24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅

管理团队 (金币库 106961 充值 )

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

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
19065117/191首页上一页115116117118119120下一页
全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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] 困死了 myrtle 2026-06-11 刚刚
[Molpro/ ] [已完结]multi 能量收敛，ROHF不收敛 (1/740) luqing6879 2012-12-17 2012-12-17 14:38:49 by fmklz
[Gaussian] [已完结]Gaussian计算出的正逆反应速率常数问题 (2/1101) zhoulm338 2012-12-13 2012-12-17 14:11:02 by wswork
[Gaussian] [已完结]新人简单问题，希望有大神解答 (4/560) sweety0807 2012-12-16 2012-12-17 13:42:36 by luosizuo
[Multiwfn] 建议multiwfn开发GUI界面 文件打开什么的效率太低了    ( 1 2 ) (10/2745) t13340033021 2012-12-15 2012-12-17 09:42:26 by quantumor
[Gaussian] [已完结]请大家指导一下苯炔这个结构用gauss view怎么画，谢谢！ (0/792) 日光倾城echo 2012-12-16 2012-12-16 19:43:45 by 日光倾城echo
[Gaussian] [已完结]如何判断物质哪个位点最容易跟另外一个分子反应 (4/1734) Forfutureto 2012-12-14 2012-12-16 18:06:58 by aywater
[个人文集] 我对于量子化学与微观粒子波动性的个人理解。。望有人指点 (评阅+5) (7/1766) 我爱欧子 2012-12-09 2012-12-16 17:57:10 by winsaint
[Gaussian] [已完结]高斯计算分解反应时优化后的两个产物之间是否存在相互影响 (0/446) manester52 2012-12-16 2012-12-16 14:21:09 by manester52
[Gaussian] [已完结]输入文件的错误 (4/628) 铁甲威虫 2012-12-15 2012-12-16 11:54:10 by 铁甲威虫
[Gaussian] [已完结]二氟化氢离子的结构怎么画 (1/4202) liuwenfang 2012-12-11 2012-12-16 11:38:35 by huilaoshu999
[Gaussian] [已完结]过渡态 不收敛 (6/844) B612 2012-12-14 2012-12-16 10:10:13 by B612
[Gaussian] [已完结]求助苯炔的计算问题，如何计算苯炔的最优结构以及电荷密度。 (7/1409) 日光倾城echo 2012-12-13 2012-12-14 21:16:12 by 日光倾城echo
[Molpro/ ] [已完结]请问molpro加电场的问题 (1/498) hdh912 2012-12-12 2012-12-14 17:00:22 by fatpig8832
[Gaussian] [已完结]我这个输入文件对不对呀，求指教 (1/385) wynli 2012-12-13 2012-12-14 15:21:06 by ZZU2011
[Gaussian] [已完结]cub文件减法问题 (1/596) lmyiop 2012-12-14 2012-12-14 15:02:25 by zhou2009
[其他] 请教化学的同学 关于分子器件的问题 (0/418) wanwanq 2012-12-14 2012-12-14 13:31:13 by wanwanq
[Gaussian] [已完结]关于高斯二阶极化率的原子单位和国际单位的转换 (1/1396) xxjiang 2012-12-13 2012-12-14 11:25:18 by exabyss916
[Linux应 ] [已完结]高人求教 ，F-Cecure SSH Client 怎么样实现在非实验室的条件下远程登录？ (4/1342) lijing00011 2011-12-23 2012-12-13 20:02:31 by modest
[Gaussian] [已完结]构型优化和文献不一致怎么办？ (8/1237) wofjg2008 2012-12-11 2012-12-13 16:27:22 by fatpig8832
[Molpro/ ] [已完结]molpro 算例求助 (0/474) duthg 2012-12-13 2012-12-13 16:12:00 by duthg
[Gaussian] [已完结]求助如何计算甲基苯炔的能量以及电荷密度 (0/238) 日光倾城echo 2012-12-13 2012-12-13 15:57:50 by 日光倾城echo
[其他] [已完结]金属结核能 (3/389) 179510317 2012-12-13 2012-12-13 14:25:46 by 179510317
