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[热点] 请问2026国家基金面上项目会启动申2停1吗 锦衣卫寒战 2025-12-05 刚刚
[Gaussian] 2023年南京大学理论与计算化学暑期学校 (0/1009) guoxuehui 2023-05-23 2023-05-23 09:27:01 by guoxuehui
[Gaussian] 谁有gaussian09W E01的版本 50 (2/1044) aaq2800 2023-04-20 2023-05-22 20:37:51 by paramecium86
[Gaussian] 在天河二号上配置及使用不带Linda的Gaussian09    ( 1 2 ) (评阅+4) (13/2659) 下个ID见咯 2016-03-21 2023-05-20 08:18:35 by 一而三思
[Gaussian] [已完结]TD-DFT计算结果问题 (3/1337) Noiost 2023-05-19 2023-05-19 18:26:39 by paramecium86
[Gaussian] 量子化学计算软件 (0/1223) XII3049gYo 2023-05-18 2023-05-18 17:18:03 by XII3049gYo
[量化新手 ] 新版量化教材 Quantum Chemistry and Molecular Interactions by Andrew Cooksy 2014    ( 1 2 ) (95/7752) qqqqqq123456 2015-12-23 2023-05-17 19:33:40 by yuansu88
[其他] 目前只能通过活化能间接来计算速率常数吧? (1/1048) shuligaoshou 2023-05-16 2023-05-17 12:20:24 by paramecium86
[Gaussian] Gaussian计算分子前线轨道能量 10 (3/1114) LYCMY 2023-05-11 2023-05-12 00:20:58 by paramecium86
[Gaussian] 求分享一个GaussView的GMMX模块的win版安装包 28 (1/1135) direntian 2023-05-10 2023-05-10 15:16:17 by 山水ww
[Gaussian] 小白发问 (4/1142) shouwu_he 2023-05-09 2023-05-10 10:39:24 by shouwu_he
[Gaussian] 高斯bomd中的randomvelocity (2/1180) 皮卡77 2023-04-25 2023-05-09 19:29:30 by 皮卡77
[Gaussian] 【求助】标准生成热Qf与Gaussian计算的标准生成焓ΔHf不对应 10 (8/2073) PBX9502 2023-05-07 2023-05-09 12:38:55 by PBX9502
[Gaussian] NBO轨道分析 20 (1/977) 呆瓜呀呀 2023-05-08 2023-05-08 16:41:20 by 895833639
[Gaussian] Gaussian溶剂化 10 (2/1393) LYCMY 2023-05-07 2023-05-08 13:55:28 by LYCMY
[量化新手 ] 完整高清版量化入门书——计算材料学基础    ( 1 2 3 4 5 6 .. 10 ) (496/21875) haisenburg 2011-06-26 2023-05-08 11:58:16 by suosuosky
[NBO/AIM] 键能分析和AIM分析结论相反? 10 (0/751) 661288 2023-05-06 2023-05-06 21:14:50 by 661288
[NBO/AIM] NBO out文件无原子轨道 20 (5/1066) 呆瓜呀呀 2023-04-23 2023-05-06 18:07:57 by 呆瓜呀呀
[Gaussian] 投票:  【讨论】常用Gaussian的朋友过来投票:你常用的基组是什么?    ( 1 2 3 4 5 ) (评阅+5) (42/16165) yjcmwgk 2009-08-19 2023-05-06 12:51:45 by magicrao
[Gaussian] 稳定性分析 10 (0/740) 661288 2023-05-05 2023-05-05 10:23:03 by 661288
[Turbomo ] orca求输入文件模板 119 (19/1649) 15573412521 2022-03-18 2023-05-04 19:04:48 by mt13
[Multiwfn] [已完结]Multiwfn画DFT的电子密度图时,格点(grid point)处的值是如何得到的? (1/1066) shuaizhaoz 2023-05-04 2023-05-04 14:55:50 by paramecium86
[Gaussian] 极化率 10 (2/989) 661288 2023-04-28 2023-05-01 09:27:58 by lucent
[Turbomo ] 这两个有没有什么问题?后一个算出来的能量偏大,寻求解决方法! (2/950) 虚心学习的 2023-04-27 2023-04-27 14:23:23 by 虚心学习的
[其他] 唐敖庆院士的几本专著 (一) (34/2704) Sephirothand 2017-04-04 2023-04-27 07:10:54 by 想了想2008
