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 106957 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
19061182/191首页上一页180181182183184185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] 欢迎采矿、地质、岩土、计算机、人工智能等专业的同学报考 pin8023 2026-03-02 刚刚
[Gaussian] 【求助】为什么用Gaussian View得到的input文件里的分子坐标总是直角坐标 求助完成 (1/496) zhongcm 2010-08-26 2010-08-26 21:59:12 by fkingdeath
[其他] 【调查】调查一下都用过哪些计算化学软件 (5/785) greaticeland 2010-08-14 2010-08-26 21:25:42 by greaticeland
[量化新手 ] 【求助】fortran问题求职 (2/419) szp11 2010-08-26 2010-08-26 21:14:56 by coolrainbow
[HyperCh ] 【求助】关于hyperchem的应用 (1/612) figock01 2010-08-26 2010-08-26 19:43:51 by heyo_123
[Gaussian] 【求助】UO2+优化报错 (2/307) bluejh 2010-08-26 2010-08-26 17:23:42 by bluejh
[Gaussian] 【经验】小卒的悲剧，写出来，也算前车之鉴    ( 1 2 3 ) (评阅+3) (28/2023) yjcmwgk 2010-06-22 2010-08-26 15:03:11 by xcyqyz5233
[Gaussian] 【讨论】如果买了G09w，但实际用盗版的linux 版的G09 作计算发文章可以吗？ (5/1721) zhongcm 2010-08-25 2010-08-26 14:01:55 by lb1586551
[Gaussian] 【求助】在Gaussian中使用Amber 力场方法 (0/1652) z5476t4508 2010-08-26 2010-08-26 13:50:45 by z5476t4508
[其他] 【求助】求助两篇文献 (0/152) luolun2008 2010-08-26 2010-08-26 10:41:24 by luolun2008
[Gaussian] 【求助】oniom计算问题 (0/278) huying15 2010-08-25 2010-08-25 20:36:54 by huying15
[Gaussian] 【讨论】有没有g03版本的介绍啊？ (0/186) shuo2008 2010-08-25 2010-08-25 20:17:31 by shuo2008
[其他] 【求助】各位大侠，超级感谢！将轨道图复制黏贴到origin中，怎么轨道图有阴影线？ (2/443) yucx001 2010-08-24 2010-08-25 17:59:03 by yucx001
[Gaussian] 【求助】做基态优化时的浅阱有可能是激发态的吗？ (6/1103) domilar 2010-08-23 2010-08-25 15:06:03 by domilar
[Gaussian] 【转载】G09更新到B01了 (评阅+1) (5/771) Jasminer 2010-08-24 2010-08-25 14:05:57 by quantumor
[其他] 【求助】有个分子结构的小问题 (8/821) xiaochenyanyu 2010-08-18 2010-08-25 10:34:06 by hedonistful
[Gaussian] [关贴]【讨论】含Ni，Pd和Pt的分子用什么泛函比较好 (7/1493) hairan 2010-08-15 2010-08-25 10:17:27 by meteoric30
[Gaussian] 【求助】 问题已解决，请版主把我这个帖子删了吧， (0/227) xcyqyz5233 2010-08-25 2010-08-25 09:54:34 by xcyqyz5233
[Gaussian] 【求助】关于高斯部分优化 (3/799) DYZ2009 2010-08-24 2010-08-25 09:33:10 by DYZ2009
[其他] 【求助】求助:想计算一个分子及其在不同溶剂中的紫外可见光谱,用哪个软件好一些 (4/493) gdqtve 2010-07-06 2010-08-25 07:52:20 by yucx001
[Gaussian] 【求助】B3LYP/6-31G(d)计算出错 (5/646) huying15 2010-08-23 2010-08-24 19:47:00 by huying15
[量化新手 ] 【求助】在gaussian和gaussian view中分别如何读键长 (1/3308) Hansongtao 2010-08-24 2010-08-24 15:28:33 by heyo_123
[Gaussian] 【求助】关于频率计算中Warning的校正    ( 1 2 ) (11/1071) tjuZidan 2010-08-20 2010-08-24 14:05:23 by lb1586551