[量化新手 ] [已完结]量化初级同学，想请教一下关于分子磁体方面的研究 (0/288) 幸福方方 2012-12-12 2012-12-13 14:16:36 by 幸福方方
[Gaussian] [已完结]如何用高斯计算spin-rotation canstant? (0/602) mswang1971 2012-12-11 2012-12-13 14:14:47 by mswang1971
[Turbomo ] [已完结]Turbomole结构优化金属有机簇出错 (0/641) hjlyyc 2012-12-12 2012-12-13 14:12:56 by hjlyyc
[量化新手 ] [已完结]量子力学问题急求帮助，在线等。 (0/432) 杜兰 2012-12-13 2012-12-13 11:46:53 by 杜兰
[其他] 【分享】数据备份的好帮手——FileGee个人免费版 (评阅+10) (QC强帖+1)(9/1930) lihb734 2010-12-22 2012-12-12 21:22:42 by zhchzhsh2076
[Gaussian] [已完结]算反应活化能需要完全优化反应物吗？ (2/562) t13340033021 2012-12-11 2012-12-12 18:23:59 by ZZU2011
[Gaussian] [已完结]考虑溶剂化效应时出现虚频怎么办？    ( 1 2 ) (评阅-40) (14/1748) xiaowandouer 2012-12-03 2012-12-12 17:50:33 by wangsihang
[Gaussian] [已完结]【求助】6-31基组能算出构型6-311怎么都算不出来？ (4/858) xiayan25 2012-12-10 2012-12-12 16:23:12 by ZZU2011
[Gaussian] gaussian结构优化 (2/1965) qingxueer 2012-12-12 2012-12-12 16:06:09 by wangsihang
[Gaussian] [已完结]Gaussian 报错 谢谢各位了 (3/903) daniell251 2012-12-12 2012-12-12 10:20:28 by daniell251
[Gaussian] 理论怎么模拟Fluorescence excitation spectrum (4/577) qxd568910294 2012-10-11 2012-12-12 07:56:11 by qxd568910294
[Gaussian] [已完结]过氧键 均裂 (4/1507) yanruo1990 2012-12-10 2012-12-11 22:37:32 by huilaoshu999
[Gaussian] [已完结]反应通道 (3/612) lmingshu 2012-12-10 2012-12-11 21:43:11 by lingch1990
[Gaussian] [已完结]利用DFT计算优化分子离子，如何选择U还是Rb3lyp？ (7/1298) luosizuo 2012-12-10 2012-12-11 20:23:34 by superfcc
[Gaussian] 关于范德华校正的疑问 (4/1464) goodmood660 2012-12-08 2012-12-11 14:34:14 by su-b08
[Gaussian] 【求助】关于生成COSMO时出现的2070错误 (6/2335) happyfly1786 2010-07-16 2012-12-11 10:42:59 by lihb734
[Gaussian] [已完结]如何在gaussian view03中画一中虚线的键？？？ (8/3079) 铁甲威虫 2012-12-10 2012-12-10 21:27:54 by luosizuo
[量化新手 ] [已完结]求助文献下载（已附地址） Wiley (评阅+1) (1/600) lozai 2012-12-10 2012-12-10 21:19:15 by znphoon_ok
[Gaussian] [已完结]请问这个势能面扫描文件哪错了    ( 1 2 ) (11/1903) sheandliwei 2012-12-05 2012-12-10 20:13:36 by sheandliwei
[其他] [已完结]醋酸铜每个氧向铜提供的电子数 (0/267) 幸福男人 2012-12-10 2012-12-10 19:11:55 by 幸福男人
[其他] hω/kT代表什么意思？ (0/576) future4us 2012-12-10 2012-12-10 17:18:15 by future4us
[其他] [已完结]polyrete (0/340) cj陈娇 2012-12-10 2012-12-10 14:26:32 by cj陈娇
[Gaussian] [已完结]势能面扫描 (6/832) weilikang 2012-11-27 2012-12-10 14:03:33 by luosizuo
[Gaussian] [已完结]溶剂化作用对结合能的影响 (0/829) superfcc 2012-12-10 2012-12-10 11:33:28 by superfcc
[Gaussian] [已完结]如何计算溶剂对反应的影响 (1/681) liujkbenben 2012-12-06 2012-12-10 11:24:11 by superfcc
[其他] 谁说linux下木有好玩的游戏的？ (9/1067) 寒雨人生 2012-12-07 2012-12-10 08:44:23 by 南飞探
