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[热点] Materials Today Chemistry审稿周期 影66 2026-01-17 刚刚
[Gaussian] [已完结]MM分子力场优化金属配合物的参数怎样解决 (0/347) wangnali 2013-05-19 2013-05-19 20:04:14 by wangnali
[Gaussian] [已完结]请教关于利用高斯计算电子转移反应 (2/1862) abraham89 2013-05-17 2013-05-19 13:43:14 by abraham89
[Gaussian] [已完结]为什么打开fchk文件GV会死掉 (2/279) lltyy 2013-05-14 2013-05-19 12:56:15 by dai_shen844
[Molpro/ ] [已完结]关于Omega态的离解极限 (0/317) yw_fish 2013-05-16 2013-05-19 09:06:56 by yw_fish
[Gaussian] [已完结]MC-QCISD单点能校正出现问题 (0/234) ping_liu 2013-05-17 2013-05-19 09:06:04 by ping_liu
[量化图形 ] [已完结]求助：windows下Molden的使用 (0/886) hongpuaiwa 2013-05-17 2013-05-19 09:04:39 by hongpuaiwa
[Gaussian] [已完结]吸收光谱中最大吸收光谱的调试 (0/281) 喻儿在线 2013-05-17 2013-05-19 09:04:10 by 喻儿在线
[Turbomo ] [已完结][关贴]TmoleX画轨道出图分辨率才96？怎么用POV-ray？ (0/1086) forever1706 2013-05-18 2013-05-19 09:03:32 by forever1706
[Gaussian] [已完结]求关于单重激发态反应的文献 (0/216) ljf7768 2013-05-18 2013-05-18 17:46:41 by ljf7768
[Gaussian] [已完结]Gaussian计算ECD作图公式中E代表什么意思？不是Ei，是E    ( 1 2 ) (10/2563) fudanliutao 2013-05-16 2013-05-18 15:48:18 by fudanliutao
[Gaussian] [已完结]翻一下这两句话吧~ (1/272) love18011 2013-05-18 2013-05-18 13:57:15 by dai_shen844
[Gaussian] [已完结]能否用Gaussian来计算已知化学分子的波函数，或者计算原子核减去屏蔽电子后的电荷？ (2/373) FeichaoFu 2013-05-15 2013-05-18 10:57:19 by yongleli
[Gaussian] [已完结]审稿意见 (1/405) zhoulm338 2013-05-17 2013-05-18 08:32:15 by kaegi
[Gaussian] [已完结]用高斯软件如何计算Kohn-Sham轨道能级 (3/1622) amosao 2013-05-17 2013-05-18 08:26:40 by amosao
[Gaussian] [已完结]计算吸收光谱与实验结果相差100nm，求助！    ( 1 2 ) (12/1809) 喻儿在线 2013-01-16 2013-05-18 08:07:57 by 侠客山庄
[其他] [已完结]元素的第一电子亲和能 数据 (1/2500) t13340033021 2013-05-17 2013-05-17 21:15:42 by luojin7653
[Gaussian] [已完结][关贴]求Gaussian 09 Revision: D.01 或C.01( for linux x86_64) (8/3009) haoguoyu 2013-05-10 2013-05-17 18:54:12 by 何飘同学
[Gamess/ ] [已完结]求助羰基氧化物的自旋多重度 (4/761) wind2275 2013-05-08 2013-05-17 14:54:15 by wind2275
[Gaussian] [已完结]高斯批处理文件    ( 1 2 ) (15/1880) ldzh0531 2013-01-10 2013-05-17 14:25:32 by luckone2013
[Gaussian] [已完结]B3LYP方法能否跳过优化过程？ (3/436) lysincerely 2013-05-16 2013-05-17 11:53:18 by 亍寞
[量化图形 ] [已完结]关于GV的对称性矛盾问题 (5/978) skysky112211 2013-05-13 2013-05-17 09:39:33 by zhouwohua
[Multiwfn] [已完结]wfn文件获取出错 (4/872) zml2009 2013-05-16 2013-05-17 09:31:33 by zml2009
[Gaussian] [已完结]量化前沿研究，去哪个网站了解？ (4/1220) 小窗夜梦 2013-05-14 2013-05-17 08:17:06 by yalefield
[Gaussian] [已完结]关于高斯NLO输出文件中分量计算原理 (0/392) 思雨G十年 2013-05-17 2013-05-17 08:06:35 by 思雨G十年
