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[热点] 投稿精细化工 huashmo 2025-12-15 刚刚
[Gaussian] 【求助】MS中gaussian的使用 (5/3055) yinwei_li 2010-05-04 2010-05-05 14:14:03 by yinwei_li
[其他] 【求助】求助能计算定域分子轨道的计算软件 (1/307) chj787 2010-05-04 2010-05-05 12:57:18 by chj787
[Gaussian] 【求助】哪位大虫能告诉我高斯晶体建构时用到的原子坐标a，b，c怎么设定呢？ (2/316) 端木青 2010-05-04 2010-05-05 11:15:49 by 端木青
[Gaussian] 【求助】共轭体系 homo-lumo gap (3/1075) sunhaitao 2010-05-05 2010-05-05 10:32:25 by qq562676669
[ADF/Dal ] 【求助】ADF2009 linux 在opensuse12上无法打开，怎么回事？ (3/799) googo66 2010-04-24 2010-05-05 10:28:57 by paopao1122
[Gaussian] 精华II:  【求助】前线轨道研究反应选择性的问题    ( 1 2 3 ) (24/3949) csfn 2009-09-13 2010-05-05 09:13:20 by caozf
[NBO/AIM] 【求助】用NBO5.0时怎样产生.47文件？ (2/453) liweiyi198 2010-04-09 2010-05-04 19:34:20 by TaoB
[量化图形 ] 【求助】关于GV画法问题 (5/858) qiwei505 2010-05-04 2010-05-04 17:07:23 by qiwei505
[Gaussian] 【求助】优化 (3/311) yling10 2010-05-04 2010-05-04 16:46:08 by yling10
[量化新手 ] 【求助】金属配合物 (3/1540) jxzhao 2010-04-29 2010-05-04 15:00:08 by ggdh
[量化新手 ] 【求助】计算量子化学在有机合成中的应用有哪些？ (4/1317) lyfxie8607 2010-05-02 2010-05-04 14:46:04 by 3867826
[其他] 【其他】好论文，讲文化，ACS带头发 (评阅+2) (8/828) yalefield 2010-04-30 2010-05-04 14:43:28 by 3867826
[Gaussian] 【求助】在频率计算的输出文件中，热力学部分的值的意义是什么 (2/434) 11shishui 2010-05-04 2010-05-04 12:42:11 by xiaoxia8303
[Gaussian] 【求助】gaussian03 优化Fe-BEA 分子筛问题 (0/194) tangbaowei 2010-05-04 2010-05-04 10:20:58 by tangbaowei
[Gaussian] 【讨论】分步opt和freq的能量为何不同 (5/1232) forestwolf9291 2010-05-03 2010-05-04 09:42:19 by yjcmwgk
[Gaussian] 【讨论】量化进行大体系计算 (2/378) 043114076 2010-05-01 2010-05-04 09:00:46 by 043114076
[Gaussian] 【求助】高斯优化问题 (金币≥100)(2/55) 张成林 2010-04-29 2010-05-04 08:39:13 by gyli
[Gaussian] 【求助】Gauss计算中的问题，谢谢【已解决】 (3/419) 11shishui 2010-05-02 2010-05-03 22:45:10 by 11shishui
[Gaussian] 【求助】高斯赝势基组的输入问题，我的输入哪里有错？ (8/1851) ZCY2009 2010-04-30 2010-05-03 20:58:55 by 3867826
[量化新手 ] 【求助】APP的量子化学研究 (0/204) zhoujinwen 2010-05-03 2010-05-03 20:32:14 by zhoujinwen
[ChemOff ] 【求助】用chemoffice2008的IR谱图 (0/464) zhoujinwen 2010-05-03 2010-05-03 20:23:36 by zhoujinwen
[Gaussian] 【求助】请问Gauss频率计算给出的四个能量值的温度 (3/509) kaluoyi2008 2010-05-03 2010-05-03 17:25:50 by wang0912302
[Gaussian] 【讨论】关于BSSE计算 (评阅+1) (5/787) iacwj03 2010-05-02 2010-05-03 16:45:32 by iacwj03
[Gaussian] 【求助】同样的模型，ONIOM方法计算，低层分别用HF/3-21G和UFF算出来的结果相差极大 (5/1108) pottery1314 2010-04-27 2010-05-03 14:52:20 by sobereva
