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    [热点] 售SCI一区文章,我:8.O.55.1.O.54,科目齐全,可伽急 7xHjyB3bAiwg 2026-10-25 刚刚
    [Gaussian] 【求助】NB too large for integers on this machine (2/2001) zhmj 2010-04-06 2010-04-06 18:05:41 by zhmj
    [Gaussian] 【讨论】homo-lumo 与电子得失的关系 (2/607) bingyi3 2010-04-06 2010-04-06 17:38:41 by zhou2009
    [其他] 【求助】有没有比较适合化学人看的固体物理? 12 (6/850) tran 2010-04-04 2010-04-06 17:26:53 by mgtswtzc
    [Multiwfn] 【求助】gsgrid 载入意外终止 (8/781) xuhu_11 2010-04-05 2010-04-06 16:43:37 by xuhu_11
    [Gaussian] 【求助】关于gaussian算的光谱的样品制备    ( 1 2 ) (10/840) shuo2008 2010-03-28 2010-04-06 15:54:48 by shuo2008
    [Gaussian] 【求助】10金币求助 (评阅-2) (3/454) jeanie163 2010-04-06 2010-04-06 15:51:57 by 307495921
    [Gaussian] 【讨论】HOMO-LUMO gap的大小和体系的哪个性质相关?    ( 1 2 ) (13/2019) zhangfq7112 2009-09-24 2010-04-06 15:30:03 by spring965
    [Gaussian] 【求助】Gaussian98计算自由态时的关键词? 10 (1/259) iamlongwei 2010-04-06 2010-04-06 12:11:34 by iamlongwei
    [Gaussian] 【求助】激发能 10 (0/247) onion007 2010-04-06 2010-04-06 10:06:44 by onion007
    [Gaussian] 【求助】红外光谱的理论归属 10 (2/438) 李子园 2010-04-06 2010-04-06 10:03:19 by liuyufei3087
    [Gaussian] 【求助】怎样比较ONIOM中的S-value是否合理 10 (0/405) liweiyi198 2010-04-06 2010-04-06 10:01:14 by liweiyi198
    [Gaussian] 【求助】CPHF: coupled perturbed Hartree-Fock (1/390) lihb734 2010-04-05 2010-04-06 08:46:56 by sculhf
    [其他] 【求助】xmgrace 3 (0/278) weixp2008 2010-04-05 2010-04-05 21:02:17 by weixp2008
    [Gaussian] 【求助】请问BSSE校正值是应该加在原来的结合能上吗 (3/648) kaluoyi2008 2010-01-28 2010-04-05 16:36:11 by gyli
    [Gaussian] 【求助】如何算键级bond order (我用的是Gaussian03) (7/1425) 学员5dMass 2010-04-01 2010-04-05 15:45:36 by ferlich
    [ADF/Dal ] 【讨论】请教:ADF的ZORA基组含义及用途 (2/549) wtscrystal 2010-04-02 2010-04-05 14:32:13 by yap1985
    [ADF/Dal ] 【分享】ADF2008及序列号 (评阅+2) (金币≥10)(3/259) lz830617 2009-06-04 2010-04-05 13:41:56 by 3867826
    [量化新手 ] 【求助】关于量化与电池材料的关系 (0/293) 昆昆的地盘 2010-04-05 2010-04-05 12:47:45 by 昆昆的地盘
    [量化图形 ] 【求助】图像 (2/317) 15200505003 2010-04-05 2010-04-05 11:52:22 by songlu152
    [其他] 【征文】“送牛迎虎”量子化学版、计算基础版、分子模拟版和第一性原理版有奖征文联合 (评阅+5) (2/413) yjcmwgk 2010-03-19 2010-04-05 10:31:04 by 鱼妃
    [ADF/Dal ] 【讨论】奇怪的ADF的pre-optimization (4/649) wtscrystal 2010-04-02 2010-04-05 08:20:29 by wtscrystal
    [量化图形 ] 【绘图】GV画异构体太麻烦,有其他画图程序更容易画出异构体然后导入GV中计算吗 (4/521) wzh上善若水 2010-04-02 2010-04-05 00:04:48 by priest2518
    [其他] 【求助】请教大家一个基础问题,感谢ing (7/758) qzhaosdu 2010-03-31 2010-04-05 00:00:50 by sigmax
    [Turbomo ] 【求助】谁有Turbomole4.9以上的版本给予分享~~ (5/758) handsome_yj 2009-12-08 2010-04-04 22:54:04 by 天空空