[其他] [已完结]振子强度的计算 (评阅+2) (4/1824) loverainyday 2012-11-27 2012-12-10 00:15:59 by wisdom182
[其他] [已完结]理论计算 结构优化和紫外能级跃迁求助 (1/498) renshenglu0 2012-12-07 2012-12-09 23:19:37 by wisdom182
[Gaussian] [已完结]求助一篇博士论文，作者是北京师范大学的陈世稆！导师方维海 (1/898) luosizuo 2012-11-14 2012-12-09 16:57:10 by nickey910
[Gaussian] [已完结][关贴]Z-matrix中常用化学键长度 (1/599) 490105179 2012-12-08 2012-12-09 10:49:13 by t13340033021
[Gaussian] [已完结]请问高斯如何使用自己输入的基组？ (2/2325) crystal6999 2012-12-07 2012-12-09 10:46:16 by luosizuo
[Gaussian] [已完结]快疯了 用QST2算过渡态 重复N次都出错 (6/1131) tangshi141 2012-04-30 2012-12-09 07:43:23 by dai_shen844
[Gaussian] [已完结][关贴]关于得到分子波函数的问题    ( 1 2 ) (QC强帖+1)(12/2710) feynman1965 2012-11-14 2012-12-09 02:58:55 by virtualzx
[Gaussian] [已完结]求牛人解决运行报错问题    ( 1 2 ) (18/1973) sweety0807 2012-12-06 2012-12-08 20:26:39 by sweety0807
[ADF/Dal ] [已完结]几何优化问题 (0/352) wucx1234 2012-12-08 2012-12-08 17:23:48 by wucx1234
[其他] 文章的状态变来变去，晕了 (49/2076) yulu1818 2012-04-27 2012-12-08 14:41:53 by cici840219
[Gaussian] [关贴]高斯里面计算得到的自旋密度 (1/621) 798879443 2012-12-07 2012-12-08 13:58:40 by t13340033021
[量化新手 ] [已完结]gaussian view5.0 算不了HOMO,LUMO轨道？？    ( 1 2 ) (16/2564) lingao 2012-09-23 2012-12-08 13:43:56 by 490105179
[Gaussian] [已完结]关于内坐标的问题 (6/1878) feynman1965 2012-10-13 2012-12-08 13:11:50 by chenggong2008
[Gaussian] [已完结]gaussian的集群计算 (0/744) kent1022 2012-12-07 2012-12-08 10:01:37 by kent1022
[Gaussian] 过渡态考虑溶剂化要不要重新优化？ (0/461) t13340033021 2012-12-08 2012-12-08 10:00:49 by t13340033021
[Gaussian] [已完结]过渡态 (7/941) B612 2012-12-05 2012-12-07 21:04:29 by ryxiao
[Gaussian] [已完结]这种复合物该怎么计算？ (5/1535) nedved33 2012-06-28 2012-12-07 18:31:05 by 喻儿在线
[量化图形 ] 【求助】寻找一份gaussian view 的使用手册 (6/1878) tangbaowei 2010-05-26 2012-12-07 16:21:36 by wzh8966
[Gaussian] [已完结]请问 Calculated ORD Gaussian 如何输入？ (0/348) chuchu6816 2012-12-07 2012-12-07 14:16:30 by chuchu6816
[Gaussian] [已完结]分子极化率计算求教 (2/478) emai1l 2012-12-07 2012-12-07 14:07:28 by emai1l
[Semi-em ] [已完结]lnux下如何安装mpoac (1/712) astringent 2012-12-07 2012-12-07 13:17:23 by gmy1990
[Gaussian] 【求助】G03和G09中TDDFT计算激发态的不同，请大伙指点一些 (5/1773) loovfnd 2010-10-25 2012-12-07 12:20:10 by lilachi
[Gaussian] [已完结]高斯03计算的时候出现，Diagonalization in DiagDN via DSPEV failed (0/344) luosizuo 2012-12-07 2012-12-07 09:54:13 by luosizuo
[Gaussian] [已完结]下载赝势基组的使用    ( 1 2 ) (10/2311) t13340033021 2012-12-05 2012-12-06 22:55:43 by t13340033021
[Gaussian] [已完结]error in internal coordinate (1/558) wangsihang 2012-12-04 2012-12-06 22:47:10 by 半截烟洋洋