[Gaussian] [已完结]高斯软件中QST方法的全称是什么？ (4/1071) lizy715 2013-05-16 2013-05-16 15:21:20 by t13340033021
[Gaussian] [已完结]gaussian软件运行错误 (9/1195) buct234 2013-04-08 2013-05-16 15:16:34 by buct234
[NBO/AIM] [已完结]计算错误：writing a wfn file to **** ? (1/585) 小窗夜梦 2013-05-16 2013-05-16 14:45:26 by sobereva
[Gaussian] [已完结]G09优化过渡态 (1/411) wangsihang 2013-05-15 2013-05-15 20:06:56 by dai_shen844
[量化图形 ] [已完结]关于GaussSum无法出图的问题，朋友的电脑上能出，我的电脑上不行    ( 1 2 ) (11/1308) 依然怜悯 2013-03-21 2013-05-15 20:05:56 by yegui808095
[Gaussian] [已完结]用高斯怎么计算back-bonding interaction (3/1536) zhuzunwei 2013-04-23 2013-05-15 14:27:54 by zhuzunwei
[Multiwfn] [已完结]关于NBO轨道 (2/1362) klaus1987 2013-05-14 2013-05-15 09:58:24 by klaus1987
[Gaussian] [已完结]期刊求助 (1/365) zhoulm338 2013-05-14 2013-05-14 20:46:13 by stalart
[Gaussian] [已完结][关贴]请问在进行高斯计算的时候基组的选择原则是什么？ (1/2463) anmin0127 2013-05-14 2013-05-14 20:43:30 by stalart
[Gaussian] [已完结]提交任务之后，用llq命令寻找之后发现没有任务，这是怎么回事？ (0/246) gx174215 2013-05-14 2013-05-14 13:51:16 by gx174215
[ADF/Dal ] [已完结][关贴]求adf软件和licence (2/1120) lhb19882003 2013-05-13 2013-05-14 12:27:35 by lhb19882003
[Gaussian] [已完结]应用3-21g计算成功后再次使用6-31G计算总是显示L103报错，求解决方法 (9/1366) peakwang 2013-05-08 2013-05-14 11:37:51 by peakwang
[Multiwfn] [已完结]轨道太多时，怎么更好的处理cda的结果？ (1/484) mcv 2013-05-13 2013-05-14 00:14:09 by sobereva
[Gaussian] [已完结]Ba 2+ (H 5 Azacryptand[2.2.2] – )Na – ·2MeNH 2晶体结构图 (0/392) 小麦mavis 2013-05-13 2013-05-13 20:34:17 by 小麦mavis
[其他] [已完结]求助一道题，谢谢！ (1/273) 寒雨人生 2013-05-13 2013-05-13 20:08:49 by gergod
[Gaussian] [已完结]IRC在Gaussian View里面不能运行 (3/609) ping_liu 2013-05-12 2013-05-13 12:03:44 by ping_liu
[Gaussian] [已完结]gaussian 09 scan (3/990) 笨笨熊2号 2013-05-11 2013-05-13 11:17:16 by 笨笨熊2号
[Gaussian] [已完结]求解高斯分子说明部分的原子位置参数怎么得到 (2/345) 597620284 2013-05-11 2013-05-13 10:34:29 by klaus1987
[文章故事] [已完结]微观动力学简单性原理有谁听说过？ (0/1384) 科研小菜 2013-05-13 2013-05-13 09:46:57 by 科研小菜
[Gaussian] [已完结]自由基优化问题 (8/1019) 119243775 2013-05-10 2013-05-13 09:19:34 by 119243775
[量化图形 ] [已完结]gaussian画图 (2/859) 飞天熊 2013-05-10 2013-05-13 09:12:25 by 飞天熊
[Gaussian] [已完结]Guass09错误分析 (6/1217) 乍遐乍迩 2013-05-11 2013-05-13 07:59:22 by ZZU2011
[Gaussian] [已完结]求解：高斯计算芳胺不共平面    ( 1 2 ) (10/1015) xpyp 2013-05-12 2013-05-12 23:42:25 by dreamyeye
[Gaussian] [已完结]优化中间体络合物 (0/288) ping_liu 2013-05-12 2013-05-12 11:26:43 by ping_liu
[Gaussian] [已完结]一篇文献里，HOMO (2a1')里2是啥意思啊？homo是最高占据态... (5/1174) liuguqin 2013-05-11 2013-05-12 07:50:01 by lihb734
[其他] [已完结]关于高聚物的分子描述符 (1/806) bemy1004 2013-05-11 2013-05-12 06:14:38 by hakuna
