525) coolrainbow 2010-06-29 2010-06-30 21:04:59 by coolrainbow
[Gaussian] 【求助】三重激发能和最低三重态能量有什么区别吗？ (2/621) zzl7337 2010-06-29 2010-06-30 16:49:32 by sphaeroides
[量化新手 ] 【求助】the theoretical branching ratios (1/214) cxc521 2010-06-29 2010-06-30 15:39:37 by tiancj
[Gaussian] 【讨论】基组影响大的弱作用体系    ( 1 2 ) (10/654) gothicfat 2010-06-14 2010-06-30 12:49:23 by gothicfat
[Gaussian] 【求助】弱相互作用的体系有哪些    ( 1 2 ) (12/1610) gothicfat 2010-06-04 2010-06-30 12:48:48 by gothicfat
[Gaussian] 【求助】大家遇到过这种情况没？我悲剧了。。。    ( 1 2 3 ) (评阅+10) (24/1686) qzhaosdu 2010-06-29 2010-06-30 09:29:49 by bay__gulf
[Gaussian] 【讨论】请问以下量化参数如何计算？ (4/1045) vigaryang 2010-06-08 2010-06-29 22:02:28 by chongchong11
[Gaussian] 【求助】linux下的g03的批处理shell脚本的问题 (4/1076) piaoxue001 2010-06-29 2010-06-29 21:12:15 by piaoxue001
[Gaussian] 【求助】TDDFT计算中基组的问题 (4/1447) lightme36 2010-06-28 2010-06-29 12:40:50 by zhangmt
[Gaussian] 【求助】出现"fd = 4 readwa-readm"时程序自动终止! (1/286) vividelife 2010-06-09 2010-06-29 07:53:57 by vividelife
[ChemOff ] 【求助】chem3D中怎样得到空间位置坐标值 (2/2234) 梦到内河 2010-06-28 2010-06-28 22:56:43 by recoli
[ChemOff ] 【求助】高手快来指点指点啊，计算时方法参数设置问题 (5/1395) noeyedragon 2010-06-24 2010-06-28 22:55:42 by sunhaitao
[NBO/AIM] 【求助】NBO方法计算的结果与理论的竟然完全相反是怎么回事呢？    ( 1 2 ) (12/1984) happyly3882 2010-05-14 2010-06-28 22:00:16 by beefly
[其他] 【求助】文献机组不懂求指导！ (4/703) 3867826 2010-06-27 2010-06-28 15:55:49 by recoli
[量化图形 ] 【讨论】画球棍模型软件 (5/5862) opticxmu 2010-06-18 2010-06-28 13:05:36 by ter20
[量化图形 ] 【求助】Gview里面很多结果打不开，是不是在结果分析中可以添加一些功能，如何添加 (3/447) tangbaowei 2010-06-25 2010-06-28 13:03:58 by ter20
[NBO/AIM] 【求助】nrt 错误信息 (1/398) sand1314 2010-06-26 2010-06-28 10:52:27 by sand1314
[量化图形 ] 【求助】谁有Gaussian view5.08版本的介绍 (2/366) tangbaowei 2010-06-24 2010-06-28 10:29:31 by tangbaowei
[Gamess/ ] 【讨论】GAMESS 中 ZMT 的对称性问题 (0/693) snoopyzhao 2010-06-28 2010-06-28 09:51:54 by snoopyzhao
[Gaussian] 【求助】对称性不对，不收敛 (2/618) caozf 2010-06-28 2010-06-28 09:31:32 by ter20
[Gaussian] 【求助】Gaussian09计算的ROA以及GView的打开文件问题 (1/559) peterman 2010-06-26 2010-06-28 00:16:00 by peterman
[Gaussian] 【求助】双金属计算 那位大哥做过？ (5/526) 3867826 2010-06-26 2010-06-27 21:23:29 by 3867826
[Gaussian] 【求助】原子范德华半径计算 (2/1319) xiaowu787 2010-06-27 2010-06-27 19:36:45 by xiaowu787
