24小时热门版块排行榜    

管理团队 (金币库 106955 充值 )

主管区长:
月只蓝小红豆
主管版主:
zhou2009paramecium86

杰出贡献者

回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 情人节自我反思:在爱情中有过遗憾吗? 瞬息宇宙 2026-02-21 刚刚
[专家] 【求助】高斯计算停电 3 (1/148) jiewei 2009-04-24 2009-04-29 16:19:21 by wxjbuilder
[Gaussian] 【讨论】想买台电脑做些分子模拟和计算,给点建议    ( 1 2 ) (13/1093) jw227 2009-04-23 2009-04-29 12:16:31 by Derchief
[Gaussian] 【求助】如何判断有没有过渡态?    ( 1 2 ) (11/1248) dfr 2009-04-14 2009-04-29 10:31:57 by majun04
[Gaussian] 【求助】计算静电势 (5/740) xiaxue_121 2008-12-16 2009-04-29 10:23:04 by chuchu6816
[Gaussian] 【求助】请问:零点能校正 (2/257) joyce_smile 2009-04-29 2009-04-29 09:59:05 by joyce_smile
[Gaussian] 【求助】关于qst2和qst3的问题。 (4/832) joyce_smile 2009-04-28 2009-04-29 09:10:07 by joyce_smile
[Gaussian] 【讨论】计算吸收和发射的方法是一样的吗 (3/409) lixiaona158 2008-04-07 2009-04-29 08:28:57 by lixiaona158
[Gaussian] 【求助】菜鸟问问题:寻找TS的L9999错误 (1/234) sheilaZH 2009-04-28 2009-04-28 22:14:19 by sshadow
[Gaussian] 【求助】【求助】:关于极化率的数据问题 (2/250) lcl211 2009-04-28 2009-04-28 21:58:46 by lcl211
[Gaussian] 【求助】内坐标 (5/318) yyx19840628 2009-04-27 2009-04-28 19:31:34 by csfn
[量化图形 ] 【求助】求Gausiianview (1/180) victoria7850 2009-04-28 2009-04-28 15:28:55 by bigcontinent
[Gaussian] 【求助】关于long-range corrected functionals的问题 3 (2/153) lengyan2723 2009-04-26 2009-04-28 10:40:21 by mountainboy
[Gaussian] 【求助】吉布斯自由能和熵值的计算 (3/783) tengqf 2009-04-27 2009-04-28 10:27:11 by yyx19840628
[Gaussian] 【求助】mp2优化结构是不是一定比b3lyp好? (7/728) dfr 2009-04-22 2009-04-28 10:25:23 by yyx19840628
[量化图形 ] 【求助】Gaussian View (5/593) wangtaosdu 2009-03-20 2009-04-28 09:27:48 by guanqq
[其他] 建议:可否每周一个分子模拟方面的综述文章推荐?    ( 1 2 3 4 5 ) (评阅+5) (40/2390) 小红豆 2009-02-25 2009-04-28 09:03:45 by zdongmei
[其他] 【求助】分子模拟论坛邀请码 (9/588) wxw0825 2009-04-25 2009-04-28 00:49:44 by saitou
[Gaussian] 【求助】有谁知道叔丁醇或者叔丁醇钠的分子直径? (1/230) springs1988 2009-04-27 2009-04-27 23:50:59 by majun04
[Gaussian] 【求助】关于一个有机分子的吸收光谱计算 (9/895) acnes 2009-03-04 2009-04-27 21:48:41 by gzusg
[Gaussian] 【求助】如何用Zindo做ECD谱 (0/174) addbaby 2009-04-27 2009-04-27 21:00:48 by addbaby
[Gaussian] 【求助】如何求磁矩(magnetic moment) (9/628) sculhf 2009-03-26 2009-04-27 20:30:49 by sculhf
[Gaussian] 【求助】td激发态光谱中轨道贡献率 9 (5/521) yuan888 2009-04-17 2009-04-27 18:52:50 by loovfnd
[Gaussian] 【求助】Gaussian报错,L811错,高手指点 (0/120) 3667479 2009-04-27 2009-04-27 16:11:01 by 3667479
[Gaussian] 【求助】想算一个11圆环的构象 (5/382) jw227 2009-04-22 2009-04-27 15:28:27 by 王中学
