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[热点] 售一区SCI文章T0P，我:8O.551.O54,科目全,可十急 1uaZt2kAZj2S 2026-11-01 刚刚
[量化新手 ] 氢原子的弥散函数 (4/1555) dreamyeye 2011-12-18 2011-12-20 00:43:49 by dreamyeye
[Gaussian] [已完结]最高占据轨道和最低占据轨道的能隙怎么算 (1/2367) 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 (2/663) 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 (0/538) ldzh0531 2011-12-19 2011-12-19 21:10:05 by ldzh0531
[Gaussian] [已完结]求助氢键计算 (3/1658) 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 (0/240) 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！ (4/942) 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 (0/242) 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 (1/605) liuzhengjun0427 2011-12-18 2011-12-19 12:33:36 by cindylove
[Gaussian] [已完结]硬度 (0/229) 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 (0/586) 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？ (0/795) 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 (4/2119) 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！ (1/271) 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 (2/1538) liujodan 2011-12-06 2011-12-18 20:55:18 by meteoric30
[其他] [已完结]PCCP的word模板 (0/510) 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 (3/1484) 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 (2/701) 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 ) (13/2432) 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 (1/480) yueronly12 2011-12-18 2011-12-18 09:38:16 by dreamyeye
[NBO/AIM] [已完结]AIM如何截图啊 (3/898) 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？ (2/1005) 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 (1/622) 1035785633 2011-12-16 2011-12-17 20:37:39 by phys
[其他] 在acknowledge里很想致谢小木虫    ( 1 2 3 4 ) (评阅+5) (38/4122) yjcmwgk 2011-11-26 2011-12-17 18:43:20 by 寒雨人生
[Gaussian] [已完结]求助激发态频率计算问题 (4/1360) 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 (1/369) 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) (1/640) 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 (2/1519) 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？ (5/2102) xcyqyz5233 2011-12-14 2011-12-16 16:53:24 by xcyqyz5233
[其他] coolrainbow专家，我好嫉妒你 (8/1259) 375642546 2011-12-15 2011-12-16 16:10:45 by 飘逸110
[量化图形 ] [已完结]求助gaussian计算的ECD如何作图 (8/2684) furoc 2011-12-15 2011-12-16 16:03:36 by furoc
[Gaussian] [已完结]求 guassian 98 软体 (6/896) 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？ (0/609) cedar818 2011-12-15 2011-12-15 22:13:18 by cedar818
[Gaussian] 谁有各原子轨道半径数据+如何确定某元素的自旋多重度？ (3/1761) littledwarf 2011-12-14 2011-12-15 20:29:58 by hongzhiabc
[Gaussian] [已完结]IRC出现"A mimimum has been detected on the LST pathway"错误 (0/558) jianqin 2011-12-15 2011-12-15 20:10:41 by jianqin
[Gamess/ ] [已完结]谁用GAMESS做过cutoff？跪求。 (1/514) 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？ (2/966) lvjinru 2011-12-15 2011-12-15 18:33:15 by lvjinru
