24小时热门版块排行榜    

CyRhmU.jpeg
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 106926 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
122496/123首页上一页456789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] AI论文写作工具：是科研加速器还是学术作弊器？ 13721054213 2025-12-05 刚刚
[Gaussian] Gaussian计算出现多个freq是负数，虚频怎么办 30 (3/1519) afko9138 2020-12-14 2021-01-06 09:49:06 by lkhy
[Gaussian] [求助] 求助windows版Gaussian软件 和Gview06软件各一份 20 (1/992) huilaoshu998 2020-12-20 2021-01-06 09:45:47 by lkhy
[Gaussian] 已知化合物的晶体结构及数据，想进行化学计量学的计算？有偿求助！！！ 100 (0/516) lhqtcm 2021-01-04 2021-01-04 21:19:45 by lhqtcm
[Gaussian] 求助 10 (1/671) ZHY.. 2020-12-31 2021-01-02 16:56:17 by paramecium86
[Gaussian] [已完结]怎么用高斯模拟化合物的紫外光谱？关键词是什么？ (3/1834) tianozhou 2012-01-09 2020-12-28 18:49:52 by wenzhang123
[Gaussian] [已完结]Gaussian16怎么用PBE0-D3 (1/2086) afko9138 2020-12-24 2020-12-25 03:41:24 by paramecium86
[Gaussian] [已完结]求教怎么判单我这种金属配合物的电荷？ (1/1082) z472673893 2020-12-24 2020-12-24 20:05:47 by paramecium86
[Gaussian] [已完结]能否用高斯软件计算反应的能量变化？ (7/2450) LJY2513 2017-11-27 2020-12-24 14:27:51 by 林庆元
[Gaussian] [已完结]Gauss计算加了溶剂化以后，就不收敛了 (1/918) zhy嘿哈 2017-03-20 2020-12-24 05:17:13 by 目标是jd
[Gaussian] [已完结]求推荐DFT计算80个原子的金属锌配合物所有的方法 (1/646) afko9138 2020-12-23 2020-12-23 03:49:01 by paramecium86
[Gaussian] [已完结][关贴]求助Gaussian16 linux 64安装包 (0/633) 花生米+番茄 2020-12-18 2020-12-18 13:19:48 by 花生米+番茄
[SAPT/AO ] 请问有谁知道对一些包含碘原子或Xe原子的分子团簇进行SAPT分析的输入文件格式？ 100 (0/627) 卢涛 2020-12-17 2020-12-17 15:09:01 by 卢涛
[其他] [已完结]请问谁有pymol能发给我你下吗，多谢 (8/2111) 萌鬼在线 2019-12-14 2020-12-16 11:56:44 by 孤狼1
[Gaussian] [已完结]求助 (7/1093) 双马尾即正义 2020-12-15 2020-12-15 20:12:32 by paramecium86
[Gaussian] [已完结]求问出现link died (1/1364) afko9138 2020-12-12 2020-12-12 04:54:04 by paramecium86
[Gaussian] M062X/def2TZVPP怎么选呢？初次用高斯，自学。拜谢！ 25 (1/2109) 我勒个去去去 2020-12-11 2020-12-11 16:21:23 by paramecium86
[Gaussian] 结构优化和单点能 5 (0/667) 橙子?? 2020-12-10 2020-12-10 11:22:21 by 橙子??
[Gaussian] [已完结]怎么用Gaussian算反应过程中过渡态中间体等能量的变化 (1/894) afko9138 2020-12-09 2020-12-09 20:38:00 by paramecium86
[量化新手 ] 文献下载 5 (0/769) cs2264 2020-12-08 2020-12-08 08:13:58 by cs2264
[Gaussian] [已完结]高斯自带例子 (1/724) cgzhong 2020-12-08 2020-12-08 02:54:55 by paramecium86
[Gaussian] PSA计算 5 (0/488) 药丸加? 2020-12-07 2020-12-07 22:25:54 by 药丸加?
[Gaussian] [已完结][关贴]求linux 版本gaussian G09 安装包l (1/680) 加纳岛精灵 2020-12-07 2020-12-07 20:52:45 by 梧桐77
[Gaussian] [已完结]密度泛函和含时密度泛函有什么区别 (2/2830) 122ybb 2015-01-26 2020-12-06 20:27:03 by yangchen123
[Gaussian] [已完结][关贴]求一份gaussian 09 e以上的版本 多谢了 win 或者 linux都可以 (0/496) eshenyeshen 2020-12-02 2020-12-02 11:05:53 by eshenyeshen
[Gaussian] [已完结]使用TS获得过渡态，虚频数值与文献能对上，但是虚频振动方面相反，求助！ (4/1198) 学员0l2Mkk 2020-11-21 2020-11-27 21:07:48 by JDCooper
[Gaussian] [已完结]求问Gaussian03能否计算CD(圆二色)？ (8/1603) 挚爱紫金 2016-03-14 2020-11-25 16:05:47 by 简单..