[Gaussian] [已完结]CCSD(T) 内坐标 L114错误    ( 1 2 ) (11/3262) _Smile_ 2015-06-07 2023-04-27 06:58:53 by 执念断念
[Turbomo ] 不知道这个算氢气对不对 (4/815) 虚心学习的 2023-04-26 2023-04-26 13:57:44 by 虚心学习的
[Gaussian] Gaussian09w在打开过程中总是自动闪退,系统是win11+锐龙u. 5 (4/1697) 戒骄戒躁+ 2023-04-11 2023-04-25 15:11:59 by 895833639
[Gaussian] Gaussian软件包 (1/1119) panaggg 2023-04-07 2023-04-25 14:46:08 by 895833639
[Gaussian] 高斯安装参考 (0/913) 895833639 2023-04-25 2023-04-25 11:43:39 by 895833639
[个人文集] 关于静电势差 (41/5506) zhou2009 2012-07-15 2023-04-24 10:15:54 by zjy_03
[Gaussian] 高斯 5 (2/1005) 啵啵是大哥 2023-04-23 2023-04-24 08:44:46 by 啵啵是大哥
[Gaussian] [已完结]chk文件的HOMO和LUMO的电子云分布图看不了,急求帮助 重谢 (7/1955) 啄木鸟zyc 2015-06-15 2023-04-23 17:02:00 by 啵啵是大哥
[Gamess/ ] 求助:大肠杆菌的结构 mol 5 (0/670) 明月之圆缺 2023-04-23 2023-04-23 14:29:14 by 明月之圆缺
[Gaussian] [已完结]为什么高斯算的偶极矩方向与实际情况相反呢?    ( 1 2 ) (16/4711) zhangl2011 2016-03-04 2023-04-20 14:13:29 by R507216421
[Gaussian] 【求助】关于用gview做静电势能表面图 (3/1258) zerozyz 2010-09-11 2023-04-19 14:30:00 by 教心教心
[量化新手 ] dmol优化过渡态生成的输入文件分子跑到外面去了 (2/4154) 1103006966 2017-05-08 2023-04-18 20:13:13 by 养生丸子头
[其他] [已完结]求助spartan14及以上版本-软件 crack (4/1396) org-chemist 2020-11-09 2023-04-17 21:19:22 by zomimi
[Gaussian] 【交流】高斯简单基组函数介绍    ( 1 2 ) (10/1850) liuzhencc 2008-05-26 2023-04-17 08:06:41 by zchrainbow
[Gaussian] 结构优化出现2070错误 10 (3/1902) 661288 2023-04-12 2023-04-14 03:12:06 by paramecium86
[Gaussian] 本科毕设Gaussian的DFT一般计算多久算正常时间 10 (2/1867) LYCMY 2023-03-21 2023-04-11 19:32:17 by 王王犁
[Turbomo ] ORCA Input Library全打包了(pdf文件) (17/2300) czyzsu 2015-11-17 2023-04-10 13:51:37 by czyzsu
[Molpro/ ] 分析分子轨道类型,急求! 10 (2/1066) 困倦少女 2023-02-14 2023-04-10 09:42:45 by 困倦少女
[Turbomo ] orca论坛如何提问 5 (1/892) zhuyoucai 2023-04-07 2023-04-07 20:01:05 by paramecium86
[量化图形 ] Varian Resolutions Pro 5 (0/823) ChenPo 2023-04-04 2023-04-04 15:19:11 by ChenPo
[Turbomo ] 用TDDFT如何进行激发态结构优化以及相关参数设置 5 (3/1547) Han_ping 2023-02-10 2023-03-29 15:52:15 by 季秋十八
[量化新手 ] [已完结]gaussian计算显示2070错误 (8/2120) kaige 2023-03-23 2023-03-24 18:57:24 by paramecium86
[Gaussian] 请教各位大神,怎么计算金属配位聚合物一个配位单元的LUMO和HOMO (23/1643) JYJ0425 2023-03-15 2023-03-24 10:48:42 by 云在青天
[Gaussian] [已完结]算103个原子结构优化要多久    ( 1 2 ) (12/3497) 601的大王 2022-05-08 2023-03-16 10:28:34 by EsperanzaM
[Gaussian] 量子化学计算方法    ( 1 2 3 4 ) (181/7638) wyhzj1987 2011-11-10 2023-03-16 07:25:25 by ypghnust61