[Gaussian] [已完结]收敛的四个判据 (2/655) 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。 (0/891) 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？ (2/752) 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 (1/488) luojin7653 2011-12-15 2011-12-15 12:49:24 by gmy1990
[Gaussian] [已完结]关于gaussian09中EOM CCSD方法做激发态优化的问题 (1/1905) xmdxn 2011-12-15 2011-12-15 12:42:45 by gmy1990
[其他] [已完结]求改写几句话，关于电子结构的！ (0/282) qkzh3091 2011-12-15 2011-12-15 08:33:51 by qkzh3091
[Gaussian] [已完结]请教各位大侠，高斯技术部的回复。控制电子排布轨道的具体操作如何执行？ (4/1740) gujing136 2011-12-10 2011-12-14 16:52:03 by zhangmt
[Gaussian] [已完结]大侠们，请教一下，高斯能否设定初始电子排布……谢谢 (4/817) gujing136 2011-12-09 2011-12-14 16:45:06 by zhangmt
[Gaussian] 两本高斯经典书籍 (6/3348) 熊猫宝贝 2011-11-01 2011-12-14 13:21:27 by zljytu2011
[量化新手 ] [已完结]求助，什么是DFT中的BR方法？    ( 1 2 ) (10/1518) iandgod 2011-12-10 2011-12-14 10:05:39 by yjcmwgk
[Gaussian] 我真郁闷了 (7/765) dreamyeye 2011-12-13 2011-12-14 10:01:57 by 静水四叶草
[NBO/AIM] [已完结]为什么不能用NBO分析wb97xd方法优化好结构的键级？ (1/832) ludeng8710 2011-12-09 2011-12-14 09:22:58 by lion0528
[Gaussian] [已完结]怎么算第一单重激发态的HOMO 和LUMO ? (0/681) huangshp 2011-12-14 2011-12-14 01:56:10 by huangshp
[Gaussian] [已完结]homo和lumo批量提取的脚本    ( 1 2 3 ) (24/3458) 秋雨子 2011-12-05 2011-12-13 23:43:07 by 秋雨子
[Gaussian] [关贴]gaussianview跟gaussian 0.3的用途区别是什么？ (12/3848) tbfyh 2011-12-08 2011-12-13 20:53:14 by ylansedahai
[Gaussian] [已完结]求教大家Gaussian对混合物怎样进行建模？？ (1/281) yanwuyu123 2011-12-13 2011-12-13 16:09:27 by yanwuyu123
[Gaussian] [已完结]官能团电荷 (4/1445) bubuweiying 2011-12-12 2011-12-13 13:51:48 by sobereva
[量化图形 ] [已完结]这个图是用哪个软件做出来的 (4/1942) wntc 2011-12-12 2011-12-13 13:36:11 by sobereva
[Gaussian] 做计算的人儿，，你们的时间主要花在什么上面了？ (16/1741) xuetong5207 2011-12-10 2011-12-13 11:19:33 by chouchao
[Gaussian] [已完结]求详解，如何用扫描的方法寻找过渡态的稳定构型 (2/521) lion0528 2011-12-12 2011-12-13 09:59:11 by ryxiao
[其他] [已完结]有谁知道DFT/MRCI在哪下载吗 (4/927) sjsznh 2011-12-10 2011-12-13 09:43:36 by nwwolfchj
[Gaussian] [已完结]弱问G3计算能量 (3/1097) ryxiao 2011-12-12 2011-12-13 09:09:45 by 静水四叶草
[Gaussian] [已完结]计算含Pt的体系时方法和基组的问题 (0/450) honeypeng 2011-12-12 2011-12-12 20:47:06 by honeypeng
[Gaussian] [已完结]HOMO LUMO的alpha beta MOs数值为什么是一样的 (0/1346) mcv 2011-12-12 2011-12-12 20:35:31 by mcv
[ChemOff ] [已完结][关贴]求助如何用chem3D计算分子的电荷分布 (0/3260) 学员uBZzff 2011-12-12 2011-12-12 20:15:31 by 一米阳光yzw
[Gaussian] [已完结]初始构型的选择 (3/816) 婷婷-啦啦 2011-12-12 2011-12-12 19:59:21 by gkf高
[Gaussian] [已完结]关于能量问题 (1/454) happy111839 2011-12-08 2011-12-12 15:03:22 by zhangmt
[Gaussian] [已完结]小白求问qst2中如何保持原子顺序一致 (2/679) LinaInverse 2011-12-10 2011-12-12 14:55:43 by 一个人的安静
[Gamess/ ] [已完结]GAMESS编译 (9/1582) 寒雨人生 2011-12-09 2011-12-12 12:50:03 by abdoman
[Gaussian] [已完结]gaussian 氢转移机理 (0/406) 伶仃未了 2011-12-12 2011-12-12 10:57:16 by 伶仃未了
[Gaussian] [已完结]AOMix 程序在计算CDA时出现了问题 (0/298) A-303 2011-12-12 2011-12-12 09:27:29 by A-303
[其他] [已完结]急求，由于量子尺寸效应导致的银材料导电性差，本人急求哦，兄弟姐妹们帮帮忙啊~~~~ (0/306) 小木虫阿瑞 2011-12-07 2011-12-12 09:03:14 by 小木虫阿瑞
[Gaussian] [已完结]关于固定部分原子得到的优化结构 零点能校正 (0/362) nnipp 2011-12-08 2011-12-12 09:01:30 by nnipp