    [量化新手 ] 【求助】各位虫友,怎么计算修饰的二氧化硅的纳米球氨基的大体个数? (1/299) xukaiky 2010-04-04 2010-04-04 20:38:28 by yzcluster
    【求助】重金求助 怎么用内置在CS ChemOffice 2004中的MOPAC软件,用PM3法计算理化参� (评阅-5) (7/1052) lixiaolin530 2009-10-09 2010-04-04 19:37:24 by helloo
    [Gaussian] 【求助】矫正能量bsse (0/300) 求学者@凤子 2010-04-04 2010-04-04 16:08:55 by 求学者@凤子
    [Gaussian] 【求助】Gaussian09溶液中优化的问题 (4/791) pleasant1789 2010-03-02 2010-04-04 15:40:13 by fineren
    [Gaussian] 【求助】关于高斯03结构优化的问题 (2/316) out_go_ 2010-04-04 2010-04-04 12:11:18 by out_go_
    [Semi-em ] 【求助】优化兼频率计算1402报错怎么解决? (2/506) Hansongtao 2010-03-13 2010-04-04 09:14:58 by Hansongtao
    [版务] ************版主评阅线(此线下面的帖子斑竹已阅\上面的没阅)************    ( 1 2 3 4 5 6 .. 18 ) (金币≥65535)(170/1065) wuli8 2009-06-08 2010-04-04 07:43:59 by yjcmwgk
    [Gaussian] 【求助】关于共轭的问题 5 (0/374) wuhaigang 2010-04-02 2010-04-03 21:55:47 by wuhaigang
    [Gaussian] 【求助】求教:用g09计算分子溶剂化是出错! 6 (0/286) sparkhsl 2010-04-03 2010-04-03 21:40:28 by sparkhsl
    [其他] 【求助】请问Kinematic limit 在分子反应动力学中是什么? (0/256) 906980368 2010-04-03 2010-04-03 21:30:16 by 906980368
    [量化新手 ] 【转载】量子膜图像传感器技术面世,CMOS图像传感器或将成历史 (0/304) 谁主沉浮88 2010-04-03 2010-04-03 21:17:32 by 谁主沉浮88
    [其他] 【求助】求化学键能数据 3 (2/469) shalake 2010-03-30 2010-04-03 17:37:37 by LuPeng5366
    [Gaussian] 【求助】能不能用直角坐标优化 2 (2/323) 贾贾 2010-04-02 2010-04-03 16:20:54 by 贾贾
    [Gaussian] 【求助】噻吩、苯并噻吩和二苯并噻吩的电负性和绝对硬度 (1/500) 小裴 2010-04-03 2010-04-03 15:23:53 by ZDBWHZ
    【讨论】大家碰到过优化完给不出电子态的情况吗【Gaussian】 (1/299) yaowenzhi 2009-07-29 2010-04-03 14:56:33 by sunjibo120
    [其他] 【分享】盖茨基金会“探索大挑战”第五轮申请启动 (0/6) tgzxzqj 2010-04-03 2010-04-03 11:47:31 by tgzxzqj
    [ADF/Dal ] 【求助】求助一篇文献,我没有题目但其它的都有。帮帮忙,急! (6/523) random789 2010-04-02 2010-04-03 11:27:15 by random789
    [量化图形 ] 【求助】怎么用G-V画带电离子的结构? (6/670) 阿司 2010-03-01 2010-04-03 10:45:18 by 阿司
    [Gaussian] 【求助】如何计算分子的动力学直径 1 (0/499) sunzhiguo 2010-04-03 2010-04-03 09:33:42 by sunzhiguo
    [Gaussian] 【求助】电子密度计算 (8/1094) sunzhiguo 2010-01-25 2010-04-03 09:30:37 by sunzhiguo
    [Gaussian] 【求助】紧急求助关于HOMO和LUMO轨道组成    ( 1 2 ) (评阅+1) (10/1702) xiguatailan 2009-08-18 2010-04-03 09:06:14 by xiguatailan
    [Gaussian] 【求助】polar出现负值 (3/415) 求学者@凤子 2010-03-31 2010-04-03 08:34:49 by 求学者@凤子
    [Gaussian] 【求助】请问关于PW91PW91 (0/436) chenxiankai 2010-04-03 2010-04-03 08:22:06 by chenxiankai
    [个人文集] 精华I:  【zhou2009个人文集】关于分子中原子电负性与电荷 (30/11734) zhou2009 2009-10-13 2010-04-02 23:48:33 by 狼外婆
    [Gaussian] 【求助】—激发态的优化问题! (9/793) zhilv 2010-03-29 2010-04-02 21:54:20 by zhilv
    [NBO/AIM] 【求助】请教个NBO分析的问题 (3/435) qzhaosdu 2010-04-01 2010-04-02 21:24:36 by qzhaosdu