[Gaussian] 【求助】IRC计算出错 (2/508) 569480531 2010-04-30 2010-05-03 14:42:08 by 569480531
[Molpro/ ] 【求助】molpro频率输出问题 (4/1551) wangf811 2010-04-29 2010-05-03 13:38:03 by wangf811
[Gaussian] 【求助】MP2计算单点能不收敛怎么办？ (4/1666) S07111072 2009-05-13 2010-05-03 13:24:48 by caoyiyang
[Gaussian] [求助]【MP2如何有效消除自旋污染】 (评阅-2) (9/1175) spring965 2010-04-20 2010-05-03 13:18:29 by caoyiyang
[量化新手 ] 【求助】高斯离子做图 (4/1080) donimo 2010-05-01 2010-05-03 09:30:53 by kekemi_1127
[Gaussian] 【讨论】关于赝势基组 (6/1505) iacwj03 2010-04-21 2010-05-02 20:24:19 by lihong7lin
[ADF/Dal ] 【原创】ADF 完全版！ (9/1404) wtscrystal 2010-04-29 2010-05-02 14:04:15 by googo66
[Gaussian] 【讨论】最高占据轨道HOMO是正值正常吗 (6/1327) sunday6392 2010-04-30 2010-05-02 11:59:30 by sunday6392
[Gaussian] 【求助】柔性扫描link9999错误 (4/933) penghcp 2010-05-02 2010-05-02 10:09:44 by penghcp
[Gaussian] 【求助】Gaussian运行问题 Binary not Executable (2/435) gongxd325 2010-04-30 2010-05-01 10:26:33 by sandycug
[其他] 【求助】如何判断咪唑环的稳定堆积方式 (2/329) qkzh3091 2010-04-30 2010-05-01 03:51:27 by c111999
[Gaussian] 【求助】分子构型 (4/630) nanjinger 2010-04-30 2010-04-30 23:41:03 by wang0912302
[量化新手 ] 【求助】请问Gaussian的输入文件 (2/382) luvase 2010-04-30 2010-04-30 22:49:21 by yjcmwgk
[Gaussian] 【求助】请教大家mp2和mp2(full)的问题    ( 1 2 ) (10/1247) qzhaosdu 2010-04-28 2010-04-30 22:38:55 by yjcmwgk
[量化新手 ] 【求助】关于量子计算中的basis set (4/1684) yinwei_li 2010-04-30 2010-04-30 22:32:36 by yjcmwgk
[Gaussian] 【求助】Write error in NtrExt1 (5/512) leo1252 2010-04-25 2010-04-30 22:24:04 by leo1252
[Gaussian] 【求助】二价钯离子络合物的自旋度？ (3/782) lihong7lin 2010-04-30 2010-04-30 21:00:00 by yjcmwgk
[Gaussian] 【求助】看不懂这个分子轨道 (5/803) snoopyzhao 2010-04-29 2010-04-30 15:26:06 by snoopyzhao
[量化新手 ] 【求助】请高手解释一下自旋对称的含义？ (0/610) noctiluna 2010-04-30 2010-04-30 11:45:05 by noctiluna
[HyperCh ] 【求助】求个Hyperchem最新版本 (0/515) jxzhao 2010-04-30 2010-04-30 11:27:28 by jxzhao
[Gaussian] 【求助】SAC-CI计算最后出错 (4/406) springxa 2010-04-29 2010-04-30 11:16:13 by springxa
[Gaussian] 【求助成功】求：轨道成分分析 (4/949) luxi_bg 2010-04-29 2010-04-30 11:10:02 by yjcmwgk
[Gaussian] 【求助】异构化 (0/245) nanjinger 2010-04-30 2010-04-30 11:03:12 by nanjinger
[量化新手 ] 【求助】有没有结构化学高手，帮我看看这两幅图表示啥意思呢 (7/1310) chinatongue 2010-04-28 2010-04-30 09:00:20 by xianxianlu
[Gaussian] 【讨论】求助高手帮看下Gaussian计算结果 (3/481) 80271448 2010-04-29 2010-04-30 08:54:11 by 王中学
[Gaussian] 【求助】请问高斯可不可以计算Rydberg态 (6/752) exabyss916 2010-04-28 2010-04-30 08:46:54 by exabyss916