[Gaussian] 【求助】势能曲线扫描    ( 1 2 ) (16/1092) xiaowu787 2010-06-24 2010-06-27 15:53:09 by xiaowu787
[Gaussian] 【讨论】gaussian优化中对游离小分子的处理 (0/391) agou8888 2010-06-27 2010-06-27 15:48:17 by agou8888
[Gaussian] 【求助】红外（关键词Freq）和核磁（关键词NMR）的结果怎样分析 (1/910) 小小笑 2010-06-04 2010-06-27 10:59:51 by zhaoxia2501
[量化图形 ] 【求助】gaussview打开出现错误 (4/1348) 我思固我在 2010-05-28 2010-06-27 10:50:04 by liuzhengjun0427
[Gaussian] 【求助】菜鸟求知赝势基组 (3/1788) zzl7337 2010-04-30 2010-06-27 09:54:21 by donghua397
[量化新手 ] 【讨论】四甲基硅烷对称性到底是啥？ (4/984) snoopyzhao 2010-06-26 2010-06-26 22:00:20 by snoopyzhao
[量化图形 ] 【求助】Gview里面的势能曲线如何打开的 (4/634) tangbaowei 2010-06-25 2010-06-26 20:51:24 by ter20
[Gaussian] 【求助】静电势参数计算 (1/570) shaojp808 2010-06-26 2010-06-26 19:00:25 by sobereva
[NBO/AIM] 【求助】nbo 5.0 官方手册 (3/821) sand1314 2010-06-26 2010-06-26 17:07:10 by sand1314
[Gaussian] 【求助】linux系统下gaussian计算 (4/1204) sunlong650 2010-06-26 2010-06-26 16:13:11 by hzfish
[其他] 【求助】switch-NLO (1/368) sunxiuxin 2010-06-25 2010-06-26 15:38:03 by sunxiuxin
[Gaussian] 【求助】NMR (1/304) zhaoxia2501 2010-06-25 2010-06-26 11:01:16 by zhaoxia2501
[量化图形 ] 【求助】我怎么不能保存动画？    ( 1 2 ) (12/1275) fanchen021 2010-01-14 2010-06-26 10:28:31 by ter20
[量化图形 ] 【求助】windows7下的gaussianview (4/1181) jhliyi 2010-06-15 2010-06-26 10:19:46 by ter20
[Gaussian] 【求助】gaussian09的.fchk文件读取错误 (1/536) ter20 2010-06-26 2010-06-26 09:59:02 by ter20
[Gaussian] 【求助】共面问题 (2/911) ww1987 2010-06-25 2010-06-26 02:10:02 by zhangmt
[NBO/AIM] 【求助】natural bond order    ( 1 2 ) (11/1392) sand1314 2010-06-23 2010-06-26 00:20:28 by sand1314
[其他] 【讨论】电子结构的作用？ (评阅+2) (1/354) 375642546 2010-06-25 2010-06-25 17:29:39 by 375642546
[其他] 【求助】二茂铁的内坐标怎么写————急求 (3/502) dundun1011 2010-06-22 2010-06-25 14:31:29 by yyx19840628
[其他] 【讨论】非线性光学的纯理论文章投稿 (2/443) lengyan2723 2010-06-24 2010-06-25 10:59:03 by linhua0402313
[量化图形 ] 【求助】在Gaussian03所带的练习和例题中所得计算在Gview3.07版本中打不开是怎么回事 (0/247) tangbaowei 2010-06-25 2010-06-25 10:52:06 by tangbaowei
[Gaussian] 【讨论】计算NOx在分子筛的反应机理基本步骤 (0/161) tangbaowei 2010-06-25 2010-06-25 10:48:32 by tangbaowei
[Gaussian] 【求助】Bad dimensions in UnPcck. (0/169) 569480531 2010-06-25 2010-06-25 10:07:32 by 569480531
[Gaussian] 【求助】优化结果 (7/1155) caozf 2010-06-13 2010-06-25 09:09:15 by 250260882