[其他] [已完结]T1 diagnostics (1/306) 晨曦2009127 2013-05-11 2013-05-12 02:54:23 by sobereva
[Gaussian] [已完结]高斯 NtrErr Called from FileIO.错误。优化可完成频率计算失败，求指教!! (7/2776) ifree 2012-06-27 2013-05-11 14:19:44 by ifree
[Gaussian] [已完结]N和H之间形成氢键，氢键键长的范围是多少 (3/3348) wangnali 2013-05-09 2013-05-11 02:59:00 by agent99
[Gaussian] [已完结]Error in generated initial guess (0/929) mcv 2013-05-09 2013-05-10 18:34:14 by mcv
[Gaussian] [已完结]怎么计算 atomic spin density (4/2191) 2011210079 2013-05-07 2013-05-10 15:33:48 by 2011210079
[Linux应 ] [已完结]经优化过的TiO-（C6H5Cl）算ccsd（t）单点能 一计算就出现core dumped (1/505) yeah?踡an 2013-05-10 2013-05-10 14:59:53 by yeah?踡an
[Gamess/ ] [已完结]Gamess中的CCSD(T)不能计算开壳层分子怎么办？ (0/512) fooo 2013-05-10 2013-05-10 14:58:10 by fooo
[Gaussian] [已完结]gaussian频率计算问题 (6/880) wangsihang 2013-05-09 2013-05-10 10:58:14 by wangsihang
[Gaussian] [已完结]单点能 (2/472) cj陈娇 2013-03-11 2013-05-10 10:37:14 by marson
[Gaussian] [已完结]高斯求助 (4/453) 零度雨 2013-05-09 2013-05-10 10:35:29 by marson
[Gaussian] [已完结]组建cluster (4/579) nyzhaoyin 2013-05-07 2013-05-10 10:33:15 by gongyiweimu
[NBO/AIM] [已完结]NBO数据，应怎样分析？ (1/2044) 小窗夜梦 2013-05-10 2013-05-10 10:31:37 by marson
[量化新手 ] [已完结]Dmol3 计算中加外力的情况 (0/194) 懒羊羊Q 2013-05-10 2013-05-10 09:51:18 by 懒羊羊Q
[Gaussian] [已完结]大家帮我看看这样分析对没？ (5/640) 婷婷-啦啦 2013-05-09 2013-05-10 03:58:17 by agent99
[Molpro/ ] [已完结]ANO-RCC-VQZP基组信息 (3/1262) xokcsgy 2013-04-09 2013-05-09 20:24:14 by fmklz
[Gaussian] [已完结][关贴]急求！配合物在高斯09中怎么画，基组怎么设置。 (5/1338) 袁欢 2013-04-06 2013-05-09 18:03:06 by 袁欢
[Gaussian] [已完结]关于轨道能隙 (0/239) 2011210079 2013-05-09 2013-05-09 15:12:08 by 2011210079
[Gaussian] [已完结]想问问酞菁铜的自旋多重度是多少？如果电荷为0的话多重度是不是只能是1？ (0/620) 448112596 2013-05-09 2013-05-09 14:10:05 by 448112596
[Gaussian] [已完结]结构优化 求疑惑解答 (1/304) 小窗夜梦 2013-05-04 2013-05-09 10:39:28 by sjc947440689
[Gaussian] [已完结]成键问题 (1/289) lmingshu 2013-05-05 2013-05-09 10:37:08 by sjc947440689
[量化新手 ] [已完结]0基础，想做计算，望高手指点！ (5/1195) xgzyouyoucao 2013-05-07 2013-05-09 10:33:16 by sjc947440689
[ADF/Dal ] [已完结]TOTALENERGY和ZORA的问题 (4/993) 一抹秋红 2013-05-07 2013-05-09 08:40:43 by wangf44
[量化新手 ] [已完结]有没有哪位高手知道碱性品红和亚硫酸钠是如何反应的？机理是怎样的？急想知道，谢谢    ( 1 2 ) (11/2230) ztl19780124 2012-04-24 2013-05-09 05:08:33 by ztl19780124
[Gaussian] [已完结]求助PBEPBE的相关知识资料！！！    ( 1 2 ) (10/2259) 312080310 2013-05-04 2013-05-09 02:44:46 by yongleli
[Gaussian] [已完结]用Gaussian怎么计算亲核性 (1/1330) gcz952849979 2013-05-08 2013-05-09 00:12:47 by sobereva
