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[热点] 基金委咋了?2026年的指南还没有出来? mrkang 2026-01-23 刚刚
[ChemOff ] [已完结]能级分布图的刻度问题 (3/1071) zhoulm338 2013-06-09 2013-06-09 10:12:42 by stalart
[Gaussian] 【求助】求高人指教 这个错误怎么改    ( 1 2 ) (11/2063) fanlitao20 2010-10-20 2013-06-09 10:09:34 by mmjjmmjj
[Molpro/ ] 高精度量子化学计算软件Molpro 入门及理论精讲课程 (3/3497) 小丑鱼YY 2013-06-08 2013-06-09 09:36:35 by stalart
[其他] [已完结]多巴胺分子 (2/927) 729267452lgl 2013-06-09 2013-06-09 09:33:13 by stalart
[Gaussian] gauss 中 计算拉曼光谱是一级的吗? (2/603) 春华秋实2020 2013-06-05 2013-06-09 07:56:56 by 春华秋实2020
[量化新手 ] [已完结][关贴]能隙 HOMU-LUMO 的物理意义是什么? 急急急 (4/1287) Horizon_tao 2013-06-05 2013-06-09 01:06:48 by 大猩猩
[Gaussian] MP2的内存问题 (2/563) luckone2013 2013-06-06 2013-06-08 22:52:59 by luckone2013
[Gaussian] [已完结][关贴]高斯计算求助 (4/628) anmin0127 2013-06-08 2013-06-08 20:33:21 by anmin0127
[其他] 双电子积分 HGP方法    ( 1 2 ) (10/1587) liuhuisfp 2012-08-22 2013-06-08 19:30:48 by 方蓝雨
[Gaussian] [已完结][关贴]高斯服务器求助 (0/469) anmin0127 2013-06-08 2013-06-08 19:05:55 by anmin0127
[其他] [已完结]对硝基苯酚的分子动力学直径是多少? (0/1234) yq890502 2013-06-08 2013-06-08 14:20:21 by yq890502
[Gaussian] [已完结][关贴]高斯学习求助 (2/398) 大雪微蓝 2013-06-06 2013-06-08 13:58:44 by 大雪微蓝
[量化新手 ] 【求助】求R.J.LeRoy的level程序 (3/654) shinee 2010-11-08 2013-06-08 11:43:19 by yw_fish
[Gaussian] [已完结]请问只装gaussview不装gaussian的话,有些功能不能用吗 (1/493) 学员bdjMK0 2013-06-07 2013-06-08 09:25:40 by klaus1987
[Gaussian] [已完结]International Journal of Quantum Chemistry 投稿问题 (3/1803) vikkihe 2013-06-07 2013-06-08 08:06:03 by stalart
[Gaussian] [已完结]高斯求助(急急急) (5/666) liushuang16 2013-06-06 2013-06-08 08:01:27 by liushuang16
[Gamess/ ] GAMESS-US version 2013-05-01 has been realeased (0/618) 寒雨人生 2013-06-07 2013-06-07 17:07:02 by 寒雨人生
[Gaussian] [已完结]MP2和CCSD(T)计算出错 (1/567) Miracle922 2013-06-07 2013-06-07 16:30:09 by marson
[NBO/AIM] [已完结]aim是什么格式的文件?怎么产生的? (2/1586) 小窗夜梦 2013-06-03 2013-06-07 14:25:42 by lmzhao
[Gaussian] [已完结][关贴]CPCM溶液模型怎么修改参数,输入文件怎么编写? (4/553) wzc2007.co 2013-06-04 2013-06-07 12:03:32 by wzc2007.co
[Gaussian] [已完结]DFT出错 (3/509) 邵将洋 2013-05-29 2013-06-07 08:14:30 by stalart
[其他] Cope 重排很热(理论方面)吗?又一篇JCTC (1/710) yongleli 2013-06-06 2013-06-07 03:19:15 by agent99
[Gaussian] [已完结]如何修改gaussview中单双键距离的规定 (6/1499) wufengseu 2013-06-04 2013-06-06 18:46:06 by wufengseu
[Gaussian] [已完结]寻找过渡态,走IRC产物方向与反应物方向相反,如何寻找正确的过渡态?    ( 1 2 ) (11/3264) lingao 2013-05-25 2013-06-06 16:00:55 by wunan1989