[其他] 【转载】VC上的小游戏：在线蛋白质折迭 简介及安装包 (2/660) qzhaosdu 2010-04-29 2010-04-30 05:41:43 by yalefield
[Gaussian] 【求助】Guassian 计算求助 (6/1316) shontao 2010-04-21 2010-04-29 22:34:00 by kekexiliwolf
[Gaussian] 【求助】高斯计算出错请求帮助 (0/511) cynthia411 2010-04-29 2010-04-29 21:15:47 by cynthia411
[量化新手 ] 【求助】综述 (0/215) tuzi198711 2010-04-29 2010-04-29 20:06:12 by tuzi198711
[Gaussian] 【求助】这种能量计算报错是怎么回事? (2/950) Hansongtao 2010-04-29 2010-04-29 17:08:28 by kekemi_1127
[Gaussian] 【求助】高斯出错请教 (5/508) ww1987 2010-04-29 2010-04-29 17:02:26 by kekemi_1127
[量化新手 ] 【求助】关于采用PCM方法时DMF溶剂的定义 (2/380) faqianliu 2010-04-29 2010-04-29 15:52:00 by faqianliu
[Gaussian] 【讨论】怎样用高斯计算物质的pka    ( 1 2 ) (10/3551) penghcp 2010-04-27 2010-04-29 13:24:24 by yjcmwgk
[Gaussian] 【求助】gaussian 计算带负电模型 (1/294) agou8888 2010-04-29 2010-04-29 13:12:48 by ggdh
[Gaussian] 【求助】找aldol反应的过渡态 (2/399) fawnpku 2010-04-25 2010-04-29 12:57:13 by LuPeng5366
[其他] 【有奖活动】关于J.Phys.Chem.Letter的收稿偏好 (6/1596) yjcmwgk 2010-04-28 2010-04-29 11:20:00 by xiaqiying
[Gaussian] 【求助】GAUSSIAN EO1(win)版本的并行问题    ( 1 2 ) (13/1424) yanmingsun18 2010-03-16 2010-04-29 10:57:20 by 小虫迷
[量化图形 ] 【讨论】怎么处理用gview得到的三维图 (3/648) kekexiliwolf 2010-04-26 2010-04-29 08:55:07 by kekexiliwolf
[Gaussian] 已解决，谢谢：含钯络合物高斯计算条件 (4/802) lihong7lin 2010-04-20 2010-04-29 04:36:50 by fooo
[量化新手 ] 【求助】O3的薛定谔方程表达式，及每一项的物理意义 (4/3405) checc 2010-01-04 2010-04-28 19:32:13 by cy2003
[Gaussian] 【讨论】DFT方法属不属于从头算？    ( 1 2 ) (13/3589) gaoyp0114 2010-04-26 2010-04-28 16:45:55 by dragonli
[量化新手 ] 【求助】有关电荷分布的计算 (3/519) shalene 2010-04-26 2010-04-28 16:31:53 by dragonli
[Gaussian] 【求助】关于scan    ( 1 2 ) (10/1198) mikesnow 2010-04-21 2010-04-28 16:29:06 by dragonli
[Gaussian] 【求助】阴离子电荷补偿方法 (0/339) agou8888 2010-04-28 2010-04-28 15:49:41 by agou8888
[Gaussian] 【求助】请问这是什么错误，应该怎么办呢 (0/589) lislll 2010-04-28 2010-04-28 15:09:02 by lislll
[Gaussian] 【求助】Unable to project occupied orbitals ! (1/3169) 569480531 2010-04-26 2010-04-28 13:56:15 by 569480531
[量化新手 ] 【求助】偶极距 (0/151) 求学者@凤子 2010-04-28 2010-04-28 12:36:55 by 求学者@凤子
[其他] 【经验】宝德服务器服务极差！ (评阅+1) (9/1502) tcclab 2010-04-16 2010-04-28 12:12:09 by psfan
[量化图形 ] 【求助】我的gaussian view为何启动报错 (1/653) Hansongtao 2010-04-28 2010-04-28 12:00:54 by sculhf
[Gaussian] 【求助】如何用gaussian view画出单糖椅式构像的直立键和平伏键? (0/370) Hansongtao 2010-04-28 2010-04-28 10:46:30 by Hansongtao