[Gaussian] 【求助】如何在log和fchk文件中画出分子轨道图 (6/543) tritiger 2009-04-18 2009-04-27 15:27:50 by nimitz7
[Gaussian] 【求助】几何优化的问题    ( 1 2 ) (13/602) jw227 2009-04-21 2009-04-27 15:20:28 by 王中学
[Gaussian] 【求助】振动光谱分析 (3/371) liujie5631 2009-04-26 2009-04-27 10:39:36 by 老虎大王
[Gaussian] 【求助】(求助)过渡态寻找及irc寻找反应路径时遇到的问题 (5/641) joyce_smile 2009-04-16 2009-04-26 22:57:51 by joyce_smile
[其他] 【求助】分子尺寸的问题 (2/178) kingsong 2009-04-26 2009-04-26 19:40:08 by kingsong
[Gaussian] 【求助】激发态计算 (1/143) maruimin 2009-04-26 2009-04-26 11:03:33 by recoli
[Gaussian] 【求助】pop=NPA为啥得到的natural charge和不是零? (4/823) ntrip 2009-04-18 2009-04-26 10:12:10 by sculhf
[Gaussian] 【求助】freq分析时出现的警告语句对结果有多大影响? (4/472) xiaoqiu007 2009-04-23 2009-04-26 10:10:03 by 虚谦
[Gaussian] 【求助】如何计算Relative concentrations of isomers at different T 19 (2/119) ntrip 2009-04-25 2009-04-26 08:00:22 by ntrip
[Gaussian] 【求助】【求助】高斯运行出问题了 (0/101) penghcp 2009-04-25 2009-04-25 19:47:50 by penghcp
【求助】guassan 计算紫外-可见吸收光谱出错_解决了 (5/519) sizj 2009-04-21 2009-04-25 19:41:31 by sizj
[其他] 【求助】做锐钛矿结构 (6/429) maruimin 2009-04-24 2009-04-25 19:04:58 by neweroica
[其他] 【求助】求助 a-FeOOH 的结构参数和原子坐标 5 (0/171) lxm209 2009-04-25 2009-04-25 17:46:01 by lxm209
[Gaussian] 【求助】关于聚合物分子构造 (4/326) zzhenry 2009-04-24 2009-04-25 00:52:32 by neweroica
[Gaussian] 【求助】关于IRC的问题? (6/522) qzhaosdu 2009-04-18 2009-04-24 23:17:54 by majun04
[其他] 【求助】谁能给个bomd的输入文件?!!! (4/522) musterants 2009-04-24 2009-04-24 22:12:13 by musterants
[Gaussian] 【讨论】拉曼活性怎么转变为拉曼强度? (3/554) lorna639 2009-04-24 2009-04-24 21:42:23 by 老虎大王
[Gaussian] 【讨论】基函数集选得越大越好吗? (8/515) xiaoqiu007 2009-04-20 2009-04-24 19:21:49 by dummy1
[Gaussian] 【求助】请问怎样分析有给受体的分子中的电荷转移情况呢 (5/899) lmxue 2009-04-16 2009-04-24 19:16:20 by dummy1
[Gaussian] 【求助】有关基组的详细介绍 (评阅-10) (9/567) fspdlh 2009-04-22 2009-04-24 18:06:18 by neweroica
[Gaussian] 【求助】请教g03e01td出错 (2/162) quantum999 2009-04-24 2009-04-24 17:16:44 by quantum999
[Gaussian] 【求助】高斯频率计算问题 (9/1409) maruimin 2009-04-20 2009-04-24 17:03:27 by maruimin
[量化新手 ] 【求助】急:求助酞菁锰和酞菁铁的分子轨道及电子排布 10 (0/195) limingtiaan2 2009-04-24 2009-04-24 15:30:35 by limingtiaan2
[Gaussian] 【求助】关于对称性的问题 (5/251) zzhenry 2009-04-23 2009-04-24 14:10:02 by zzhenry
[其他] 【求助】求这三本书 (6/441) hn_zht 2009-04-13 2009-04-24 12:01:23 by dragonsnow
[其他] 【求助】如何找到碳酸钙的分子结构图 (2/181) sunxiao 2009-04-24 2009-04-24 10:08:19 by sunxiao