[Gaussian] [已完结]Gaussian新手求助,关于过渡态,急!急!急!急! (8/843) 三寨叶子 2013-06-03 2013-06-06 10:32:26 by 三寨叶子
[Gaussian] 我linux构型优化之后得到的chk文件,怎么转换为windows下能打开的文件? (8/1690) szjfsjw 2013-06-04 2013-06-06 08:27:10 by szjfsjw
[Gaussian] gauss 中的framework group 与文献不一样? (5/704) 春华秋实2020 2013-06-03 2013-06-06 07:38:14 by 春华秋实2020
[量化新手 ] [已完结]小基组和大基组 以及平均结构的英语要怎么说呀?麻烦了 (1/391) love18011 2013-06-05 2013-06-06 06:57:08 by 121099
[其他] 【求助】[其他] 【求助】铝的自旋量子数 (2/816) maming1306 2011-04-12 2013-06-06 02:11:32 by 121099
[Gaussian] [已完结][关贴]混合基组计算求助 (2/665) anmin0127 2013-06-05 2013-06-06 01:34:38 by anmin0127
[Gaussian] [已完结]最低能量构象选择 (3/1004) fzliyang 2013-06-05 2013-06-06 00:05:44 by fzliyang
[Gaussian] [已完结][关贴]自定义基组,溶剂化报错 (1/838) zhangji3013 2013-06-05 2013-06-05 15:11:37 by zhangji3013
[Gaussian] [已完结]求助Gaussian09问题 (2/452) lingzg2007 2013-06-04 2013-06-05 14:56:30 by lingzg2007
[Gaussian] [专家] 在Gaussian09计算中考虑标量相对论和旋轨耦合 (9/2731) beefly 2012-10-06 2013-06-05 14:15:37 by 836449366
[Gaussian] [已完结]Hirshfeld charge analysis 用高斯03计算的关键词怎么写? (0/1423) zxpersist 2013-06-05 2013-06-05 11:33:29 by zxpersist
[Gaussian] [已完结]求助:关于chem3d调用gaussian09 (4/3120) skeeterhuang 2013-06-04 2013-06-05 10:56:11 by skeeterhuang
[Gaussian] [已完结]高斯错误 (0/444) 李晓绒 2013-06-05 2013-06-05 09:18:04 by 李晓绒
[Gaussian] [已完结]为什么一个简单的锂的正离子用guass03的Mp2方法就内存不足    ( 1 2 ) (11/2222) 768805354 2013-05-30 2013-06-05 08:29:16 by hairan
[Gaussian] 计算阴离子分子的垂直分裂能,怎么保持分子构型不变? (7/1278) luckone2013 2013-06-01 2013-06-05 07:55:50 by hairan
[量化新手 ] 【求助】Fewwest switching surface hopping(FSSH)和Ehrenfest approximation (3/824) gmy1990 2010-12-11 2013-06-05 06:03:19 by xiaoningli
[Gaussian] [已完结]关于PCM的计算 (1/1656) kathy2008 2013-06-04 2013-06-04 23:41:14 by stalart
[Gaussian] [已完结]反应机理中研究形成和断裂的键有什么意义 (5/567) weilikang 2013-06-04 2013-06-04 23:33:14 by stalart
[Gaussian] 高斯优化收敛标准的问题 (2/1631) 111222000 2013-06-02 2013-06-04 22:10:25 by fzliyang
[量化新手 ] [已完结]如何计算单点能和零点能 (5/3997) ningmeng12 2013-01-09 2013-06-04 17:13:33 by qiaodan1029
[Turbomo ] 求助 (2/456) cj陈娇 2013-06-03 2013-06-04 13:34:13 by cj陈娇
[ADF/Dal ] [已完结]ADF的态密度问题 (0/401) 轩辕重出江湖 2013-06-04 2013-06-04 10:52:47 by 轩辕重出江湖
[Gaussian] [已完结]计算 (0/208) 李晓绒 2013-06-04 2013-06-04 09:44:46 by 李晓绒
[Gaussian] [已完结]高斯计算过渡态结果的虚频问题 (6/2854) peakwang 2013-05-28 2013-06-04 08:45:18 by dai_shen844
[Gaussian] [已完结]M06-02居然比B3LYP低估能垒?    ( 1 2 ) (12/1072) ryxiao 2013-05-30 2013-06-04 08:21:17 by schalke