[Gaussian] 高斯计算 100 (1/686) 忱心羲梦 2020-11-24 2020-11-24 18:19:54 by wzhsun
[ChemOff ] [已完结]chem 3D中如何知道分子的直径或者体积 (7/11972) 平_原 2014-08-20 2020-11-24 11:05:08 by 豆包爱汤圆
[Gaussian] [已完结][关贴]求64位linux版 Gaussian09 D安装包，谢谢！ (0/548) wt00000110 2020-11-23 2020-11-23 15:15:24 by wt00000110
[Gaussian] 二维柔性扫描遇到的问题 13 (0/771) myw123456 2020-11-17 2020-11-17 09:03:45 by myw123456
[Gaussian] [已完结]柔性扫描的result结果怎么找到 (1/1443) myw123456 2020-11-16 2020-11-16 13:25:35 by paramecium86
[Gaussian] [已完结]求Gaussian 64位的windows版本，    ( 1 2 ) (13/3722) s044154lyg 2018-12-14 2020-11-15 12:36:35 by 董honor
[量化新手 ] polyrate中ifreq设置 6 (0/849) TaoB 2020-11-15 2020-11-15 11:21:04 by TaoB
[Gaussian] [已完结][关贴]求助一份Linux版本的Gaussian09软件包 (3/999) qyyos 2020-11-14 2020-11-14 22:19:45 by Nilman
[其他] [已完结]有谁有清华大学庄鹏飞的高等量子力学的讲义？ (6/2675) bemyselfbio 2019-02-03 2020-11-14 09:07:19 by glacierpan
[Gaussian] [已完结][关贴]求高斯09软件和配套的gaussview (0/882) Shirley0313 2020-11-13 2020-11-13 15:45:15 by Shirley0313
[Gaussian] 高斯计算能量 5 (0/1104) 1996lyn 2020-11-11 2020-11-11 15:54:48 by 1996lyn
[ADF/Dal ] [已完结]ADF的ReaxFF报错：mpirun: Drive is not a network mapped - using local drive. (2/2169) 313804869 2019-12-10 2020-11-08 20:49:13 by suncener
[ADF/Dal ] [已完结][关贴]求gaussian09d.01 linux 64位版本软件包，万分感谢！！！ (0/673) danni511 2020-11-08 2020-11-08 16:51:49 by danni511
[Gaussian] QST2优化三天了，还没有结束，帮忙看下有没有问题 5 (3/1147) sealanlan 2020-10-22 2020-11-07 22:46:09 by wolfzhong
[Gaussian] [已完结]高斯计算化学键能求助 (4/1403) hee_csu 2018-10-24 2020-11-07 19:33:20 by wolfzhong
[Gaussian] [已完结][关贴]求Gaussion03或09软件，答谢 (0/559) njuchemrabbit 2020-11-06 2020-11-06 10:06:08 by njuchemrabbit
[Gaussian] 求个G16 avx版 50 (0/858) minbad 2020-11-05 2020-11-05 13:46:23 by minbad
[Gaussian] [已完结]两个结构类似的分子做柔性势能面扫描，结果差别很大，可否帮忙看下怎么回事？ (5/2319) sealanlan 2020-10-30 2020-11-01 17:12:34 by paramecium86
[Linux应 ] 求教，怎么用winSCP/putty分子结构的优化？求解下图操作错在哪里？ 10 (1/1474) 莫吉托 2020-10-29 2020-10-30 01:28:54 by paramecium86
[Gaussian] [已完结]求资源chemcraft (5/1603) tianmafei 2020-02-16 2020-10-24 23:11:51 by funny1dog
[Gaussian] 自旋密度绘制 5 (1/700) wllneedlearn 2020-10-22 2020-10-23 12:39:43 by paramecium86
[ChemOff ] Chem3d怎么和gaussian连接？ 60 (0/1196) ....2 2020-10-23 2020-10-23 01:45:16 by ....2
[Gaussian] 求助：金属团簇Fe-NU-1000所带电荷及自旋多重度的判断 15 (5/2024) xiapin 2020-10-15 2020-10-22 23:56:40 by xiapin
[Turbomo ] 哪位有 Turbomole 教程 求分享 10 (0/1070) 大力2010 2020-10-22 2020-10-22 10:58:47 by 大力2010
