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[热点] 英文综述是否需要润色及查重 vmyyds999 2026-01-26 刚刚
[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 (2/1257) liujodan 2011-12-06 2011-12-18 20:55:18 by meteoric30
[其他] [已完结]PCCP的word模板 (0/445) 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 (3/1180) 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 (2/610) 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 ) (13/1906) 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 (1/399) yueronly12 2011-12-18 2011-12-18 09:38:16 by dreamyeye
[NBO/AIM] [已完结]AIM如何截图啊 (3/717) 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？ (2/873) 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 (1/496) 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) (38/3165) 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 (4/1015) 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 (1/318) 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) (1/533) 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 (2/1436) 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？ (5/1591) xcyqyz5233 2011-12-14 2011-12-16 16:53:24 by xcyqyz5233
[其他] coolrainbow专家，我好嫉妒你 (8/975) 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 (8/2260) furoc 2011-12-15 2011-12-16 16:03:36 by furoc
[Gaussian] [已完结]求 guassian 98 软体 (6/809) 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] 谁有各原子轨道半径数据+如何确定某元素的自旋多重度？ (3/1369) 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 (0/485) 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？ (2/673) lvjinru 2011-12-15 2011-12-15 18:33:15 by lvjinru
[Gaussian] [已完结]收敛的四个判据 (2/608) 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。 (0/835) 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 (1/413) 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 (1/1802) 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！ (0/221) 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？ (4/1261) 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 (4/578) gujing136 2011-12-09 2011-12-14 16:45:06 by zhangmt
[Gaussian] 两本高斯经典书籍 (6/2994) 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 ) (10/1125) iandgod 2011-12-10 2011-12-14 10:05:39 by yjcmwgk
[Gaussian] 我真郁闷了 (7/592) 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？ (1/716) 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 ? (0/602) 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 ) (24/2802) 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？ (12/3460) 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？？ (1/209) yanwuyu123 2011-12-13 2011-12-13 16:09:27 by yanwuyu123
[Gaussian] [已完结]官能团电荷 (4/1126) 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 (4/1630) 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？ (16/1214) 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 (2/442) 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 (4/738) sjsznh 2011-12-10 2011-12-13 09:43:36 by nwwolfchj
[Gaussian] [已完结]弱问G3计算能量 (3/860) 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 (0/385) 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 (0/1280) 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 (0/3170) 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 (3/615) 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 (1/386) 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 (2/591) LinaInverse 2011-12-10 2011-12-12 14:55:43 by 一个人的安静
[Gamess/ ] [已完结]GAMESS编译 (9/1236) 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 (0/354) 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 (0/257) 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~~~~ (0/236) 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 (0/308) 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？ (5/945) 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 (0/1722) 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 (0/354) 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 (3/4061) 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 (0/1325) 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？ (1/855) 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·········· (0/379) 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？ (1/246) zhangxin8852 2011-12-09 2011-12-11 08:35:59 by mchen10
[量化图形 ] Multiwfn: A Multifunctional Wavefunction Analyzer（JCC）by sobereva (13/1813) childsliu 2011-12-09 2011-12-11 01:18:35 by lonewolf659
[Gaussian] [已完结]win7下内存调用问题 (4/696) 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 (0/411) 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。 (6/1085) 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 (5/1136) Jenny0428 2011-12-07 2011-12-09 16:42:36 by qinghui0201
[Gaussian] 高斯求助 (4/401) liuqiang2270 2011-11-30 2011-12-09 12:52:17 by liaosdu
[Gaussian] [已完结]G09续算问题 (2/898) ldzh0531 2011-12-04 2011-12-09 10:01:40 by gujing136
[Gaussian] [已完结]求高斯计算步骤 (6/1082) moqing1991 2011-12-08 2011-12-09 09:50:36 by gujing136
[Gaussian] [已完结]选修课考试---高斯 (0/269) 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！ (1/314) 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 (13/1928) 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 (2/802) 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 (4/1106) 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 ) (12/958) wynli 2011-12-05 2011-12-07 13:12:48 by 静水四叶草
[量化新手 ] choose关键词 (0/231) 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 (4/1395) jiewei 2011-12-06 2011-12-07 11:13:13 by jiewei
[个人文集] 感慨 (3/526) 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 (3/1370) gujing136 2011-12-06 2011-12-07 10:41:15 by zhangmt
[Gaussian] [已完结]关于过渡态求助 (4/730) luyating2005 2011-12-05 2011-12-07 10:41:14 by jinhua1983
[Gaussian] [已完结]求助关于过渡态 (0/221) happy111839 2011-12-07 2011-12-07 10:05:22 by happy111839
[Gaussian] [已完结][关贴]校正值求助 (0/233) 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 (1/247) wynli 2011-12-01 2011-12-07 08:30:23 by wynli
[Gaussian] [已完结]请大牛帮忙解决一下这个错误的问题 (2/668) colinmacrean 2011-12-06 2011-12-07 00:29:58 by zhangmt
[Gaussian] [已完结]溶剂效应模型求助 (2/492) xiongb123456 2011-11-28 2011-12-06 21:42:20 by emmaxue
[其他] 量化计算的文章一般可以发那些杂志 (7/2441) 贺仪 2011-11-02 2011-12-06 21:40:39 by smallfour
[其他] 【分享】molecular structure-theochem马上要改名为Computational and Theoretical Ch (7/1548) tiechong 2010-10-21 2011-12-06 21:37:04 by smallfour
[其他] 【求助】请教下 谁考博的时候考过数学? (2/379) 3867826 2011-01-18 2011-12-06 21:03:00 by duanwu655
[Gaussian] [已完结]如何Scan两分子距离引起的能量差 (5/625) Illusionist 2011-12-05 2011-12-06 14:33:53 by lion0528
[Molpro/ ] [已完结]如何用molpro计算氢分子的激发态能量 (1/729) wenwuxu8992 2011-12-06 2011-12-06 14:29:15 by 华南神兽
[Gaussian] [已完结]gaussian09结构优化问题 linux系统 (0/286) truelove 2011-12-06 2011-12-06 13:27:15 by truelove
[Gaussian] [已完结][关贴]高斯如何可以比较酸性大小 (0/604) kyber 2011-12-06 2011-12-06 12:01:20 by kyber
[其他] 一个HF方法计算H2键长的matlab代码（一百多行） (2/1147) fangyongxinxi 2011-12-05 2011-12-06 11:53:05 by dhqdqk
[其他] 我败了    ( 1 2 3 ) (22/1628) wxb711320 2011-12-04 2011-12-06 09:40:49 by songh_cn
[量化新手 ] [已完结]求会高斯的高手指点，求找过渡态的建议 (2/453) 神二代 2011-12-04 2011-12-06 00:29:59 by chuanan027
[Gaussian] [已完结]高斯输入文件出错 (6/1578) keepss 2011-12-04 2011-12-05 21:15:21 by xiongb123456
[量化新手 ] [已完结]“DXMAXT = 0.01 * N”怎么理解？ (0/381) gebitingqin 2011-12-05 2011-12-05 20:43:34 by gebitingqin
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