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 106948 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
1905991/191首页上一页899091929394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] 2025 - Directed C‐H Bond Functionalization asymmsyn 2026-01-22 刚刚
[其他] [已完结]计算错误出现在哪 (2/454) 赵文华110 2014-01-02 2014-01-02 16:53:20 by 枪下游魂
[Gaussian] [已完结][关贴]unresolvable inconsistency between charge and multiplicity (1/1914) 太妃糖么么 2013-12-31 2014-01-02 16:46:26 by 太妃糖么么
[Gaussian] [已完结]关于显性溶剂化模型 (3/2110) superrice 2013-12-31 2014-01-02 09:34:53 by cg陈
[Gaussian] [已完结]用TDDFT计算吸收光谱时，多重度到底是1还是3呢？ (6/1905) minisun 2011-06-05 2014-01-02 05:55:14 by yjcmwgk
[Gamess/ ] [已完结]Gamess做优化时出错，望诸位大侠帮忙。 (4/978) jiephoebe 2013-12-17 2014-01-01 19:50:25 by zty1112
[Gaussian] “纯泛函+U”和“杂化泛函”的效果是类似的么 (2/1383) 绍敏郡主 2014-01-01 2014-01-01 15:54:00 by sjmr1221
[NBO/AIM] [已完结][关贴]NBO计算电荷问题 (3/1657) chenhua_jsu 2013-12-31 2014-01-01 13:02:51 by ZDBWHZ
[Gaussian] [已完结]g09 No pseudopotential on this center? 已查过相关文献    ( 1 2 ) (11/1845) rainyxiao 2013-10-26 2014-01-01 12:19:29 by kekexili_08
[量化新手 ] [已完结]LOG文件里怎么看H-L轨道跃迁百分比，真心找不到 (6/1188) 525482838 2013-12-29 2014-01-01 00:27:45 by beefly
[Gaussian] [已完结]Gaussian 09 计算单点能 (1/1683) yoyo103108 2013-12-25 2014-01-01 00:09:44 by 陈闹钟
[Gaussian] 这种计算模拟的吸收光谱可以认为与实验的对上了么 (15/1319) 绍敏郡主 2013-11-23 2013-12-31 23:44:11 by 绍敏郡主
[Gaussian] [已完结]高斯模拟乙醛分子第二步 (3/550) shangwu 2013-12-30 2013-12-31 21:08:35 by 枪下游魂
[其他] [已完结]GaussSum 软件 (6/1449) linyan123 2012-12-11 2013-12-31 19:07:52 by 吴强hunter
[Gaussian] [已完结]gaussian中使用nprocshared 感觉有点儿怪！ (4/979) yaochuang 2013-12-30 2013-12-31 18:21:50 by hairan
[其他] [已完结][关贴]全电子波函数 (1/435) 小双423 2013-12-31 2013-12-31 17:37:27 by ptf6
[ChemOff ] [已完结]菜鸟求助G03算分子结构 (6/1427) 马刺zero 2013-12-30 2013-12-31 17:36:24 by 马刺zero
[其他] [已完结]eV与KJ/mole转化问题 (2/629) xk6891 2013-12-31 2013-12-31 14:25:15 by xk6891
[Gaussian] [已完结]以过渡金属为基的无机催化剂 (0/265) sand1314 2013-12-31 2013-12-31 11:52:07 by sand1314
[Gaussian] [已完结]计算机化学的己稀的各种同分异构体的稳定性和反应活性 (2/540) 扭得甜瓜 2013-12-30 2013-12-31 09:21:35 by 扭得甜瓜
[Gaussian] [已完结]请各位大神帮我看一下homo和lumo图，截图给我，谢谢 (9/2519) mmraul 2013-12-27 2013-12-30 19:47:04 by mmraul
[Gaussian] 【转载】Exploring Chemistry with Electronic Structure Methods 将出第三版    ( 1 2 ) (评阅+3) (14/3221) lihb734 2010-12-09 2013-12-30 18:49:00 by qdykswang
[Gaussian] [已完结]关于高斯的基组，审稿人意见对Zn原子用triple-zeta基组 (8/2151) licaiqin 2012-02-23 2013-12-30 13:33:28 by lihb734
[量化新手 ] [已完结]研究缓蚀剂或阻垢剂，哪个软件更合适啊？求高人指导 (5/1550) Aaron2006 2012-03-29 2013-12-30 12:31:17 by wangyulinup
[其他] [已完结][关贴]He的1s2s所有分子状态 (3/549) 小双423 2013-12-29 2013-12-30 12:04:08 by ptf6
[ChemOff ] [已完结]急急急！！！在Ultraedit 编辑的文件不能被Chem3D识别怎么办？ (9/1944) 1562194195 2013-12-25 2013-12-30 10:03:44 by 1562194195