[Gaussian] 【求助】Gaussian输出的时候分子方向可不可以不沿z轴啊 (5/779) yeliya201 2010-06-23 2010-06-24 22:57:07 by qzhaosdu
[其他] 【讨论】linux 技巧：使用 screen 管理你的远程会话 (评阅+2) (8/978) erylingjet 2010-06-23 2010-06-24 22:24:26 by bay__gulf
[Multiwfn] 【理论】zhou2009原创的6个教程    ( 1 2 ) (评阅+2) (11/2781) yjcmwgk 2009-10-14 2010-06-24 21:46:52 by fanyongming
[NBO/AIM] 【求助】NBO轨道分析中的Donor和Acceptor (4/1711) ZCY2009 2010-04-28 2010-06-24 20:13:45 by niuwenyu86
[Gaussian] 【讨论】关于GaussSum得到的DOS (6/976) sculhf 2010-04-20 2010-06-24 15:55:57 by 贾贾
[Gaussian] 【求助】gaussian 紫外红外结果处理 (0/540) caozf 2010-06-24 2010-06-24 15:55:35 by caozf
[Gaussian] 【求助】CIS和TDDFT比较 (4/1597) qwerasdf2783 2010-06-21 2010-06-24 10:20:18 by yling10
[Gaussian] 【求助】Small interatomic distances encountered (0/1800) oldelf 2010-06-24 2010-06-24 09:59:49 by oldelf
[Gaussian] 【求助】计算机的内存扩展到了8GB还是不能用CCSD（T）方法计算算单点能，怎么回事呢？    ( 1 2 ) (13/1856) happyly3882 2010-06-23 2010-06-24 08:05:03 by suntao1982
[Gaussian] 【求助】如何改变初始波函数猜测 (1/702) iacwj03 2010-06-23 2010-06-23 22:31:55 by beefly
[Gaussian] 【求助】请问 基态和激发态的 原子电荷是怎么计算出来的？ (1/400) sunhaitao 2010-06-21 2010-06-23 20:41:26 by quantum999
[Molpro/ ] 【求助】诚心请教Molpro中活化空间的设置方法 (3/1275) coolrainbow 2010-06-21 2010-06-23 19:02:57 by tiancj
[Gaussian] 【求助】关于虚频的几个问题 (1/591) piaoxue001 2010-06-23 2010-06-23 17:27:45 by coolrainbow
[Gaussian] 【求助】IRC的输入命令 (5/803) qijihaiyu 2010-06-05 2010-06-23 17:09:10 by 20902006
[Gaussian] 【求助】gaussian 03能不能使用09产生的CHK文件 (2/380) tiechong 2010-06-23 2010-06-23 16:48:12 by ybyygu
[其他] 【讨论】求助 (0/188) 大水牛3377 2010-06-23 2010-06-23 15:23:30 by 大水牛3377
[Gaussian] 【求助】画图 (3/366) sunlong650 2010-06-23 2010-06-23 11:53:57 by Cybertron
[Gaussian] 【求助】关于scan (6/981) maxinyan09 2010-06-22 2010-06-23 11:09:55 by forestwolf9291
[Gaussian] 【求助】如何处理极化率数据 (5/1120) 贾贾 2010-06-21 2010-06-22 21:19:46 by haijunniu
[Gaussian] 【求助】gaussian计算时，自旋密度的理解？ (1/711) lixue510 2010-06-22 2010-06-22 20:50:44 by yjcmwgk
[Gaussian] 【求助】IRC跑着9999错误了？ (0/181) 20902006 2010-06-22 2010-06-22 17:25:00 by 20902006
[其他] 【求助】HOMO，HOMO-1，HOMO-2的区别 (4/3906) yumou01 2010-06-22 2010-06-22 17:22:36 by noeyedragon
[Gaussian] 【求助】irc曲线问题 (3/687) 250260882 2010-06-17 2010-06-22 13:15:39 by 3867826
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