[Gaussian] 【求助】DFT里的exchange和correlation有啥区别 (0/522) tiechong 2010-08-24 2010-08-24 01:46:44 by tiechong
[Gaussian] 【讨论】谁能介绍一下gaussian版本的版权情况 (1/1275) forestwolf9291 2010-08-22 2010-08-23 18:07:32 by lb1586551
[Gaussian] 【求助】calcfc对qst2的影响？ (1/334) 奔鲨 2010-08-23 2010-08-23 18:04:07 by lb1586551
[Gaussian] 【求助】关于主反应通道 (3/540) liuqun 2010-08-20 2010-08-23 18:01:58 by lb1586551
[Gaussian] 【求助】高斯结构优化结果的坐标精度问题 (1/872) zhongcm 2010-08-23 2010-08-23 17:49:44 by lb1586551
[Gaussian] 【求助】关于计算轨道组分的错误 (2/456) acnes 2010-08-23 2010-08-23 14:19:35 by yjcmwgk
[Gaussian] 【求助】零点能ZPE校正使过渡态能量低于反应物络合物中间体？ (3/2374) 奔鲨 2010-08-21 2010-08-23 14:15:53 by qwerasdf2783
[量化新手 ] 【求助】优化结果哪里是键长数据？ (评阅+1) (1/542) Hansongtao 2010-08-22 2010-08-23 10:49:03 by zhaoxia2501
[Gaussian] 【求助】计算与模拟研究 (2/316) lijie110 2010-08-22 2010-08-23 09:53:04 by lijie110
[Gaussian] 【求助】代理gaussian软件国内有哪些公司 (1/1006) xiuhui 2010-08-23 2010-08-23 09:32:54 by hairan
[量化新手 ] 【求助】如何计算电荷差？ (2/565) Hansongtao 2010-08-22 2010-08-23 08:34:57 by zhou2009
[Gaussian] 【求助】NBO计算出现问题 (1/470) auybv 2010-08-22 2010-08-22 23:21:27 by beefly
[Gaussian] 【求助】两种软件同时使用发文章 (5/709) solarman 2010-08-21 2010-08-22 16:48:05 by solarman
[Gaussian] 【求助】急求审稿意见处理 (2/404) zyr3365754 2010-08-22 2010-08-22 11:08:27 by zyr3365754
[Gaussian] 【求助】请问轨道重叠和电荷转移之间有什么关系 (2/458) zyr3365754 2010-08-21 2010-08-22 10:10:37 by zyr3365754
[版务] 【其他】热烈欢迎小红豆前辈回归量子化学版！本版散金300以庆祝    ( 1 2 3 4 5 6 .. 50 ) (评阅+340) (495/7617) yjcmwgk 2010-07-10 2010-08-21 21:37:34 by zyz1981
[Gaussian] 【讨论】优化时考虑背景电荷 (0/197) z5476t4508 2010-08-21 2010-08-21 21:17:01 by z5476t4508
[Gaussian] 【求助】频率计算没有结果输出怎么办？ (0/199) chenxiankai 2010-08-21 2010-08-21 10:04:04 by chenxiankai
[Gaussian] 【求助】外行请教一下计算专家关于Electron Density的问题 (2/944) mahw 2010-08-20 2010-08-21 09:24:30 by zhou2009
[Gaussian] 【求助】将gaussian输入文件的内坐标转换为Standard orientation (2/655) sjzxbe 2010-08-20 2010-08-21 08:44:06 by abbott
[Gaussian] 【求助】Gaussian手册谁有，新手问路 (2/720) wq0304140125 2010-08-18 2010-08-21 07:48:29 by lb1586551
[Gamess/ ] 【求助】过渡态出现2个虚频    ( 1 2 ) (10/3992) pinebj 2009-12-25 2010-08-20 17:12:08 by lijie110
[Gaussian] 【求助】高斯内存出错，无法计算了.... (6/2514) fish_tank 2010-08-18 2010-08-20 15:28:54 by yjcmwgk
[Gaussian] 【求助】高斯弱智问题 (7/957) shangji2 2010-07-29 2010-08-20 13:27:08 by hu_hui
[Gaussian] 【求助】过渡态qst2没算完怎么接着继续算？    ( 1 2 ) (10/2382) hedan1215 2010-06-22 2010-08-20 13:17:27 by hu_hui
[Gaussian] 【求助】大家看看这个审稿意见的意思    ( 1 2 ) (12/1533) zyr3365754 2010-08-08 2010-08-20 09:04:08 by lgn