【讨论】NBO5.0的输入文件怎么设啊,怎么从Gaussian03里的文件导出啊, (3/433) zlf412 2009-04-15 2009-04-24 09:11:29 by jyki
[Molpro/ ] 【求助】请教MRCI计算中 HF不收敛的问题 (2/260) Gariel 2009-04-23 2009-04-24 09:07:24 by Gariel
[Gaussian] 【求助】关于高斯结果后续分析处理的问题——如何画出分态密度 (2/209) zlding 2009-04-23 2009-04-24 09:05:32 by zlding
[Gaussian] 【求助】[求助] 高斯输入错误 (3/326) zyr3365754 2009-04-23 2009-04-24 08:22:49 by quantum999
[其他] 【分享】诚恳获求分子模拟论坛注册码!! (3/181) musterants 2009-04-22 2009-04-24 07:59:18 by qixingbao07
[Gaussian] 【求助】象G1、G2、G3这样的组合算法能够应用到含有过渡金属原子的络合物吗? (3/347) majun04 2008-09-01 2009-04-24 03:13:17 by beefly
[Gaussian] 【求助】虚频的问题 (1/145) zhaideming 2009-04-23 2009-04-23 21:16:33 by neweroica
[量化图形 ] 【求助】按照网上的方法去掉GaussView 3.07启动警告窗口还是不行啊 (2/137) hekulaizai 2009-04-23 2009-04-23 20:16:59 by hekulaizai
[Gaussian] 【求助】用IRC确定过渡态时关键词怎么写 (3/528) zylrqq 2009-03-03 2009-04-23 19:32:30 by neweroica
[量化图形 ] 【求助】怎么进行gv 中的复制粘贴问题 (3/311) zhousun888 2009-04-22 2009-04-23 19:31:39 by neweroica
[Gaussian] 【求助】用Gaussian做分子对接基本步骤是什么啊? 6 (2/378) fairytale9687 2009-04-22 2009-04-23 16:10:40 by zzhenry
[Gaussian] 【求助】如何从log文件中找HOMO,LUMO的具体数值 5 (5/670) tritiger 2009-04-22 2009-04-23 15:14:50 by zzhenry
[Gaussian] 【求助】如何从gaussian结果中,得到Fock矩阵? (3/295) hbnuwangshuling 2009-04-21 2009-04-23 14:49:19 by hbnuwangshuling
[Gaussian] 【求助】"The electronic state is 3-A" 是什么意思 (2/191) dols80 2009-04-22 2009-04-23 10:21:51 by lzjjlu
[版务] [关贴]【分享】任命loovfnd 为本版实习版主    ( 1 2 3 ) (29/412) csfn 2009-04-21 2009-04-23 09:28:48 by lzjjlu
[Gaussian] 【讨论】Gaussian处理重金属元素真的不行吗? (8/471) xiaoqiu007 2009-04-19 2009-04-23 09:05:30 by 3867826
[Gaussian] 【求助】IRC与Freq (5/530) wfchem 2009-04-13 2009-04-23 08:43:04 by rt3454l
[Gaussian] 【讨论】如何用GAUSSIAN计算一个反应的吉布斯自由能 (7/1814) 芝麻582 2009-04-14 2009-04-22 23:14:58 by majun04
[其他] 【求助】请问有能够根据多肽序列和结构模拟成小分子化合物的方法吗? (7/442) chemicalbiology 2009-04-20 2009-04-22 17:15:24 by yalefield
[Gaussian] 【求助】HOMO/LUMO轨道 (4/377) mary0312332 2009-04-22 2009-04-22 14:39:37 by mary0312332
[Gaussian] 【求助】请问这个2070错误是怎么回事啊 (3/471) shuikuliu 2009-04-20 2009-04-22 14:22:09 by shuikuliu
[Gaussian] 【求助】为什么激发态运算没有能量值显示? (4/489) railic 2009-04-22 2009-04-22 13:24:30 by railic
[量化图形 ] 【求助】为什么我的Gaussian view打不开out文件 (2/234) addbaby 2009-04-22 2009-04-22 13:06:54 by jyki
[Gaussian] 【求助】关于scan的设置 (5/527) lb1586551 2009-04-20 2009-04-22 13:03:47 by recoli
[Gaussian] 【求助】关于E(HOMO) E(LUMO) ∆E(HOMO-LUMO) (7/1446) zzhenry 2009-04-21 2009-04-22 11:50:18 by yuhuobuku