    [NBO/AIM] 精华I:  【讨论】某个原子的NBO电荷、Mulliken电荷……我认为这些原子电荷没有任何意义    ( 1 2 3 ) (评阅+6) (29/5638) yjcmwgk 2009-10-12 2010-04-02 20:25:45 by czyzsu
    [Gaussian] 【求助】这是什么意思啊 4 (2/436) haibo66878779 2010-04-01 2010-04-02 16:27:32 by yijianglan
    [Gaussian] 【讨论】III-v族量子点计算的进来多交流呀 (2/337) yijianglan 2010-04-01 2010-04-02 16:20:45 by yijianglan
    [Gaussian] 【求助】gaussianview中pbc关于晶体空间群的识别 4 (3/545) zhanping 2010-03-09 2010-04-02 16:04:16 by qzhaosdu
    [Gaussian] 【求助】急求linux g03(64位) 2 (1/306) 贾贾 2010-04-02 2010-04-02 15:57:33 by heyo_123
    [量化图形 ] 【求助】谁能分享一个非纳米盘的gaussview 5.08 ,非常感谢 (2/629) linxi1454 2010-04-02 2010-04-02 13:00:44 by zzy870720z
    [量化图形 ] 【求助】GuassView构造分子结构,导入到Guassian中出问题。 (5/845) siom5795 2009-12-25 2010-04-02 10:20:30 by gyli
    [量化图形 ] 【求助】计算结果在GV中的显示问题 (5/649) 李敏5033 2009-12-12 2010-04-02 09:44:51 by wzh上善若水
    [Gaussian] 【求助】GS计算对称性分子出现错误(AM1) (2/281) 阿司 2010-04-01 2010-04-02 09:15:45 by 阿司
    [Gaussian] 【求助】高斯输出文件放在哪里》? 4 (7/929) yanwuyu123 2010-03-17 2010-04-02 08:16:07 by gyli
    [Gaussian] 【讨论】说说gaussian用PCB的前途 (5/752) shuo2008 2010-03-30 2010-04-02 02:37:32 by qzhaosdu
    [Gaussian] 【求助】tddft计算激发态中的root=1的意思? (5/1391) panwenxiao 2010-04-01 2010-04-01 22:56:32 by beefly
    [版务] 【专家】量子化学版2-3月的专家奖励发放 (评阅+5) (9/614) yjcmwgk 2010-03-26 2010-04-01 17:37:04 by lihb734
    [Gaussian] 【求助】gaussian03中用SOS求极化率 (4/832) lihb734 2009-07-01 2010-04-01 17:33:15 by lihb734
    [Gaussian] 【求助】笛卡尔坐标转化成Z坐标 (6/857) liujodan 2010-03-30 2010-04-01 17:13:13 by liujodan
    [NBO/AIM] 【求助】在NBO分析中怎样才能把所有键信息都输出啊? (4/815) liweiyi123456 2009-11-03 2010-04-01 17:12:30 by qzhaosdu
    [ADF/Dal ] 【讨论】ADF问题请教!    ( 1 2 ) (14/1073) wtscrystal 2010-03-28 2010-04-01 16:28:20 by wtscrystal
    [Gaussian] 【求助】关于tddft中跃迁组合系数的阈值问题 (1/381) yjcmwgk 2010-04-01 2010-04-01 16:02:35 by yjcmwgk
    [Gaussian] 【讨论】技术流和idea流的讨论,回帖者奖励10-100金币,不要灌水    ( 1 2 3 4 ) (38/2252) yjcmwgk 2010-02-09 2010-04-01 15:47:45 by yijianglan
    [Gaussian] 【求助】tddft计算了一个体系的激发能量,怎么做其中S1,s2等等激发态的电荷差分密度图 (0/485) panwenxiao 2010-04-01 2010-04-01 14:29:00 by panwenxiao
    [其他] 【抓狂】遇到一个师妹,小卒疯了    ( 1 2 3 4 ) (33/2073) yjcmwgk 2010-03-14 2010-04-01 14:21:36 by wolfzhong
    [Gaussian] 【求助】oniom计算 8 (3/541) xiaoboy185 2010-04-01 2010-04-01 13:35:11 by heyo_123
    [量化图形 ] 【求助】请教高人有专门画同分异构体的软件吗 (8/1307) 子橙 2009-09-16 2010-04-01 11:32:48 by wzh上善若水
    [NBO/AIM] 【求助】用gaussian进行nbo分析时出现下面错误..... (5/857) tpp001 2009-11-14 2010-04-01 11:16:14 by zpppanda111
    [量化图形 ] 【求助】gaussivew中的IR 1 (4/561) zhaoxia2501 2010-03-31 2010-04-01 11:11:23 by zpppanda111
