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 106963 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
19073163/191首页上一页161162163164165166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] 【长期招聘】复旦大学 AI 制药实验室 博士后招聘 第三种态度 2026-11-03 刚刚
[个人文集] 【coolrainbow个人文集】传说中的分子内的全部相互作用 (评阅+5) (QC强帖+1)(9/1781) coolrainbow 2011-01-15 2011-04-26 15:11:06 by chrinide
[个人文集] 【zhou2009个人文集】关于Δρ计算的一些注意点 (5/1575) zhou2009 2010-12-23 2011-04-26 15:10:08 by 375642546
[Gaussian] 【求助】轨道交换问题 (7/1481) baihui1986 2010-11-16 2011-04-26 14:25:47 by fatpig8832
[其他] GaussSum2.2.0 读取log文件的问题 (2/457) bianyuan2680 2011-04-26 2011-04-26 14:18:35 by bianyuan2680
[其他] 【求助】请教各位虫友哪几款服务器或工作站适合量化计算? (3/1537) qing9819 2011-04-04 2011-04-26 13:42:20 by qing9819
[Gaussian] [已完结]激发态优化中λ，E,F用哪里的？ (8/1285) wuhan13517 2011-04-24 2011-04-26 10:41:50 by wuhan13517
[Gaussian] [已完结]CASSCF算基态，换大基组，L405报错 (6/2211) daiyulan85 2011-04-25 2011-04-26 10:40:05 by beefly
[Gaussian] [已完结]HF+ZPE不等于sum of electronic and ZPE (0/237) wuqijun1977 2011-04-26 2011-04-26 10:20:25 by wuqijun1977
[Gaussian] [关贴]【求助】G09荧光光谱例子 运行出错 (25/6153) tandz 2011-01-24 2011-04-26 09:55:16 by daiyulan85
[Gaussian] 【求助】用于测试高性能服务器的gaussian算例 (评阅+2) (13/2195) fooo 2011-03-07 2011-04-26 04:00:41 by fooo
[量化图形 ] [已完结]求助个问题 (0/289) nlwxp 2011-04-25 2011-04-25 23:01:07 by nlwxp
[Gaussian] [已完结]ONIOM输出中的extrapolated energy (0/207) huying15 2011-04-25 2011-04-25 21:58:10 by huying15
[Gaussian] TS与RIC优选 (0/353) XYLF 2011-04-25 2011-04-25 20:32:45 by XYLF
[Semi-em ] 【转帖】一些量化半经验方法的缩写和全称对照 (3/2353) yjcmwgk 2009-08-24 2011-04-25 17:18:17 by boylc789
[Gaussian] 【求助】赝势优化的问题 (9/2451) zrcrong 2010-06-28 2011-04-25 16:20:20 by boylc789
[Gaussian] 【讨论】【求助】固定键长优化，成功收敛；不固定键长放开全优化不收敛？    ( 1 2 ) (11/2465) xiafuting 2010-10-29 2011-04-25 16:14:29 by boylc789
[Gaussian] 【求助】NMR预测 (1/407) 天下枫叶 2010-08-29 2011-04-25 16:13:36 by heyo_123
[Gaussian] 【求助】Atom List Editor 编辑了保存 但没变化 (1/403) renxingye 2011-03-23 2011-04-25 15:28:01 by renxingye
[NBO/AIM] 【求助】请问：EPA 分析是自然集居分析？还是能量布居分析法？ (4/1151) linzhongaiguo 2010-08-16 2011-04-25 14:50:51 by linzhongaiguo
[其他] [已完结]khimera输出的活化能Ea的单位是??????? (0/1696) a-b-c 2011-04-25 2011-04-25 14:00:26 by a-b-c
[Gaussian] [已完结]稳定点的表征（虫侠们,SOS） (1/344) courage2010 2011-04-25 2011-04-25 12:52:39 by 书万里
[Gaussian] [已完结]请问高手如何在gaussian03中如何实现双基组计算（double Zeta basis set ） (2/1188) daoshiliu 2011-04-25 2011-04-25 11:26:42 by jiewei