[Gaussian] [已完结]求助:ST能量计算在914.Exe阶段终止,是否是内存问题,如何解决? (4/1066) Noiost 2023-03-14 2023-03-15 14:47:46 by Noiost
[Gaussian] CCSD(T)算单点时HF不收敛,但是HF直接算单点收敛 66 (1/835) youxx189 2023-03-14 2023-03-15 09:49:37 by paramecium86
[其他] 费恩曼物理学讲义、习题、以及习题解答    ( 1 2 3 ) (110/7104) yjcmwgk 2014-01-09 2023-03-15 07:55:49 by liyun7406
[其他] 投票:  【活动】量化研究与应用者理论水平    ( 1 2 3 4 5 6 ) (253/4344) 含能材料 2017-06-10 2023-03-12 03:14:17 by FelicityZXY
[个人文集] 周公度主编:北京大学结结构化学(第三版)配套习题答案PDF版    ( 1 2 3 ) (124/6980) gruyclewee 2012-04-27 2023-03-11 21:19:38 by 陈若桐
[Gaussian] 高斯软件如何看剩余计算时间 (3/1272) sth001 2023-03-07 2023-03-11 03:08:14 by paramecium86
[Gaussian] 高斯优化分析结构一直在进行 20 (2/1162) LLW199 2023-03-10 2023-03-11 03:06:42 by paramecium86
[Gaussian] Gaussian 09引用信息如何用Endnote导入 20 (1/1076) 计算高斯 2023-03-08 2023-03-09 08:46:11 by paramecium86
[Gaussian] 高斯问题出现2070问题 20 (2/1149) 辰未爱吃糖 2023-02-23 2023-02-24 07:47:10 by 辰未爱吃糖
[Gaussian] Gaussian计算生成热然的一个教程中,居然发现计算的例子错了,请高手进来指点迷津? 10 (3/909) iamlongwei 2023-02-22 2023-02-23 11:07:38 by iamlongwei
[量化新手 ] 趣谈量子化学——言简意赅的量子化学入门书,真正的PDF版要的速度啦    ( 1 2 3 4 5 6 .. 29 ) (1431/37276) jinquwl 2011-10-31 2023-02-22 08:27:46 by iamlongwei
[量化图形 ] [已完结]DS Viewer pro (4/2051) 康康456 2015-08-17 2023-02-20 18:19:12 by zhouxj
[Gaussian] 求助Gaussian计算生成热然后到材料的感度的相关计算问题?求高手帮忙进来指点,谢谢。 20 (1/720) iamlongwei 2023-02-18 2023-02-19 13:56:42 by paramecium86
[Gaussian] [已完结]电荷数和自选多重度设置问题 (2/1083) john_39842 2022-12-29 2023-02-15 15:21:56 by bxy-07
[量化新手 ] 化学计算 5 (0/529) April_C 2023-02-11 2023-02-11 22:41:54 by April_C
[Turbomo ] 【讨论】请问下,turbomole是免费的,还是商业软件?ORCA呢?各自的官网是哪个网址? (4/1829) zyj8119 2010-05-18 2023-02-10 20:09:08 by Han_ping
[Gaussian] 新手求助;吸附能计算;CO2;掺氮碳 5 (5/1108) longyonx 2023-02-05 2023-02-07 21:28:58 by paramecium86
[Gaussian] [已完结]新手求助Gaussian计算中算法问题 (2/759) xiaofeie 2023-02-04 2023-02-04 21:31:34 by xiaofeie
[Gaussian] 【求助】电荷转移积分的计算    ( 1 2 ) (10/4874) huixia2010 2010-08-24 2023-02-03 20:27:08 by mahl005
[量化图形 ] 求助入门的相位干涉以及解缠的文章 5 (0/495) 夜光中的人 2023-01-26 2023-01-26 22:35:50 by 夜光中的人
[Gaussian] ubuntu装gaussian09 (1/1223) lmylqh 2013-06-05 2023-01-23 09:30:51 by lgygdx
[Gaussian] 求助有机分子载流子传输积分, 5 (0/601) mahl005 2023-01-17 2023-01-17 14:41:26 by mahl005
[Gaussian] [已完结]求Gview 中的AMPAC模块 安装包 (7/1524) 心橙dream 2020-02-14 2023-01-17 09:31:56 by iamlongwei
[Gaussian] Gaussian可以进行分子筛的吸附模拟吗 (1/751) Kuroha丶 2023-01-15 2023-01-15 16:31:51 by ohnesie
[Gaussian] 关于怎么计算BDE的文献    ( 1 2 ) (61/3779) 飞行鸟 2012-10-12 2023-01-15 09:21:17 by 乔BWV
