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[热点] 有没有人能给点建议 深蓝的天空 2026-01-19 刚刚
[Gaussian] [已完结]激发态计算 (5/721) kingleaves 2011-12-22 2011-12-28 21:56:10 by tomhy
[Linux应 ] [已完结][关贴]rpm包安装，signature NOKEY问题 (1/363) hakuna 2011-12-27 2011-12-28 20:57:16 by hakuna
[Gaussian] [已完结][关贴]磁距怎么计算，拜求指教 (1/639) 伟明 2011-12-26 2011-12-28 15:38:56 by onlyhappy
[Gaussian] [已完结]请问在Gaussian计算中怎样考虑弱相互作用？    ( 1 2 3 ) (23/2815) helitrope 2011-11-04 2011-12-28 12:42:28 by zhangmt
[Gaussian] [已完结]过渡态    ( 1 2 ) (11/2026) 静水四叶草 2011-12-25 2011-12-28 12:00:25 by zhangmt
[Linux应 ] [已完结]linux条件下的高斯计算 (8/2002) lm214019 2011-10-26 2011-12-28 11:36:11 by nyzhaoyin
[Linux应 ] [已完结]改错命令 (2/698) lm214019 2011-12-06 2011-12-28 11:24:03 by MVP41
[量化新手 ] [已完结]求高手指导，三分子体系几何结构优化 (1/381) 虫尾巴 2011-12-27 2011-12-28 11:10:38 by 虫尾巴
[Gaussian] [已完结]K Zn 化合物能否用6-311+G（d,p）基组优化结构？ (1/394) 刘梦 2011-12-27 2011-12-28 09:42:27 by 雨晨田木
[Gaussian] [已完结]新手求问关于势能面柔性扫描的问题 (2/738) 爱克劳德殿 2011-12-25 2011-12-27 21:54:37 by 爱克劳德殿
[Gaussian] [已完结]三阶力常数 (0/1169) newton3915 2011-12-27 2011-12-27 21:03:21 by newton3915
[Gaussian] [已完结]两吥吩环面呈夹角的优化    ( 1 2 ) (11/1216) slay3 2011-12-23 2011-12-27 21:01:42 by oyljw
[Gaussian] [已完结]如何用GaussView搭建分子间氢键模型 (1/1967) tnfcqsl 2011-12-26 2011-12-27 20:51:08 by zhou2009
[Gaussian] [已完结]TZV(2d,2p)基组大小 (2/526) baoyuan6969 2011-12-22 2011-12-27 20:40:14 by baoyuan6969
[ADF/Dal ] [已完结]求助：ADF linux下面计算结构优化出错关机 (3/663) nh13 2011-12-26 2011-12-27 19:57:16 by nh13
[Gaussian] [已完结]td优化结构老是出现这些，一直不收敛·····求教大侠 (5/1352) Illusionist 2011-12-13 2011-12-27 16:29:18 by Illusionist
[Gaussian] [已完结]求问 坛子里下载的g03 E01版本现在可以运行了 但是。。。。 (3/493) nyzhaoyin 2011-12-26 2011-12-27 15:31:53 by aimonkey
[Gaussian] [已完结]这种图怎么做的 (2/542) 幽田双净 2011-12-19 2011-12-27 15:02:37 by sobereva
[Gaussian] [已完结]请教运用g03计算水相中化学反应焓的计算 (1/601) mjli 2011-12-27 2011-12-27 13:25:12 by mjli
[Gaussian] [已完结]求助吉大理化所的Gaussian软件 (5/1081) yanghm800327 2011-12-26 2011-12-27 10:25:08 by yqzhang6518
[Gaussian] [已完结]不知道这个现象正常吗 (1/235) nyzhaoyin 2011-12-27 2011-12-27 09:31:40 by abbott
[Gaussian] [已完结]双原子分子的anharmonic性质 (0/534) newton3915 2011-12-27 2011-12-27 09:27:51 by newton3915
[Gaussian] [已完结]求助关于DOS的问题 (8/961) 伟明 2011-11-23 2011-12-27 08:25:45 by 伟明
[Gaussian] [已完结]gaussian 09 做好输入文件后总是关联不上，总说找不到文件，请高手指点！    ( 1 2 ) (16/3267) luqin500 2011-12-21 2011-12-27 08:10:37 by zhang7311