[Molpro/ ] 【求助】casscf优化时出现不收敛 (1/1151) wangf811 2010-07-14 2010-08-20 01:12:32 by major016
[Semi-em ] 【求助】mopac (2/612) 学员fOzRO9 2010-08-19 2010-08-19 22:10:17 by chongchong11
[Gaussian] 【求助】请教：当反应中存在共振结构时，如何研究反应机理？ (2/415) stewart1922 2010-08-18 2010-08-19 16:02:43 by stewart1922
[Gaussian] 【求助】离子的cis freq 问题 (2/335) aspire6816 2010-08-18 2010-08-19 11:44:39 by aspire6816
[NBO/AIM] 【讨论】求助 (2/456) ds871820 2010-05-05 2010-08-19 11:42:19 by zhaoxia2501
[Gaussian] 【讨论】Gaussian 计算激发态如何考虑背景电荷 (2/755) z5476t4508 2010-08-11 2010-08-19 10:31:34 by wnryc
[Gaussian] 【求助】如何计算磷光寿命 (4/2064) lixiaona158 2010-08-08 2010-08-19 10:30:48 by wnryc
[Gaussian] 【求助】计算荧光光谱的疑惑，求教！    ( 1 2 ) (18/3323) loovfnd 2010-08-09 2010-08-19 10:25:14 by wnryc
[Gaussian] 【求助】TDDFT和DFT的基组 (4/1095) tiechong 2010-08-12 2010-08-19 10:20:02 by wnryc
[Gaussian] 【求助】guassian 和vasp的区别 (5/3039) yidiandian2703 2010-08-06 2010-08-19 10:17:07 by wnryc
[量化新手 ] 【求助】金属原子与分子，金属离子与分子作用的gview 设置区别 (2/439) 小虫迷 2010-08-18 2010-08-18 22:48:54 by 小虫迷
[Gaussian] 【求助】这句话的意思 (8/945) 贾贾 2010-01-12 2010-08-18 21:32:11 by chongchong11
[Semi-em ] 【求助】用PM3方法计算 (2/881) hongli-6 2009-12-01 2010-08-18 20:01:19 by hongli-6
[Gaussian] 【讨论】有做量化编程的吗 (4/1046) yinyuxin 2010-08-17 2010-08-18 19:02:01 by oyljw
[Gaussian] 【求助】gaussian中简正坐标的输出    ( 1 2 ) (10/1627) tiancj 2010-08-01 2010-08-18 11:36:05 by sobereva
[Gaussian] 【求助】加溶剂与不加溶剂，高斯计算的机时上的差异？？ (8/1654) piaoxue001 2010-07-30 2010-08-18 10:35:17 by ghcacj
[Gaussian] 【求助】过渡态优化 (4/1010) lijie110 2010-08-17 2010-08-18 09:56:28 by lijie110
[量化新手 ] 【求助】量化求解！！！！！ (5/557) kutoushiichi 2010-08-17 2010-08-18 08:25:04 by zhou2009
[Gaussian] 【求助】ccsd怎么用？ (2/492) xiaoxiao136 2010-08-16 2010-08-17 21:47:34 by beefly
[Gaussian] 【求助】求助过渡金属掺杂的计算 (4/1268) solarman 2010-08-16 2010-08-17 12:15:34 by solarman
[Gaussian] 【求助】gaussview 显示分子轨道的能量 (3/2341) qwerasdf2783 2010-08-16 2010-08-16 21:34:48 by shawwww
[Gaussian] 【求助】如何从头学习使用软件GAUSSIAN？ (3/1161) wq0304140125 2010-08-16 2010-08-16 21:25:35 by lxying
[Gaussian] 【求助】如何利用高斯程序计算二阶超极化率的密度分布 (0/367) 求学者@凤子 2010-08-16 2010-08-16 20:22:04 by 求学者@凤子
[ADF/Dal ] [关贴]【求助】ADF2008.01和ADF2009.01中能用BP86方法吗？ (3/695) wcz2008 2010-08-16 2010-08-16 19:48:20 by lihb734
[Gaussian] 【讨论】计算团簇都用什么方法？ (0/700) 250260882 2010-08-16 2010-08-16 16:22:30 by 250260882
[Gaussian] 【求助】td计算时nstate和root区别？ (1/1002) huangshp 2010-08-15 2010-08-16 08:20:45 by heyo_123
[Gaussian] 【求助】TDDFT结果中的偶极矩 (1/631) xiaogang06 2010-08-15 2010-08-16 07:17:56 by lihb734