[Gaussian] 急求gaussian 09 linux 64 位安装包 (15/875) Able孤 2022-06-13 2023-01-14 08:51:53 by lgygdx
[Gaussian] Gaussian 5 (2/911) 甜甜美美zh 2023-01-06 2023-01-11 22:15:14 by 元气少女TT
[量化新手 ] 群论基础及其化学应用    ( 1 2 3 4 5 6 .. 7 ) (348/14899) clay8519 2012-10-19 2023-01-11 08:31:44 by www1
[Gaussian] 同分异构体的DFT计算 25 (3/914) Forever0714 2022-12-18 2023-01-11 07:59:11 by 一只会
[其他] 高分子化学潘祖仁增强版    ( 1 2 ) (76/3725) 276127226 2015-01-21 2023-01-06 14:34:26 by fineren
[其他] 元素周期表彩印版(NIST September 2010)    ( 1 2 3 4 5 ) (242/22288) physics7778 2012-09-01 2023-01-01 06:50:55 by petro
[Gaussian] DFT计算(CoGEF) 10 (3/2742) 蚂蚁奔跑 2021-03-26 2022-12-29 16:44:22 by 686810WQ
[Molpro/ ] 请问molpro如何指定mp2fit辅助基组? 66 (0/810) luqing6879 2022-12-14 2022-12-14 09:03:32 by luqing6879
[Gaussian] [已完结][关贴]求linux版的Guassian09或者Guassian03安装包,可发邮箱624424997@qq.com,非常感谢! (0/540) 羊羊甜点屋0 2022-12-13 2022-12-13 16:05:49 by 羊羊甜点屋0
[Gaussian] Gaussian求助 (7/610) MUZIM 2022-12-07 2022-12-07 14:58:50 by XG-WUST
[量化新手 ] 急急急!新生求问怎么交作业? 20 (0/562) 蓝田有玉 2022-12-03 2022-12-03 16:25:01 by 蓝田有玉
[Gaussian] [已完结][求助]求windows 10操系统的高斯09软件和配套的gaussview    ( 1 2 3 ) (23/3401) mt13 2020-01-09 2022-12-03 09:00:21 by mt13
[Turbomo ] [已完结]COSMO-RS (6/1978) tlhm 2018-07-03 2022-12-02 12:21:28 by wyh?ⅴ?
[Gaussian] 有机大分子用什么软件计算 5 (3/941) 987645 2022-11-28 2022-11-29 18:23:48 by paramecium86
[Gaussian] editplus和notepad++打开Gaussian 文本时出现乱码 (8/1124) kaige 2022-11-21 2022-11-21 22:24:35 by XG-WUST
[Gaussian] 有可以提供Gaussian软件计算代算的吗 (5/1286) HJL0210 2022-11-15 2022-11-18 08:28:49 by HJL0210
[其他] cosmotherm软件求助 (0/522) ementos 2022-11-17 2022-11-17 13:07:27 by ementos
[量化新手 ] 求助 量化 5 (1/653) cany97 2022-11-16 2022-11-16 17:50:40 by cany97
[Gaussian] 量化计算Gaussian/求助,请问IRC计算出来的曲线两端不是目标的反应物/产物怎么办 18 (0/765) echo_79184 2022-11-16 2022-11-16 10:56:47 by echo_79184
[NBO/AIM] 离子的HOMO和LUMO在阴离子上还是在阳离子上——跟大家讨论一下 (6/2168) shobuu 2014-01-02 2022-11-15 19:54:21 by 许雅枫993
[Gaussian] alpha和beta 轨道的homo和lumo绘制 30 (0/631) kaige 2022-11-12 2022-11-12 18:40:12 by kaige
[Gaussian] link died!求助 (12/1001) Duchuqunju 2022-11-03 2022-11-10 19:49:57 by Duchuqunju
[量化新手 ] 【英美经典教材】《Quantum Chemistry_5th Edition_by Levine》【无重复】    ( 1 2 3 4 5 6 .. 11 ) (537/18909) star_zhang 2013-04-23 2022-11-10 12:04:19 by lixxyyzzz
[Gaussian] 请问用高斯计算锕系双原子或小团簇分子该如何选取基组? 20 (3/854) 还想努力 2022-11-03 2022-11-10 09:46:38 by paramecium86
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