[量化新手 ] 【求助】有大连物化所的同学吗？ (2/534) jmlong 2010-12-30 2011-04-25 09:58:03 by pwzhou
[量化新手 ] [已完结]number of optical isomers 怎么看？有什么方法么 (0/181) efeyer 2011-04-25 2011-04-25 08:18:47 by efeyer
[量化新手 ] [已完结]external symmetry 是什么东西啊？ (0/308) efeyer 2011-04-25 2011-04-25 08:17:08 by efeyer
[Gaussian] 【求助】优化2,3,7,8-TecDD+Cl的过渡态 (金币≥50)(2/45) liuyang092 2010-10-01 2011-04-25 07:28:56 by liuyang092
[Gaussian] [已完结]轨道对称性 (4/651) zml2009 2011-04-24 2011-04-24 21:34:35 by zml2009
[Gaussian] [已完结]G09怎么计算荧光效应和激发态的cis优化···· (9/3042) wuhan13517 2011-04-22 2011-04-24 20:35:43 by wuhan13517
[Gaussian] [已完结]带金属原子计算CUBE (5/1109) zzl7337 2011-04-24 2011-04-24 18:52:54 by gmy1990
[Gaussian] [已完结]求助荧光光谱计算 (7/1775) alexander8108 2011-04-20 2011-04-24 16:28:18 by xsm713
[Gaussian] [已完结]Gaussian 高手进~~急 (金币≥100)(6/103) 晓玉儿 2011-04-20 2011-04-24 13:09:54 by 晓玉儿
[Gaussian] 【讨论】关于结合能的比较，有个问题想不明白 (4/1141) 倚天舰 2011-04-03 2011-04-24 12:28:56 by 鱼妃
[Gaussian] [已完结]三zeta基组 (3/968) blueybz 2011-04-21 2011-04-24 10:44:18 by jjww0001
[Gaussian] [已完结]OPTIMIZATION STOPPED MAXIMUM ITERATIONS EXCEEDED (2/411) 刘志凌 2011-04-24 2011-04-24 09:51:32 by ghcacj
[Gaussian] [已完结]关于oscillator strength (3/3193) zqtian501 2011-04-23 2011-04-24 09:45:26 by gmy1990
[ADF/Dal ] [已完结]adf中 band模块，画能带的k点怎么调节？ (金币≥50)(0/43) 贺仪 2011-04-23 2011-04-23 21:46:24 by 贺仪
[Gaussian] [已完结]请问关于反应体系的简化，苄基可以简化为什么基团 (1/515) cleaner_1 2011-04-23 2011-04-23 20:35:57 by recoli
[Gaussian] 【求助】TDDFT计算三重态能级，得到的值是负的，而且超过100 eV (5/1292) hanchunmia 2011-04-14 2011-04-23 19:21:08 by xsm713
[其他] [已完结]写好化学论文技巧 (1/385) 我的未来bsm 2011-04-22 2011-04-23 14:57:22 by wuhan13517
[Gaussian] 【求助】光化学反应过程中的自旋多重度 (13/2679) xieqingsky 2011-04-16 2011-04-23 14:57:06 by sslovepfy
[Gaussian] [已完结]关于自旋多重度计算问题 (3/1931) liujodan 2011-04-22 2011-04-23 13:21:02 by liujodan
[ADF/Dal ] [已完结]ADF进行能量分解计算 (3/1329) liuyusuc 2011-04-20 2011-04-23 12:55:28 by liuyusuc
[Gaussian] [已完结]计算方法求助 (0/192) tuzi198711 2011-04-23 2011-04-23 07:59:40 by tuzi198711
[Gaussian] 【求助】有机小分子用什么函数优化比较好？ (9/1636) 我的未来bsm 2011-04-13 2011-04-22 22:05:48 by recoli
[Gaussian] [已完结]如何编写输入格式 (2/307) ww1987 2011-04-22 2011-04-22 21:18:14 by heyo_123
[Gaussian] [已完结]为什么过渡态在HF找到了，DFT下就没有了？ (1/399) zhengpc3505 2011-04-22 2011-04-22 20:26:36 by 奔鲨
[Gaussian] 【求助】急救哪！！！ (1/470) onion007 2011-04-10 2011-04-22 17:14:08 by youzhizhe
[Gaussian] [已完结]cube结果文件如何限定结果范围 (3/1321) kwit 2011-04-20 2011-04-22 10:41:16 by zhou2009