[Molpro/ ] 【求助】molpro 如何保持对称性优化几何结构 (2/1621) suntao1982 2010-04-20 2010-04-28 10:07:34 by ccyb
[Gaussian] 【求助】如何输入文件的坐标中设出单糖椅式构像的直立键和平伏键？ (1/388) Hansongtao 2010-04-28 2010-04-28 09:56:30 by heyo_123
[Gaussian] 【求助】高斯能不能模拟有机分子与矿物晶面的作用呢？ (金币≥1)(4/47) 端木青 2010-04-26 2010-04-28 09:44:24 by 王中学
[Gaussian] 【求助】静电势 (2/372) 15200505003 2010-04-27 2010-04-28 09:39:12 by 王中学
[其他] 【求助】NH3分子是C3v对称吗，其振动模式和频率是多少？ (3/1831) lplunanjing 2010-04-27 2010-04-28 06:22:19 by beefly
[Gaussian] 【求助】氧化还原电势怎么计算 (2/2270) lfengxia82 2010-04-26 2010-04-28 00:24:02 by galaxyqtm
[Gaussian] 【讨论】同一种方法，不同基组，算出的结果差别很大 (1/455) tiechong 2010-04-27 2010-04-27 22:44:47 by recoli
[ADF/Dal ] 【求助】ADF中BP86泛函的不足？ (0/1168) YYTDD1124 2010-04-27 2010-04-27 20:36:13 by YYTDD1124
[Gaussian] 【求助】请问ADF中BP86泛函在计算过渡金属时有什么不足？ (0/371) YYTDD1124 2010-04-27 2010-04-27 20:34:58 by YYTDD1124
[量化新手 ] 【求助】双键中为什么不能两个都是pi键？ (评阅+1) (8/1474) fangyongxinxi 2010-04-27 2010-04-27 19:31:49 by 550102616
[ADF/Dal ] 【讨论】从输出文件如何得到体系的总能量 (7/838) sculhf 2010-03-31 2010-04-27 19:04:27 by paopao1122
[ADF/Dal ] 【求助】SCF和几何不收敛问题 (5/2264) qlihytc 2010-01-11 2010-04-27 19:00:54 by paopao1122
[量化图形 ] 【求助】富勒烯画图！ (3/521) ww1987 2010-04-27 2010-04-27 18:11:56 by bay__gulf
[Gaussian] 【求助】IRC完成后对前后两个结构点进行优化时，遇到这样的问题怎么办 (0/352) gnli 2010-04-27 2010-04-27 16:33:51 by gnli
[其他] 【求助】关于CO2气氛下Fe2O3(0001)面哪种切面比较稳定 (0/329) hexx621 2010-04-27 2010-04-27 16:20:22 by hexx621
[Gaussian] 【求助】关于双cpu8核计算机运行gaussian的设置问题。    ( 1 2 ) (18/2229) zzhenry 2009-05-09 2010-04-27 15:18:50 by 小虫迷
[Gaussian] 【求助】linux系统下gaussian计算 (1/404) sunlong650 2010-04-27 2010-04-27 09:22:53 by 王中学
[量化新手 ] 【求助】势能面交叉点 (1/571) tuzi198711 2010-04-27 2010-04-27 08:33:23 by 3867826
[Gaussian] 【求助】用ONIOM的大侠请进 (1/289) sunzhiguo 2010-04-08 2010-04-26 22:19:26 by ZCY2009
[量化图形 ] 【求助】GaussView读取优化的chk文件 (6/1655) 求学者@凤子 2010-04-06 2010-04-26 20:03:38 by 端木青
[Gaussian] 【求助】torbmole问题 (1/351) zzl7337 2010-04-21 2010-04-26 18:58:44 by pwzhou
[其他] 【求助】急求Molecular Modeling Pro V6软件 (0/420) canghaike 2010-04-24 2010-04-26 17:12:26 by canghaike
[量化新手 ] 【求助】关于过渡态 (0/514) mikesnow 2010-04-26 2010-04-26 17:10:22 by mikesnow
[Gaussian] 【求助】求助一个非常基本的问题 (1/280) 丛中笑 2010-04-26 2010-04-26 16:32:35 by pwzhou
[ChemOff ] 【求助】chem3D画图 (4/1627) wcz2008 2010-04-25 2010-04-26 15:37:20 by wcz2008
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