[量化新手 ] [已完结]纠结啊！怎么算不下去了？ (5/1292) 梦623 2011-12-09 2011-12-12 08:25:14 by 梦623
[Gaussian] [已完结]高斯计算单重激发态和三重激发态一问 (0/1841) peterman 2011-12-11 2011-12-11 20:15:14 by peterman
[Gaussian] [已完结]如何计算金属络合物中的三重态到基态的光谱发射 (0/426) 迷茫的小飞侠 2011-12-11 2011-12-11 19:09:48 by 迷茫的小飞侠
[Gaussian] [已完结]怎么在Gaussian view中显示分子结构的键长 (3/4449) sunzhiguo 2011-12-09 2011-12-11 14:19:52 by 伟明
[Gaussian] [已完结]高斯中使用混合基组出错 (0/1409) lion0528 2011-12-11 2011-12-11 11:35:37 by lion0528
[Linux应 ] 如何获得含有原子信息的.xyz文件？ (1/928) hailiutu116 2011-12-10 2011-12-11 10:08:13 by baozi_zZ
[Gaussian] [已完结]gaussian 中断，但是没有任何错误提示·········· (0/449) Illusionist 2011-12-10 2011-12-11 09:52:44 by Illusionist
[Gaussian] [已完结]如何使Gaussian03w软件实现一个文件一个文件的联算？ (1/302) zhangxin8852 2011-12-09 2011-12-11 08:35:59 by mchen10
[量化图形 ] Multiwfn: A Multifunctional Wavefunction Analyzer（JCC）by sobereva (13/2086) childsliu 2011-12-09 2011-12-11 01:18:35 by lonewolf659
[Gaussian] [已完结]win7下内存调用问题 (4/905) 伶仃未了 2011-12-10 2011-12-10 21:20:28 by 后来1206
[Gaussian] [已完结]gaussiew和gaussian兼容的问题 (0/492) beihai722 2011-12-10 2011-12-10 09:54:52 by beihai722
[Gaussian] [已完结]【求助】求3-4万元塔式服务器配置单。 (6/1369) loovfnd 2011-12-08 2011-12-09 19:09:07 by Jasminer
[Gaussian] [已完结]B3LYP*在Gaussian里的输入是怎样的 (5/1447) Jenny0428 2011-12-07 2011-12-09 16:42:36 by qinghui0201
[Gaussian] 高斯求助 (4/538) liuqiang2270 2011-11-30 2011-12-09 12:52:17 by liaosdu
[Gaussian] [已完结]G09续算问题 (2/1013) ldzh0531 2011-12-04 2011-12-09 10:01:40 by gujing136
[Gaussian] [已完结]求高斯计算步骤 (6/1462) moqing1991 2011-12-08 2011-12-09 09:50:36 by gujing136
[Gaussian] [已完结]选修课考试---高斯 (0/313) liuqiang2270 2011-12-08 2011-12-08 17:45:29 by liuqiang2270
[Gaussian] [已完结]过渡态求助，想知道有哪些问题，总是出现错误，请各位大侠帮忙指正下，不胜感激！ (1/419) sigma92286 2011-12-07 2011-12-08 10:58:01 by xiongb123456
[Gaussian] 【求助】帮忙算一个有机小分子的长度和宽度 (13/2438) bingling1012 2011-01-18 2011-12-08 10:45:29 by pumf
[Gaussian] [已完结]小基组找TS大基组算能量 (2/898) ryxiao 2011-12-05 2011-12-08 10:28:50 by xiongb123456
[Gaussian] [已完结]急！！！使用AV5Z基组计算Kr原子的单点输入文件出错 (4/1483) lion0528 2011-12-06 2011-12-07 13:18:51 by lion0528
[Gaussian] [已完结]算出的虚频 很多而且很大 怎么办怎么办    ( 1 2 ) (12/1325) wynli 2011-12-05 2011-12-07 13:12:48 by 静水四叶草
[量化新手 ] choose关键词 (0/267) 568268771 2011-12-07 2011-12-07 11:59:07 by 568268771
[其他] [专家] [已完结]文盲问一个双光子吸收的问题 (4/1720) jiewei 2011-12-06 2011-12-07 11:13:13 by jiewei
[个人文集] 感慨 (3/658) 鱼妃 2011-12-07 2011-12-07 10:52:55 by xw2008
[Gaussian] [已完结]高斯计算节点的问题 (3/1746) gujing136 2011-12-06 2011-12-07 10:41:15 by zhangmt
[Gaussian] [已完结]关于过渡态求助 (4/984) luyating2005 2011-12-05 2011-12-07 10:41:14 by jinhua1983
[Gaussian] [已完结]求助关于过渡态 (0/256) happy111839 2011-12-07 2011-12-07 10:05:22 by happy111839
[Gaussian] [已完结][关贴]校正值求助 (0/292) xchem6628 2011-12-07 2011-12-07 09:59:05 by xchem6628
[Gaussian] [已完结]算bsse的时候，出现508错误，怎么办 (1/313) wynli 2011-12-01 2011-12-07 08:30:23 by wynli
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