[Gaussian] [已完结]对HOMO的贡献    ( 1 2 ) (13/1657) yxk8712 2011-04-19 2011-04-22 10:15:19 by yxk8712
[Gaussian] [已完结]计算硫酸亚汞加热均裂成硫酸亚汞自由基反应热力学的一些困惑 (3/1636) 20928140 2011-04-20 2011-04-22 10:08:48 by 奔鲨
[Gaussian] [已完结]关于 t1diag ？ (0/556) wanghui381 2011-04-22 2011-04-22 10:03:03 by wanghui381
[其他] [关贴]量子化学版，现招聘版主若干名，有意者请跟贴！ (评阅+10) (6/905) heyo_123 2011-04-21 2011-04-22 09:23:23 by liqx
[Gaussian] 【求助】怎样消除自旋污染 (9/2235) lixiaona158 2009-07-22 2011-04-22 09:18:24 by mchen10
[Gaussian] [已完结]高斯计算光谱时用的是什么理论 (1/442) meyhf 2011-04-21 2011-04-21 17:18:02 by gmy1990
[Gaussian] [已完结]请大家指点如何做两化合物的相互作用？ (6/1668) liujkbenben 2011-04-19 2011-04-21 13:07:00 by boylc789
[Gaussian] 【讨论】计算3分子体系的相互作用能（1个中性分子+一个阳离子+一个阴离子） (5/2172) 小白如水 2011-03-04 2011-04-21 11:26:47 by lily_mn
[Gaussian] [已完结]求助：用gaussian03 对ammonia dimer 进行势能面扫描！急！！！！！！！！！1 (0/301) fhqwfn123 2011-04-21 2011-04-21 09:07:32 by fhqwfn123
[NBO/AIM] 【求助】NBO分析 (6/1358) saradzj 2011-03-23 2011-04-20 20:53:37 by saradzj
[其他] [已完结]求AB2化合物，A的配位数大于8 (0/250) hn19870519 2011-04-20 2011-04-20 19:52:01 by hn19870519
[量化新手 ] 【求助】过渡态的虚频多大算正常？？ (2/2834) 书万里 2011-04-03 2011-04-20 18:48:48 by ice625
[Gaussian] [已完结]T1过渡态的几何结构优化CASSCF和UHF不同为什么 (1/459) cwdong8309 2011-04-20 2011-04-20 16:37:14 by fatpig8832
[Gaussian] [已完结]求助啊，gaussian高手进 (2/431) sqh929 2011-04-20 2011-04-20 16:26:10 by sqh929
[其他] [已完结][关贴]求助：一种络合物的内聚能 (0/301) 好牙膏 2011-04-20 2011-04-20 16:21:37 by 好牙膏
[Gaussian] 【求助】关于势能面扫描，老是出错！！！ (2/1534) suosuosky 2011-03-28 2011-04-20 15:50:11 by xj544
[NBO/AIM] [已完结]bond path ， bond basin用汉语翻译过来怎么解释？ (4/1303) MVP41 2011-04-20 2011-04-20 15:18:20 by lihb734
[Gaussian] [已完结]关于高斯计算的问题！ (金币≥1)(2/75) simonfm 2011-04-18 2011-04-20 15:06:09 by dfjk-123
[NBO/AIM] [已完结]化学键离子性计算 (0/752) liuyusuc 2011-04-20 2011-04-20 12:27:05 by liuyusuc
[Gaussian] 【求助】计算G09荧光例子时报错 (13/2962) daiyulan85 2011-04-15 2011-04-20 11:42:26 by daiyulan85
[ChemOff ] 【求助】chem 3D 软件功能完整版奖金币200 (6/1766) nlwxp 2011-04-05 2011-04-20 11:05:44 by nlwxp
[Gaussian] 【求助】用高斯计算UV (5/1369) yxk8712 2011-04-08 2011-04-20 10:04:49 by yxk8712
[Gaussian] 【求助】如何查看计算结果文件中的自旋污染值 (5/1637) lixiaona158 2011-02-09 2011-04-20 09:37:02 by zml2009
[Gaussian] [已完结]关于基组的问题 (1/307) jinwenyang 2011-04-19 2011-04-19 23:07:13 by beefly
[ChemOff ] 【求助】急，急，急求pcmodel软件，版本高点，奖励金币250 (5/842) nlwxp 2011-04-01 2011-04-19 21:43:22 by nlwxp
[量化图形 ] [关贴]使用GaussSum所遇到的困扰 (2/505) gmy1990 2011-04-19 2011-04-19 18:42:09 by gmy1990