[Gaussian] [已完结]投稿123 (0/210) zhoulm338 2013-05-08 2013-05-08 20:08:19 by zhoulm338
[其他] [已完结]Cp4V4(CO)n (n=2,3,4,5,6) 的实验值或者理论值的文献 (0/228) Andsharia 2013-05-08 2013-05-08 17:10:37 by 赵红霞
[Turbomo ] [已完结]ORCA 无法载入输入文件 (0/380) pscox 2013-05-08 2013-05-08 13:57:53 by pscox
[其他] [已完结]谁能用CCDC查该分子的数据？ (0/263) Andsharia 2013-05-08 2013-05-08 11:40:02 by 赵红霞
[Molpro/ ] [已完结]Lquant命令如何放在计算卡中？ (2/739) yw_fish 2013-04-20 2013-05-08 11:12:31 by fmklz
[Gaussian] [已完结]Gaussian计算苯扎贝特分子的最小能量化 (0/183) neijtczjh 2013-05-08 2013-05-08 10:35:26 by neijtczjh
[NBO/AIM] [已完结]AIM2000读取wfn文件出现错误：error in CO-value (4/1354) 小窗夜梦 2013-05-06 2013-05-08 10:25:21 by sobereva
[量化图形 ] [已完结]如何改变accelrys DS Visualizer背景颜色 (1/1275) major016 2013-05-07 2013-05-08 10:11:29 by yongleli
[Gaussian] [已完结]怎么到高斯log文件里找阈值参数 (1/260) ymxx 2013-05-07 2013-05-07 22:47:59 by gmy1990
[Gaussian] [已完结]有关gaussian计算分子轨道能级    ( 1 2 ) (15/2589) celine蔡 2013-04-25 2013-05-07 18:31:40 by celine蔡
[Gaussian] [已完结]装rtel6.0不知道装什么版本的好？桌面版还是工作站，还是服务器？我是自己私人用的。    ( 1 2 3 ) (21/1349) ztl19780124 2013-05-04 2013-05-07 17:11:02 by ztl19780124
[Gaussian] [已完结]QR-DFT 和 MCSCF+CI是什么方法 (2/463) 会飞的种子 2013-05-06 2013-05-07 11:11:42 by 迷茫的小飞侠
[量化新手 ] [已完结]两分子体系的波函数 (0/240) oyezzy 2013-05-07 2013-05-07 10:40:25 by oyezzy
[Gaussian] [已完结]gaussian计算的NMR结果如何拟合成NMR曲线 (0/983) utility 2013-05-07 2013-05-07 10:35:20 by utility
[文章故事] [已完结]求Adsorption of oxygen molecular on pristine and defected SiC nanotubes原文 (0/378) 4212feng 2013-05-07 2013-05-07 10:30:08 by 4212feng
[Gaussian] [已完结]科普重排这个东西机理怎么算。。。。。。 (6/1067) 亍寞 2013-04-28 2013-05-07 07:58:55 by 亍寞
[Gaussian] [已完结]求助关于b3Lyp和bp86算法的介绍，越详细越好，谢谢 (0/564) beyond驹 2013-05-06 2013-05-06 22:16:05 by beyond驹
[Gaussian] [已完结]gaussian中自由基 怎样表示？ (4/2897) wofjg2008 2013-05-06 2013-05-06 11:43:27 by wofjg2008
[Gaussian] [已完结]求助关于AlnPt、AlnNi、AlnPd、AlnZr团簇的相关文献 (0/265) zxpersist 2013-05-06 2013-05-06 10:19:02 by zxpersist
[Gaussian] [已完结][关贴]怎样用gaussian算如图的偶极距与角度 (0/415) hongrenchen 2013-05-06 2013-05-06 09:46:43 by hongrenchen
[Gaussian] [已完结]求解气相下自由能的计算 (2/689) keaiweiwei 2013-04-10 2013-05-06 09:11:08 by zt_chem
[Gaussian] [已完结]【求助】用Gauss算A+B=C反应的Gibbs自由能变 (9/1673) kaluoyi2008 2013-01-23 2013-05-06 06:18:30 by zt_chem
[Gaussian] [已完结]高斯计算：想算Pt(CO)n,n=1-6化合物中的羰基频率、超共轭、pai反馈，怎么做？ (6/1128) 小窗夜梦 2013-04-19 2013-05-05 23:53:51 by wolfzhong
[Gaussian] [已完结]求助如何画静电势的图 (5/3226) wozecheng 2013-05-02 2013-05-05 21:23:15 by wozecheng
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