[Gaussian] 【讨论】大家运行gaussian软件的电脑都是什么配置? (2/244) mengxiang9251 2009-04-22 2009-04-22 11:19:17 by zzhenry
[Gamess/ ] 【求助】Gamess发表文章 (4/489) jw227 2009-04-21 2009-04-22 09:06:52 by jw227
[Gaussian] 【求助】配个服务器,建个用于gaussian计算的工作站。 (6/1431) zzhenry 2009-04-21 2009-04-22 08:36:14 by zzhenry
[Gaussian] 【求助】紧急求助 all-electron calculation 是什么意思啊 (6/246) xiguatailan 2009-04-21 2009-04-22 08:28:18 by xiguatailan
[Gaussian] 【求助】关于高斯Natural Population中Rydberg的含义 (3/967) shenhai1315 2009-04-21 2009-04-22 07:55:48 by quantumor
[量化图形 ] 【求助】差密度图 5 (3/2817) huangry2006 2009-04-16 2009-04-21 23:22:15 by xuefei06
[Gaussian] 【求助】过渡态优化时,SCF 出错,如何解决???? (3/391) kuguawang 2009-04-19 2009-04-21 19:14:51 by kuguawang
[其他] 【求助】做POP时候的机组可以与优化时的机组不同吗 (1/87) minmin_0082003 2009-04-21 2009-04-21 15:23:47 by recoli
[Gaussian] 【求助】学习过渡搜索,出错2070, (3/259) xhz1967 2009-04-17 2009-04-21 13:19:41 by xhz1967
[Gaussian] 【求助】如何运用swizard软件? (2/262) gonghf07 2009-04-21 2009-04-21 12:19:30 by gonghf07
[Gaussian] 【求助】 跃迁偶极矩计算 (6/934) jdshiying 2009-03-16 2009-04-21 10:31:04 by Jasminer
[Gaussian] 【求助】谁有工作站,帮我算一下    ( 1 2 ) (11/506) tritiger 2009-04-14 2009-04-21 09:23:28 by tritiger
[Gaussian] 【讨论】计算单点能? (7/521) 皓儿165 2009-04-20 2009-04-21 09:16:06 by 皓儿165
[Gaussian] 【求助】如何修改尖锐的审稿意见 [Gaussian] 13 (6/578) lhlaocao 2009-04-16 2009-04-21 08:55:47 by lhlaocao
[Gaussian] 【求助】用高斯能算钴的基态稳定性吗? (3/390) jiayanhui 2009-04-20 2009-04-20 21:30:10 by gonghf07
[Gaussian] 【求助】什么是QCISD?QCISD到底有多费时? (3/375) xiaoqiu007 2009-04-19 2009-04-20 20:39:32 by xiaoqiu007
[Gaussian] 【求助】gaussian中的oniom (2/234) 布丁3835 2009-04-17 2009-04-20 20:29:59 by 布丁3835
[其他] 【求助】仿真过程的参数问题 (2/91) gaobayang 2009-04-20 2009-04-20 20:15:24 by gaobayang
[其他] 【求助】5金币申请分子模拟论坛邀请码 (5/305) yyx19840628 2009-04-20 2009-04-20 19:41:08 by bay__gulf
[其他] 【讨论】有没有进行小分子与小分子对接的软件? (4/357) peace1127 2009-04-15 2009-04-20 19:35:33 by tjegg
[其他] 【求助】求分子模拟论坛的邀请码,谢谢 (2/224) minmin_0082003 2009-04-20 2009-04-20 19:11:38 by bay__gulf
[Gaussian] 【求助】激发态的偶记距比基态有时候小有时大是怎么回事。(5金币) (4/402) loovfnd 2009-01-07 2009-04-20 17:47:25 by loovfnd
[其他] 【求助】rasmol 绘制出的团簇图形缺键的原因 (5/856) nini2008 2009-04-07 2009-04-20 16:17:45 by lei0736
[Gaussian] 【求助】【求助】计算nics的输出文件 (1/332) mnilj 2009-04-20 2009-04-20 15:59:38 by lzjjlu
[量化图形 ] 【求助】请问这个图怎么画的 (9/821) jerryking 2009-04-16 2009-04-20 10:41:56 by iamddba
相关版块跳转
查看