[量化新手 ] [已完结]反铁磁耦合中的各种态 (3/781) dreamyeye 2011-12-26 2011-12-27 07:37:16 by yqzhang6518
[量化新手 ] [已完结]菜鸟求助：CH+的自旋多重度为多少？最好解释一下，谢谢！ (0/575) Lau_Yuen 2011-12-26 2011-12-26 20:56:58 by Lau_Yuen
[量化新手 ] [已完结]求助β(-2ω,ω,ω)和β(-ω,ω,0)中分量βx,βy和βz的求解表达式 (0/367) lixue510 2011-12-26 2011-12-26 16:18:59 by lixue510
[Gaussian] [已完结]Condensed to atoms (all electrons): (3/773) wyhzj1987 2011-12-23 2011-12-26 11:38:11 by wyhzj1987
[Gaussian] [已完结]H键计算键能 (0/623) phbgp 2011-12-22 2011-12-26 10:25:29 by phbgp
[Gaussian] [已完结]Gaussian 加电场遇到计算方法的困难 (0/505) liangshash 2011-12-26 2011-12-26 10:15:52 by liangshash
[其他] [已完结]求教：为什么有的原子核有自旋现象，有的没有？ (0/2552) Emmar8139 2011-12-26 2011-12-26 10:11:47 by Emmar8139
[量化新手 ] [已完结]各类近似密度泛函（LDA/GGA....等）的意义或优缺点。 (2/5579) gkf高 2011-12-24 2011-12-26 09:43:37 by yjcmwgk
[Molpro/ ] [已完结]molpro 运行出错，请教高手帮帮忙哈 (0/411) xinandaxue 2011-12-25 2011-12-25 15:52:13 by xinandaxue
[其他] [已完结]BSSE相关计算问题 (0/286) suiyitx 2011-12-21 2011-12-25 09:19:43 by suiyitx
[Molpro/ ] [已完结]CAS可以进行离子基态（D0）的构型优化吗？ (0/269) suosuosky 2011-12-22 2011-12-25 09:17:18 by suosuosky
[量化新手 ] [已完结]氧分子的薛定谔方程表达式以及各项的物理意义？ (0/589) herr77 2011-12-23 2011-12-25 09:16:26 by herr77
[Gaussian] [已完结]一个奇特的问题 求助一下 (2/343) nyzhaoyin 2011-12-24 2011-12-24 23:16:13 by beefly
[Gaussian] [已完结]求助 如何在Gaussian计算中对体系加外电场 (2/514) fengshiquan 2011-12-21 2011-12-24 22:31:30 by yumu0411
[Gaussian] [已完结]高斯求助 (5/611) ericlee99 2011-12-23 2011-12-23 15:46:18 by MVP41
[Gaussian] [已完结]Li Na K Zn 金属有机化合物能否用6-31G 基组？ (6/1583) 苏远亭 2011-12-23 2011-12-23 15:02:50 by jiewei
[量化新手 ] [已完结]关于在Linux集群上计算的问题 (2/478) hailiutu116 2011-12-23 2011-12-23 11:31:27 by 风间的记忆
[Gaussian] [已完结]金属卟吩电荷数 和 单电子数 怎么判断 (1/906) slay3 2011-12-22 2011-12-23 09:09:05 by zhou2009
[量化新手 ] [已完结]chk提取数据 (3/344) ldzh0531 2011-12-21 2011-12-22 22:49:32 by chuanan027
[Gaussian] [已完结]CP校正的必要性？ (8/1760) 亍寞 2011-05-27 2011-12-22 16:33:26 by baoyuan6969
[Gaussian] [已完结][关贴][急求]搜索过渡态时，基组选择对频率影响的问题 (5/1022) 慢三儿 2011-12-12 2011-12-22 15:44:57 by Jasminer
[Gaussian] [已完结]请教关于马库斯理论中的“转移积分”的计算问题~~~~~谢谢！！    ( 1 2 ) (10/1860) erinic 2011-09-01 2011-12-22 15:37:06 by 玉面小飞龙
[Gaussian] [已完结]在离子优化时，出现键的断裂 (6/955) wangxp-200806 2011-12-20 2011-12-22 12:16:33 by wolfzhong
[Gamess/ ] [已完结]NBO 5.0 on Gamess 2011编译出现的问题…… (6/855) 寒雨人生 2011-12-18 2011-12-22 11:50:10 by 寒雨人生
[Gaussian] [已完结]有关bsse校正 (4/845) hlq3175 2011-12-21 2011-12-22 10:33:54 by lxying
[Gaussian] [已完结]求助gauss view软件 (1/534) Jeremiad 2011-12-19 2011-12-22 00:01:33 by lyc2007