[Gamess/ ] 【求助】gamess中如何做限定电荷 (12/1965) zbb9356 2011-04-14 2011-04-19 17:36:38 by yflchx
[Gaussian] [已完结]求助 (2/403) dxjdmy 2011-04-19 2011-04-19 17:04:25 by gmy1990
[Gaussian] 【求助】chk文件转fchk文件出错 (4/2465) wuy069 2010-01-20 2011-04-19 17:02:29 by gmy1990
[个人文集] 【zhou2009个人文集】关于电荷计算的第二组分子 (4/2611) zhou2009 2010-07-17 2011-04-19 15:52:29 by sizj
[其他] 【求助】Q-e值计算 (4/1219) xingyu7087 2011-04-16 2011-04-19 15:31:20 by 棕榈树
[NBO/AIM] [已完结]NBO中电荷转移分析 (1/1285) saradzj 2011-04-19 2011-04-19 13:59:41 by qzhaosdu
[Gaussian] 【求助】活化能是 过渡态的吉布斯自由能减去反应物的吉布斯自由能吗？ (4/2251) ludeng 2011-04-17 2011-04-19 13:46:31 by ludeng
[Gaussian] [已完结]计算设置 (5/613) lyy880530 2011-04-18 2011-04-19 08:22:39 by lyy880530
[Gamess/ ] 【求助】GAMESS: spin contamination in ORMAS and segmentation fault (12/2572) ywfsxh 2011-03-13 2011-04-18 22:14:58 by beefly
[Gaussian] [已完结]Gaussian 09软件 (金币≥10)(2/223) weiling082 2011-04-18 2011-04-18 21:59:08 by weiling082
[Gaussian] 【求助】IRC 的ir文件走反了 (金币≥5)(9/106) renhe998 2011-04-17 2011-04-18 19:21:33 by renhe998
[其他] 【求助】求助怎样找原子具体的电势能值 (1/547) linen9669 2010-12-09 2011-04-18 18:23:58 by nlwxp
[Gaussian] T1过渡态的几何结构优化CASSCF和UHF比较 (0/384) cwdong8309 2011-04-18 2011-04-18 17:45:47 by cwdong8309
[量化新手 ] 【求助】用qst2和qst3同时找过渡态，结果是一样的    ( 1 2 ) (12/2311) 书万里 2011-04-15 2011-04-18 16:53:12 by honey宝贝
[量化图形 ] 【求助】求画图软件 (3/975) zhanping 2010-07-20 2011-04-18 16:24:40 by tongji888
[Gamess/ ] 【求助】初学GAMESS 一些问题请教？ (2/736) 3867826 2011-03-28 2011-04-18 15:40:10 by dfjk-123
[Gamess/ ] 【求助】求gamess 输入使用赝势基组与分裂基组的例子 (6/2768) li_hx2001 2009-08-22 2011-04-18 15:12:11 by dfjk-123
[Gamess/ ] 【求助】gamess 中6-311++G**怎么输入 (9/3480) gs树 2010-10-22 2011-04-18 15:11:02 by dfjk-123
[Gaussian] [已完结]请帮忙看看自定义基组出错在哪里？ (1/618) fooo 2011-04-18 2011-04-18 14:34:12 by fooo
[Gaussian] [已完结]GAUSSIAN软件中基组的选择 (金币≥100)(1/81) 晓玉儿 2011-04-18 2011-04-18 13:23:00 by gmy1990
[Gaussian] 【求助】BSSE of O2运行出错    ( 1 2 ) (17/2021) bjwang 2010-11-24 2011-04-18 13:16:39 by 何清
[版务] 【讨论】希望量化版块版务活跃起来，成为版主、专家顾问交流论坛事务和友情的场所。 (评阅+5) (3/514) cenwanglai 2011-03-30 2011-04-18 12:50:45 by cenwanglai
[Gaussian] [已完结]这个谁会啊？ (8/1272) funk223 2011-04-18 2011-04-18 12:19:23 by funk223
[量化新手 ] 【求助】新手，请高手帮帮忙，不甚感激 (3/1059) 冷寂123 2011-04-11 2011-04-18 12:01:40 by 604179362
[Gaussian] 【求助】谁能告诉我为什么一算到这就停。。。。。 (5/1391) haweilan_sy 2011-04-16 2011-04-18 09:03:00 by haweilan_sy
[量化新手 ] 【求助】电子态1Δg，1∑+g，2p等怎么定义的， (8/3043) zhang302 2011-03-31 2011-04-18 03:53:08 by beefly
19073163/191首页上一页161162163164165166下一页
相关版块跳转
查看