[Gaussian] 【求助】Rsc数据库Dalton Transactions杂志的文章模板 (1/662) zhangwc5020 2010-08-15 2010-08-15 12:06:05 by abbott
[Gaussian] 【讨论】参加过2010 理论与计算化学暑期学校的大侠们    ( 1 2 ) (17/2025) 我为量化狂 2010-08-08 2010-08-14 19:00:53 by 狼外婆
[Gaussian] 【求助】请问能用量子化学计算方法算Tg吗？ (5/687) zzl7337 2010-07-24 2010-08-14 13:15:48 by yojie
[量化图形 ] 【求助】求一个好看的复杂三维势能面 (7/1931) yinwei_li 2010-08-03 2010-08-14 12:52:36 by 天晴无风
[量化新手 ] 【求助】大家谁有Guassian03的视频教程啊 (2/461) 307495921 2010-05-06 2010-08-14 08:56:51 by LuPeng5366
[Gaussian] 【求助】有了gaussian view为什么还要学内坐标    ( 1 2 ) (10/2688) Hansongtao 2010-04-27 2010-08-14 04:37:57 by greaticeland
[量化新手 ] 【求助】今天激动了    ( 1 2 ) (13/990) 3867826 2010-05-19 2010-08-14 04:20:09 by greaticeland
[Gaussian] 【讨论】学习方法重要还是做文章重要？？    ( 1 2 ) (10/1122) wanghanlu 2010-06-28 2010-08-14 02:49:31 by greaticeland
[量化新手 ] 【讨论】固体化学有哪些方向，大家晒一晒 (1/330) 598878157 2010-07-04 2010-08-14 02:43:55 by greaticeland
[量化新手 ] 【求助】请教量子化学老手 (2/390) shiwj 2010-07-05 2010-08-14 02:38:13 by greaticeland
[Gaussian] [关贴]【活动】征集：高斯09能做但高斯03做不了的研究实例 (评阅+341) (8/1669) hairan 2010-07-19 2010-08-14 01:52:56 by greaticeland
[Gaussian] 【求助】量子力学模拟结果与初始结构是否有关 (5/1107) 我思固我在 2010-03-13 2010-08-13 19:16:38 by x7511413
[Gaussian] 【求助】该图所表示的含义 (2/305) ww1987 2010-08-10 2010-08-13 14:50:53 by recoli
[Gaussian] 【求助】重金悬赏 有什么办法可以使发射光谱做的更好些 (3/552) fegnzaixie 2010-08-12 2010-08-13 14:33:19 by heyo_123
[Gaussian] 【求助】CAFSCF计算 (2/511) tuzi198711 2010-08-11 2010-08-13 13:42:40 by lb1586551
[量化图形 ] 【讨论】GV怎么画氰基 (3/566) fegnzaixie 2010-08-01 2010-08-13 03:46:34 by 313588908
[Gaussian] 【求助】基组问题 (1/288) sunlong650 2010-08-12 2010-08-12 20:45:52 by recoli
[Gaussian] 【求助】求助，g09中TD优化激发态，频率计算时出现错误。 (8/1620) loovfnd 2010-08-12 2010-08-12 18:07:13 by jiewei
[量化图形 ] 【求助】请教GV频率数据保存后的的展宽类型 (2/428) shuo2008 2010-08-12 2010-08-12 14:42:45 by shuo2008
[NBO/AIM] 【求助】nrt 出错 (4/672) sand1314 2010-06-26 2010-08-12 12:15:17 by ChemiAndy
[Gaussian] 【求助】关于一个很小的虚频 (3/1024) caozf 2010-08-11 2010-08-12 08:36:12 by 王中学
[Gaussian] 【求助】linux下计算遇到的问题 (2/367) Cybertron 2010-08-11 2010-08-12 00:11:16 by Cybertron
[Gaussian] 【求助】请教Gaussian错误（CIS计算激发态） (2/817) z5476t4508 2010-08-11 2010-08-11 10:30:14 by springxa
[Gaussian] 【求助】对qst2结果进行TS优化却无法完成，是何缘故    ( 1 2 ) (14/1344) 王闯 2010-07-30 2010-08-11 10:29:02 by 王闯
[Gaussian] 【求助】Gaussian计算raman频率的峰强问题 (0/444) 学员7x1BDe 2010-08-10 2010-08-10 15:41:35 by yzw525838362
19061182/191首页上一页180181182183184185下一页
相关版块跳转
查看