[Gaussian] [已完结]从ccdc那里所要的txt文件怎样转化为高斯计算用的gjf文件 (1/590) sunzhiguo 2011-12-21 2011-12-21 18:55:10 by jiewei
[Gaussian] [已完结]询问：gaussview中DFT/CAM-B3LYP基组设定问题 (1/1068) dxyan 2011-12-21 2011-12-21 15:19:38 by lihb734
[Gaussian] [已完结]氢键计算 (3/552) phbgp 2011-12-15 2011-12-21 15:12:04 by yzwyxnb
[其他] [已完结]含氟氢键的文章 (0/461) chaowen1314 2011-12-21 2011-12-21 11:53:15 by chaowen1314
[Gaussian] [已完结][关贴]求苯的分子轨道能级（molecular orbital binding energies for benzene） (8/1725) zhouman2012 2011-12-17 2011-12-21 10:01:24 by zhouman2012
[Gaussian] [已完结]OH radical frequency(OH基的振动频率) (0/332) Miracle922 2011-12-20 2011-12-20 22:44:07 by Miracle922
[Gaussian] [已完结]找过渡态几个大概有几类方法 (7/1244) ryxiao 2011-12-18 2011-12-20 21:53:25 by ryxiao
[Gaussian] [已完结]在linux系统下 打不开chk文件 (6/2515) beipiao616 2011-12-19 2011-12-20 19:38:23 by iconsdkxq7
[Gaussian] [已完结]氢键 (4/897) phbgp 2011-11-08 2011-12-20 15:53:59 by phbgp
[Gaussian] [已完结]请教有机盐类计算问题 (0/349) shishi722 2011-12-20 2011-12-20 10:49:55 by shishi722
[其他] [已完结][font=宋体]请问哪里可以查到Au(100),Pd(100)面的表面自由能[/font] (0/267) caiying.xx 2011-12-20 2011-12-20 10:14:59 by caiying.xx
[Gaussian] [已完结]最高占据轨道和最低占据轨道的能隙怎么算 (1/2241) 幽田双净 2011-12-19 2011-12-19 23:55:47 by 中科院苦行僧
[Multiwfn] [已完结]请教一个问题，multiwfn 软件是否可以作σ和pi ELF分析 (2/559) gjchang591 2011-12-19 2011-12-19 21:18:06 by gjchang591
[Gaussian] [已完结]gaussian能否进行动力学分析 (0/473) ldzh0531 2011-12-19 2011-12-19 21:10:05 by ldzh0531
[Gaussian] [已完结]求助氢键计算 (3/1359) 李东奇 2011-12-18 2011-12-19 20:38:02 by haiyingli
[Gaussian] [已完结]征人计算反应速率 (0/190) zhangzf01 2011-12-19 2011-12-19 18:59:40 by zhangzf01
[其他] [已完结]求momoFCF的安装步骤和软件，谢谢！ (4/710) redriverUU 2011-12-16 2011-12-19 14:55:48 by redriverUU
[其他] [已完结]Adsorption of NO on Au atoms and dimers supported on MgO(100): DFT studies (0/194) agoniago 2011-12-19 2011-12-19 13:44:37 by agoniago
[ADF/Dal ] [已完结]ADF算能量分解基组设置问题 (1/538) liuzhengjun0427 2011-12-18 2011-12-19 12:33:36 by cindylove
[Gaussian] [已完结]硬度 (0/193) fangjiang 2011-12-19 2011-12-19 11:17:27 by fangjiang
[Gaussian] [已完结]关于scan和TS的计算量 (0/541) luojin7653 2011-12-19 2011-12-19 11:02:15 by luojin7653
[量化新手 ] [已完结]1-己烯和环己烯 上双键的键级数据？ (0/748) 454924799 2011-12-19 2011-12-19 00:40:01 by 454924799
[Gaussian] [已完结]麻烦各位大侠帮我看看这个是什么问题造成的，小弟不胜感激 (4/1770) gujing136 2011-12-13 2011-12-18 21:00:58 by 409123976abc
[Gaussian] [已完结]请求高手的帮助！谢谢！ (1/208) wangchenju 2011-12-15 2011-12-18 20:59:57 by scottfreedom