[量化新手 ] [已完结]分子的基频振动频率怎么算？ (2/2816) 白随风 2020-07-23 2020-10-20 12:00:59 by 白随风
[Gamess/ ] [已完结]用chembio3D自带的gamess计算，程序如下，出现中断，请高手帮忙分析一下是什么原因！ (6/2493) xjyuanxj 2012-11-18 2020-10-09 19:16:50 by 颜朽儿
[Gaussian] [已完结][关贴]求guassian和guassian view 资源 (0/441) 三花的花 2020-10-09 2020-10-09 16:59:15 by 三花的花
[Gaussian] [已完结][关贴]求Gaussian09 Windows10 64位版本安装包，谢谢！win10 64位！ (1/1085) smayday 2020-10-08 2020-10-08 01:18:19 by 胡竹峰
[Gaussian] [已完结]有人在mac上成功安裝過gaussian嗎？    ( 1 2 ) (11/3060) meper 2013-09-27 2020-10-07 18:59:02 by lastzealot
[Gaussian] [已完结][关贴]求助windows 10操作系统的高斯09软件和配套的gaussview,哪位大佬分享一下，谢谢？ (0/774) 一枚子 2020-10-07 2020-10-07 17:51:00 by 一枚子
[Gaussian] [已完结][关贴]求gaussian09 linux64位版本 (0/598) 背影里的微笑 2020-10-06 2020-10-06 19:38:54 by 背影里的微笑
[Gaussian] [已完结]求高斯软件 (5/1141) 弄潮儿669 2019-07-26 2020-10-06 17:15:01 by 薄凉月左、
[Gaussian] [已完结]求助windows 10操作系统的高斯09软件和配套的gaussview    ( 1 2 3 ) (22/3218) lymyan 2019-12-02 2020-10-06 17:09:53 by 薄凉月左、
[量化图形 ] [已完结]G09在Linux下的ntrex1错误 (3/2891) vincentmomo 2016-11-27 2020-10-05 13:00:05 by mgfudan
[Gaussian] 溶剂环境下计算小分子配合物荧光发射的振荡问题 10 (1/1464) simiamest 2020-10-04 2020-10-04 18:29:39 by beefly
[量化新手 ] 求助 6 (0/720) big rain 2020-10-03 2020-10-03 13:17:59 by big rain
[量化新手 ] [已完结]哪些软件可以做eom-ip-ccsd计算 (4/1349) exabyss916 2016-02-29 2020-10-02 09:24:19 by asdkxxx
[Gaussian] 高斯输出文件各部分参数的含义 20 (2/1302) 菜小菜加油 2020-09-30 2020-09-30 14:45:37 by 天天进步啊
[量化新手 ] 如何计算在立体环各个平面上的芳香性 10 (1/1394) 温阿温i 2020-09-30 2020-09-30 10:06:49 by paramecium86
[Gaussian] [已完结][关贴]求Gaussian09 ,gaussview windows版本安装包 (0/551) wanghui432 2020-09-29 2020-09-29 11:14:14 by wanghui432
[Gaussian] [已完结][关贴]求 win10操作系统 (64位) Gaussian软件安装包， (0/534) chlemail 2020-09-28 2020-09-28 11:57:18 by chlemail
[Gaussian] [已完结]求Gaussian软件用的基组pcSseg-1（C、H、O、N） (4/1452) hee_csu 2020-09-27 2020-09-28 11:08:22 by paramecium86
[其他] 求助 6 (0/457) big rain 2020-09-27 2020-09-27 22:02:43 by big rain
[其他] [已完结]南京大学化学系理论与计算化学研究所怎么样 (5/3612) 15216105346 2016-10-03 2020-09-27 14:01:50 by 不羁13
[Gaussian] 计算新手_电荷和多重度问题 20 (1/772) 18235483428 2020-09-23 2020-09-23 22:59:06 by paramecium86
[Gaussian] [已完结]QTS2运行时停留在L103 (1/817) gscn 2020-09-23 2020-09-23 22:29:42 by paramecium86
[量化新手 ] 求教怎样用gaussview把计算过程在文章中以存档条目呈现 50 (1/872) 独行无疆 2020-09-23 2020-09-23 22:15:30 by paramecium86
[其他] 求ABC安装包和教程 5 (0/466) wulalababa 2020-09-23 2020-09-23 14:55:50 by wulalababa
[Gaussian] [已完结]MM microiterations failed 求助 (2/1252) xytk04 2014-08-07 2020-09-23 05:39:36 by 千百年的白狐