    [Gaussian] 【讨论】B3LYP与B3PW91的区别?    ( 1 2 ) (14/1760) majun04 2010-03-15 2010-04-01 10:34:10 by forestwolf9291
    [Gaussian] 【求助】激发态过渡态优化出现 L1014.exe错误 (6/1369) proton00 2010-03-29 2010-04-01 09:36:32 by fineren
    [Gaussian] 【讨论】请问DFT计算结合能的误差范围是多大 (5/2177) kaluoyi2008 2010-02-28 2010-04-01 00:21:37 by alick1102
    [Gaussian] 【讨论】gaussian计算团簇费米能级的确定 (QC强帖+1)(5/1060) panwenxiao 2010-03-31 2010-03-31 23:15:19 by yzcluster
    [Gaussian] 【求助】nmr计算出错求助 (0/326) 丛中笑 2010-03-31 2010-03-31 22:47:49 by 丛中笑
    [Gaussian] 【讨论】关于l502 3 (5/620) zhanping 2010-03-28 2010-03-31 22:05:37 by zhanping
    [其他] 【求助】求 玻尔传 5 (0/199) zhugenlin 2010-03-31 2010-03-31 21:59:59 by zhugenlin
    [其他] 【求助】如何证明并定量pi-pi相互作用?    ( 1 2 ) 33 (11/1538) hongchen973 2009-12-11 2010-03-31 21:40:33 by qzhaosdu
    [Gaussian] 【求助】激发态结构优化 4 (4/676) z6242948 2010-03-03 2010-03-31 20:46:07 by gyli
    [Gaussian] 【求助】Gaussian里:“温度修正值HT”是计算机计算出来的的哪一项,是不是热焓? (1/346) xiaoli5870 2010-03-31 2010-03-31 20:41:37 by xiaoli5870
    [Gaussian] 【讨论】做金属団簇的进来领BB 73 (3/527) zyr3365754 2010-03-31 2010-03-31 16:44:59 by zyr3365754
    [其他] 【讨论】讨论量子化学前景和热点?    ( 1 2 ) (12/1156) lmzhao 2010-03-24 2010-03-31 12:13:47 by alick1102
    [Turbomo ] 【求助】初学orca应该先看什么? (3/1262) yjcmwgk 2010-03-06 2010-03-31 08:57:11 by nwwolfchj
    [其他] 【分享】最近浏览了一下ACS的有机无机杂志 (1/327) tiechong 2010-03-30 2010-03-31 08:43:18 by bay__gulf
    [Gaussian] 【求助】如何改变Gaussionview3.0下的输入文件,使其用于Linux下计算? (3/498) beyondjun 2010-03-30 2010-03-31 00:55:28 by xjwang8621
    [量化新手 ] 【求助】普朗克常数的精确取值? (2/432) adong473 2010-03-30 2010-03-30 23:26:37 by adong473
    [版务] 投票:  [关贴]【讨论】【投票有奖】本版优秀版主评选    ( 1 2 ) (评阅+5) (18/976) csfn 2009-12-26 2010-03-30 22:18:07 by tangsw911
    [Gaussian] 【求助】做过渡态出现错误请求帮助 (0/201) liujodan 2010-03-30 2010-03-30 21:21:05 by liujodan
    [Gaussian] 【求助】supporting information中的晶体坐标转化为gaussian view能打开的 (5/587) zhangwc5020 2010-03-12 2010-03-30 19:58:21 by kingkanglee
    [量化图形 ] 【求助】GaussView5中怎么设置打开pdb文件时不加氢 3 (1/504) vallen 2010-03-30 2010-03-30 18:02:45 by jiewei
    [Turbomo ] 【求助】再次请教orca,关于自定义泛函,谢谢各位大侠 (1/943) yjcmwgk 2010-03-19 2010-03-30 13:36:01 by 天空空
    [Turbomo ] 【求助】关于orca的b3lyp和rijcosx的两个问题,谢谢各位高人 (2/2311) yjcmwgk 2010-03-18 2010-03-30 13:35:51 by lihb734
    [Turbomo ] [专家] 【分享】ORCA 群 欢迎大家加入 (评阅+2) (8/1505) ggdh 2009-09-03 2010-03-30 13:34:10 by psfan
    [其他] 【求助】生物活性数据 (1/210) 15200505003 2010-03-30 2010-03-30 13:31:46 by yalefield
    [Gaussian] 【放弃求助】高斯中smearing的设置 (3/808) rongxue6808 2010-03-29 2010-03-30 11:12:31 by Jasminer
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