[Gaussian] [已完结]同一个催化可逆反应，高斯计算反应速率常数，可否判断不同催化剂活性大小 (2/1243) liujodan 2011-12-06 2011-12-18 20:55:18 by meteoric30
[其他] [已完结]PCCP的word模板 (0/444) 快乐至上7868 2011-12-18 2011-12-18 18:00:28 by 快乐至上7868
[Gamess/ ] [已完结]量化文献报告求助 (3/1169) echo8976 2011-12-18 2011-12-18 16:08:28 by echo8976
[Gaussian] [已完结]gaussian计算完后有一个虚频 (2/609) luojin7653 2011-12-17 2011-12-18 14:55:48 by 冬天里的骄阳
[Gaussian] [已完结]寻找过渡态一直出错，焦头烂额中    ( 1 2 ) (13/1894) janetin 2011-11-03 2011-12-18 12:18:27 by zyj2005010
[量化新手 ] [已完结]A+B=C形式的反应寻找过渡态的困惑 (1/395) yueronly12 2011-12-18 2011-12-18 09:38:16 by dreamyeye
[NBO/AIM] [已完结]AIM如何截图啊 (3/708) wynli 2011-12-17 2011-12-18 09:17:21 by wynli
[量化图形 ] [已完结]请问是有两种PDB格式么？ (2/861) spearous 2011-12-17 2011-12-18 03:55:56 by spearous
[Gaussian] [已完结]CS2 计算freq时出现l510的错误，请高手指点 (1/492) 1035785633 2011-12-16 2011-12-17 20:37:39 by phys
[Gaussian] [已完结]求助激发态频率计算问题 (4/1014) hxq2592843 2011-12-16 2011-12-17 16:11:23 by mchen10
[Gaussian] [已完结]求教图片中字母的意义 (1/314) tccc123 2011-12-17 2011-12-17 15:00:46 by lihb734
[Gamess/ ] [已完结]提取HESSIAN计算后的结果(GAMESS_US) (1/532) fwang2011 2011-12-16 2011-12-17 02:41:15 by fwang2011
[量化新手 ] [已完结]ECD怎么确定绝对构型 (2/1433) chenrly 2011-12-13 2011-12-17 00:48:14 by chenrly
[量化新手 ] [已完结]基态构型opt优化后的结构并不是势能面上能量的最低点，这是为啥呀？ (5/1576) xcyqyz5233 2011-12-14 2011-12-16 16:53:24 by xcyqyz5233
[量化图形 ] [已完结]求助gaussian计算的ECD如何作图 (8/2249) furoc 2011-12-15 2011-12-16 16:03:36 by furoc
[Gaussian] [已完结]求 guassian 98 软体 (6/800) lyc2007 2011-12-14 2011-12-16 00:35:20 by lyc2007
[HyperCh ] [已完结]hyperchem得出的结果如何应用？ (0/533) cedar818 2011-12-15 2011-12-15 22:13:18 by cedar818
[Gaussian] [已完结]IRC出现"A mimimum has been detected on the LST pathway"错误 (0/482) jianqin 2011-12-15 2011-12-15 20:10:41 by jianqin
[Gamess/ ] [已完结]谁用GAMESS做过cutoff？跪求。 (1/420) kathy2008 2011-10-20 2011-12-15 19:59:46 by sdsp
[Gaussian] [已完结]高斯03计算发射光谱，最大发射波长怎么确定？ (2/662) lvjinru 2011-12-15 2011-12-15 18:33:15 by lvjinru
[Gaussian] [已完结]收敛的四个判据 (2/604) ldzh0531 2011-12-09 2011-12-15 18:02:50 by ldzh0531
[Gaussian] [已完结][关贴]【求助】高斯计算负一价阴离子自由基时，电荷还是自旋密度说明自由基反应更好一些。 (0/832) loovfnd 2011-12-15 2011-12-15 14:24:03 by loovfnd
[Gaussian] [已完结]【求助】高斯计算电荷时，什么方法计算的更准确些呢？有什么界定方法吗？ (2/603) loovfnd 2011-12-14 2011-12-15 14:21:33 by loovfnd
[Gaussian] [已完结]go3w 计算中的暂停功能 (1/410) luojin7653 2011-12-15 2011-12-15 12:49:24 by gmy1990
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