[Gaussian] 离子opt (6/605) 黄金比例 2013-06-03 2013-06-03 22:10:32 by t13340033021
[Gaussian] [已完结]gaussian计算对化合物结构进行优化 (2/543) 依一YY 2013-06-01 2013-06-03 18:30:38 by lltyy
[ChemOff ] 【资源】经典英文原版,pauling的化学键的本质 (12/4331) wqwyqh 2010-07-06 2013-06-03 17:27:30 by zhangxiaokun
[Gaussian] [已完结]计算方法和基组 (2/598) 李晓绒 2013-06-03 2013-06-03 17:18:28 by 李晓绒
[Gaussian] [已完结]Eckart法计算tunneling correction (2/483) ryxiao 2013-06-03 2013-06-03 14:46:56 by ryxiao
[量化图形 ] [已完结]请问如何在gaussview上找到M06-2X方法 (7/2395) schalke 2013-05-28 2013-06-03 14:15:35 by luyang_982
[量化新手 ] [已完结]离域π键解释 (0/479) 119243775 2013-06-03 2013-06-03 12:57:58 by 119243775
[Gaussian] 用高斯计算垂直电离能和电子亲和能的方法 (11/7000) luckone2013 2013-05-31 2013-06-03 10:43:30 by kris4691
[ADF/Dal ] [已完结]求助 请问有用ADF做过渡态搜索的嘛 (3/650) lonnek 2012-11-10 2013-06-03 05:37:30 by lonnek
[Gaussian] 我对"什么是分子轨道"的回答对不 (18/1636) yeliya201 2013-05-29 2013-06-02 09:01:16 by yjcmwgk
[Gaussian] [已完结]如何分析NBO图 (4/902) cug_zhang 2012-03-10 2013-06-02 08:11:43 by wuming--007
[Gamess/ ] Q-Chem中的CIS和TDDFT竟然不能并行? (2/767) mickey381 2013-06-01 2013-06-01 21:48:03 by mickey381
[其他] 【资源】量子化学软件中文网再现江湖    ( 1 2 ) (评阅+3) (15/2497) jackyliuxing 2011-02-25 2013-06-01 21:23:02 by 佛笑青山
[Gaussian] [已完结]求助:gaussian的计算完成后 utilities—External PDB Viewer时出问题 (0/586) hustreally 2013-06-01 2013-06-01 11:25:02 by hustreally
[文章故事] [已完结]缺陷硼氮石墨烯在氧气中的稳定性 (1/564) 4212feng 2013-05-30 2013-06-01 09:53:15 by gkf高
[Gaussian] [已完结]谁有关于Gaussian的资料 (1/328) 我是-化工 2013-05-31 2013-06-01 09:48:32 by gkf高
[ChemOff ] [已完结]chemoffice 3D作图打不开 (1/2082) zhoulm338 2013-05-31 2013-06-01 09:44:56 by gkf高
[Gaussian] [已完结]BSSE 用英语怎样描述其算法? (1/273) juty136 2013-05-30 2013-05-31 18:14:09 by shobuu
[其他] [已完结]急需计算大牛的帮忙 (7/1305) 2011210079 2013-04-12 2013-05-31 15:47:07 by luckone2013
[其他] [已完结]求助β-环糊精的晶体结构 (2/644) ZZU2011 2013-05-29 2013-05-31 10:19:28 by pigrass
[文章故事] [已完结]密度泛函计算萃取剂分子结构的文章应网哪些杂志投 (1/653) meimeihappy 2013-05-29 2013-05-31 08:12:14 by stalart
[Gaussian] [已完结]Gaussian计算中的反应势能剖面图用什么软件做出呢? (1/504) zhoulm338 2013-05-30 2013-05-31 08:06:03 by stalart
[Gaussian] [已完结]高斯分层计算优化 (2/306) zjx187 2013-05-30 2013-05-30 17:26:11 by zjx187
[Gaussian] [已完结]数据不能重复 (1/476) 小窗夜梦 2013-05-30 2013-05-30 16:52:14 by t13340033021
[ADF/Dal ] ADF 的NBO是不是不能计算开壳层体系 (2/503) nilanle 2013-03-25 2013-05-30 13:11:37 by wunan1989