[Gaussian] [已完结]关于3MLCT的问题？ (3/1063) thonry 2012-12-04 2012-12-06 20:47:52 by lihb734
[Gaussian] [已完结]关于TD-DFT优化构型并计算频率的问题    ( 1 2 ) (12/3212) suosuosky 2012-03-07 2012-12-06 20:00:26 by zyhappy
[Gaussian] 【求助】【已完结】G09计算单重三重激发态结果分析 (19/2531) ant6165 2012-07-14 2012-12-06 16:49:25 by huilaoshu999
[Gaussian] [已完结]gaussian优化收敛问题 (2/642) celine蔡 2012-12-05 2012-12-06 15:25:38 by chhuang0802
[Gaussian] [已完结]不能提交任务 (3/880) fdyuxchn 2012-12-05 2012-12-06 12:26:02 by chembetsey
[其他] [已完结]number of LUMO level per volume for triplet states in N3 dye (1/369) acnes 2012-12-06 2012-12-06 10:54:48 by zhoufeng1982
[Gaussian] [已完结]求自旋多重度的算法，请高手解答一下，急用。先谢谢了。 (2/521) wofjg2008 2012-12-06 2012-12-06 10:01:23 by wofjg2008
[Gaussian] [已完结]高斯在计算BOMD时报错，在03上计算总是错，而在09上计算没有问题。 (2/879) luosizuo 2012-12-05 2012-12-06 09:36:21 by luosizuo
[Gaussian] 【求助】请问各个原子在前线轨道中的系数怎么求？ (3/1557) 313588908 2011-01-03 2012-12-06 09:24:11 by t13340033021
[ADF/Dal ] [已完结]ADF使用方法的视频 (3/1199) wucx1234 2012-10-03 2012-12-06 08:09:46 by wucx1234
[Linux应 ] 【求助】求助polyrate的安装    ( 1 2 ) (10/1671) lb1586551 2011-01-26 2012-12-06 07:24:47 by arsc
[Gamess/ ] [已完结]求助，用GAMESS的GVB-PP计算F2体系的问题。 (1/707) musterants 2012-12-02 2012-12-05 23:49:25 by musterants
[Gaussian] [已完结]高斯错误Diagonalization in DiagDN via DSPEV failed (0/1009) luosizuo 2012-12-05 2012-12-05 21:53:44 by luosizuo
[HyperCh ] [已完结][关贴]请教NWchem中的swap和reorder这两个directive是什么意思？ (3/1004) cenwanglai 2012-11-22 2012-12-05 20:54:03 by beefly
[Gaussian] [已完结][关贴]大分子的静电势图的问题 (3/649) 铁甲威虫 2012-12-04 2012-12-05 20:36:32 by 铁甲威虫
[Gaussian] [已完结]急求ｃｈｅｍｏｆｆｉｃｅ　２００４ (3/626) vivi9988 2012-12-05 2012-12-05 20:28:40 by vivi9988
[其他] [已完结]含砷，氯分子方法和机组请教 (0/281) wangf811 2012-12-05 2012-12-05 14:06:15 by wangf811
[版务] 版务讨论帖 (9/611) cenwanglai 2012-11-06 2012-12-05 13:36:48 by cenwanglai
[Gaussian] [已完结]跪求Windows下的并行Gaussian (2/568) lixf 2012-02-21 2012-12-05 13:21:02 by luojin7653
[Gaussian] [已完结]高斯加电场 (0/1094) luob 2012-12-05 2012-12-05 10:35:35 by luob
[Gaussian] [已完结]求助关于染料敏化太阳能电池中氧化还原介质的计算方面 (1/374) caihongguodu 2012-12-04 2012-12-05 09:52:46 by caihongguodu
[Gaussian] [已完结]求助如何计算构效关系中的分子结构参数 (1/592) njuctchem 2012-12-01 2012-12-05 09:40:04 by CKX
[Linux应 ] [已完结]polyrate计算速率常数-这两个输入文件能否得出结果 (1/490) ping_liu 2012-10-25 2012-12-05 09:18:40 by arsc
[其他] [已完结]原子轨道和波函数 (5/1922) lrlrwu 2012-11-04 2012-12-04 20:49:20 by 雪狼乖乖
19065117/191首页上一页115116117118119120下一页
相关版块跳转
查看