[Gaussian] [已完结]求助Gaussian 09的64位linux版本和配套的gaussview,有哪位大佬能分享一下不？ (9/2008) 科研冲啊 2019-11-26 2020-09-22 12:01:52 by 小气鬼大男人
[Gaussian] [已完结][关贴]求Gaussian09/16 ,gaussview windows版本安装包 (0/1113) sdlymzb1987 2020-09-19 2020-09-19 09:24:22 by sdlymzb1987
[Gaussian] Irc 10 (1/606) 单单单1234 2020-09-16 2020-09-17 11:03:10 by paramecium86
[Gamess/ ] 求助关于Q-chem 输入文件中$cdft部分的理解 20 (0/1585) youxx189 2020-09-15 2020-09-15 09:50:02 by youxx189
[Gaussian] [已完结][关贴]求Gaussian，Gaussianview Windows版本安装包，谢谢 (0/574) 爱睡的胖子 2020-09-15 2020-09-15 01:08:47 by 爱睡的胖子
[Gaussian] 计算有机荧光分子的吸收光谱和发射光谱 20 (1/773) 合合?合 2020-09-14 2020-09-14 23:36:58 by paramecium86
[其他] Maestro软件卸载后无法重新安装怎么办 10 (0/580) 帅帅在路上 2020-09-13 2020-09-13 18:32:21 by 帅帅在路上
[Gaussian] Gaussian计算优化问题求助 100 (1/1226) gougaozhan 2020-09-12 2020-09-12 15:13:06 by paramecium86
[Gaussian] [已完结][关贴]求Gaussian和Gaussianview的win7版本 (0/627) GOATCR7 2020-09-10 2020-09-10 16:03:23 by GOATCR7
[Gaussian] [已完结][关贴]求助Linux版的Gaussview 06 急需谢谢 (0/465) s63712006 2020-09-08 2020-09-08 23:36:57 by s63712006
[其他] [已完结]碳点 (2/1021) 鹿跑跑 2020-05-10 2020-09-08 20:53:02 by 芒果加冰
[Gaussian] 计算中自旋多重度的选择的疑惑 新手求助 15 (5/2831) simiamest 2020-09-05 2020-09-07 20:38:42 by simiamest
[Gaussian] [已完结][关贴]有兄弟有gaussianview5.0安装包吗？ (0/504) 我爱科研1206 2020-09-07 2020-09-07 10:48:21 by 我爱科研1206
[Gaussian] L510错误 10 (4/1122) 温阿温i 2020-09-05 2020-09-05 18:13:42 by 温阿温i
[量化新手 ] 构象搜索    ( 1 2 ) 30 (10/3616) sophie丁 2020-07-31 2020-09-04 22:56:51 by sophie丁
[Gaussian] 用ONIOM关键词算吸收，请问可以看分子轨道吗？    ( 1 2 3 ) 10 (21/3791) youxx189 2020-06-21 2020-09-04 12:12:16 by paramecium86
[量化新手 ] 请教，关于赖文的《量子化学》版次问题 50 (2/747) ncomm 2020-09-02 2020-09-04 07:48:43 by ncomm
[Gaussian] [已完结]用gaussian计算原子ESP或RESP电荷，如何指定原子半径？ (2/2602) lalasiji 2015-10-14 2020-09-03 16:32:01 by 红掌拨
[Gaussian] 优化轨迹 5 (1/545) 单单单1234 2020-09-02 2020-09-03 00:38:52 by paramecium86
[Gaussian] IRC路径 5 (4/1503) 单单单1234 2020-09-02 2020-09-02 15:42:43 by 单单单1234
[量化图形 ] 求助蓝磷blue phosphorus和绿磷green phosphorus的cif文件 10 (0/1300) sunjie_1018 2020-08-31 2020-08-31 14:27:43 by sunjie_1018
[Gaussian] 【求助】Linux下安装GaussView 6.0.16 30 (4/2435) lupang139 2020-08-25 2020-08-26 22:01:17 by lupang139
[NBO/AIM] [已完结]natural bond orbital (NBO) analysis (4/2350) daifuning 2016-07-15 2020-08-22 13:44:59 by weichao1103
[其他] 怎么判断激发态电子组态 5 (1/2360) qqwings 2020-08-20 2020-08-21 02:22:48 by paramecium86
122496/123首页上一页456789下一页
相关版块跳转
查看