[Gaussian] [已完结]求助gaussview09的应用    ( 1 2 ) (10/2567) liu261591984 2012-07-19 2013-05-30 10:54:00 by ZZU2011
[Gaussian] [已完结]B3LYP 和WB97XD两种方法算吸附能 (0/1239) wangsihang 2013-05-30 2013-05-30 10:21:08 by wangsihang
[Gaussian] [已完结]文献求助 (0/206) 陌上小筑 2013-05-30 2013-05-30 10:04:41 by 陌上小筑
[量化新手 ] [已完结]S(S+1)J代表什么的能级? (0/517) wuhancctv 2013-05-29 2013-05-29 16:49:35 by wuhancctv
[Gaussian] 【求助】TDDFT可以优化激发态几何吗 (7/1322) lixiaona158 2010-07-20 2013-05-29 13:29:12 by liping888
[Gaussian] [已完结]polyrate9.7 计算速率常数.fu6文件没有Error,不知道怎么办,急急急! (3/954) ping_liu 2013-05-27 2013-05-29 13:09:58 by yongleli
[Gaussian] [已完结]菜鸟求助高斯计算 (0/448) zjujingzhe 2013-05-29 2013-05-29 11:14:29 by zjujingzhe
[Gaussian] 高斯计算ECD时,构型优化和ECD计算必须是相同基组么? (1/1018) gca1983 2013-05-28 2013-05-29 10:18:31 by gx174215
[Gaussian] [已完结][关贴]求Gaussian 09 Rev D.01 for Linux EM64T (5/1447) 黄金比例 2013-05-26 2013-05-29 08:19:38 by dreamyeye
[其他] [已完结]团簇中电子束缚程度的表征 (4/617) xxjiang 2013-05-25 2013-05-28 22:59:57 by sobereva
[Gaussian] [已完结]含磺酸钠基团的分子如何用高斯优化结构? (5/995) 靖翔 2013-05-15 2013-05-28 21:09:15 by 靖翔
[Multiwfn] [已完结]MULTIWFN非正常关闭 (3/674) 807908867 2013-05-28 2013-05-28 18:23:21 by sobereva
[Gaussian] [已完结]【求助】为什么同样一个小分子在Gauss和在MS中算出来的HOMO LUMO的能量不一样呢? (6/1741) kafeiyue 2013-05-25 2013-05-28 17:54:42 by ZZU2011
[其他] 在用膨胀仪做cct时,样品的原始态(轧态、淬火态、调质态)会对结果产生怎样的影响 (0/263) 刘宏武 2013-05-28 2013-05-28 16:25:37 by 刘宏武
[Gaussian] [已完结]寻找过渡态 (2/486) 陌上小筑 2013-05-28 2013-05-28 16:16:45 by 陌上小筑
[Gaussian] [已完结]求此图作图方法 (3/414) 119243775 2013-05-23 2013-05-28 15:20:48 by lihb734
[Gaussian] 【求助】De离解能 (7/719) shinee 2010-10-11 2013-05-28 14:32:04 by 爆炸头1943
[Gaussian] 含磁性原子的结构用高斯进行优化,方法和基组的选取,求建议? (0/624) 黯焰 2013-05-27 2013-05-27 19:27:38 by 黯焰
[Gaussian] [已完结]高斯分层计算优化 (0/737) zjx187 2013-05-27 2013-05-27 19:01:06 by zjx187
[Gaussian] [已完结]找过渡态,计算出现l716错误 (0/1310) kexue001 2013-05-27 2013-05-27 18:28:52 by kexue001
[NBO/AIM] 【讨论】NBO中二阶微扰稳定化能E2能否用于判断分子反应活性 (1/1877) qzhost 2013-05-10 2013-05-27 17:55:16 by zhouwohua
[Gaussian] [已完结]Gaussian error # 2066 (4/3879) sandy-zhu 2013-05-26 2013-05-27 17:21:17 by dai_shen844
[Gaussian] [已完结]过渡态验证 (0/268) 兔子lizzy 2013-05-27 2013-05-27 15:52:06 by 兔子lizzy
[Turbomo ] [已完结]Turbomole并行问题 (0/429) -lee- 2013-05-27 2013-05-27 15:35:59 by -lee-
[其他] [已完结]如何使用material studio的CASTEP模块计算周期性的晶格内偶极矩? (0/1378) hy56412 2013-05-27 2013-05-27 11:04:40 by hy56412
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