[量化新手 ] [已完结]mp4方法中结果的取值问题 (0/587) hp713747 2013-12-17 2013-12-29 08:54:36 by hp713747
[Turbomo ] [已完结]Turbomole中用CC2 优化最低的triplet state (0/581) iamxyjmk 2013-12-13 2013-12-29 08:54:10 by iamxyjmk
[Gaussian] [已完结]求助 团簇离子的能量计算 (0/1440) sunjiamu 2013-12-26 2013-12-29 08:51:48 by sunjiamu
[ChemOff ] [已完结]菜鸟请教问题，ChemBio 3D 的分子轨道图菜单在哪里？ (0/706) ztyztya 2013-12-26 2013-12-29 08:51:16 by ztyztya
[HyperCh ] [已完结]如何用hyperchem计算一个化合物分子的Ehomo和Elumo？ (0/783) 可心jasmine 2013-12-27 2013-12-29 08:50:32 by 可心jasmine
[Gaussian] 请问关于gaussian计算时内存的占用 (0/724) 绍敏郡主 2013-12-28 2013-12-29 08:50:03 by 绍敏郡主
[Gaussian] [已完结]知道了25度下面的热力学参数，并算出了反应速率常数 (7/1478) ryxiao 2013-12-25 2013-12-28 21:39:32 by qdykswang
[其他] [已完结]求助一道量化基础期末考试题。 (0/286) cbh180 2013-12-28 2013-12-28 19:46:18 by cbh180
[量化新手 ] [已完结]一个简单的问题：Gaussian在有机化学中的应用有哪些 (7/1870) 化学多面体 2013-12-27 2013-12-28 18:00:29 by czyzsu
[Gaussian] [已完结]在计算NLMO时出现算不完的情况怎么办 (1/1108) yaowenzhi 2013-12-27 2013-12-28 08:07:29 by 枪下游魂
[Gaussian] [已完结]关于Gaussian09 D01的问题 (2/657) rainyxiao 2013-12-25 2013-12-27 21:51:00 by Jasminer
[量化新手 ] [已完结]请问童鞋们，重原子和轻原子怎么区分 (8/3114) mmraul 2013-12-25 2013-12-27 21:28:45 by Uniaxial
[Gaussian] 为神马这opt曲线跳跃了一下？    ( 1 2 ) (11/1084) killer287612 2013-12-24 2013-12-27 19:39:23 by 四毛@
[Gaussian] [已完结]想要用Gaussian计算ELUMO和EHOMO (3/975) t_tzhang 2013-12-26 2013-12-27 16:08:14 by lkui486
[Gaussian] [已完结]求救!!老闆問我的gaussian問題 (8/845) pokai1894 2013-12-25 2013-12-27 13:36:20 by pokai1894
[Semi-em ] [已完结]变分法和微扰法的区别与联系 详尽一点的 (4/4103) yangyangwlhx 2013-06-15 2013-12-27 06:24:26 by 450697740
[Gaussian] 个人名义购买Gaussian (3/839) piaoma 2013-12-26 2013-12-27 00:28:01 by jackymiao
[Gaussian] [已完结]求Gaussian 09 User's and IOps References (英文） (4/583) rjj09 2013-12-26 2013-12-26 21:11:18 by rjj09
[Gaussian] [已完结][关贴]看看这个‘2070’ 如何处理 (3/585) 羊倌 2013-12-26 2013-12-26 21:01:41 by 枪下游魂
[其他] 选择性焦虑症----老汉专职渔樵耕读，兼职指路向导 (3/1251) yalefield 2012-12-12 2013-12-26 15:34:27 by guohezu28
[Molpro/ ] [已完结]求助FCclass计算软件及说明书 (4/869) 孙1986 2013-12-25 2013-12-26 11:44:44 by 孙1986
[Gaussian] 【求助】linux下安装高斯03 运行时出现的错误 已经解决 (8/1762) x7511413 2010-12-04 2013-12-26 10:53:29 by xwnail2003
[Gaussian] 如何从Gview中看能量趋势? (3/1039) hongsemenghuan 2013-12-25 2013-12-26 10:25:15 by xjyuefan
[其他] 关于量化的软件,关注的体系和可视化结果的咨询 (4/616) panzky 2013-12-25 2013-12-26 10:18:04 by beefly
[Gaussian] [已完结]TDDFT计算激发态出错 (0/550) lutx0405 2013-12-26 2013-12-26 09:57:54 by lutx0405
[量化新手 ] [已完结]请问如果基态是单重态，三重态就一定属于激发态么？ (9/4922) TheMatrix 2013-12-22 2013-12-26 09:42:25 by jiangning198511
[量化新手 ] [已完结]用AutoDock vina怎样把多个底物与蛋白对接 (1/1894) 136zhangpong 2013-10-25 2013-12-26 00:04:43 by chaoen
[Gaussian] [已完结]高斯重复乙醛的原子光谱程序出错 (5/1286) liangyu1990 2013-12-23 2013-12-25 17:15:54 by liangyu1990
[其他] 【分享】AIM理论的原始文献，首次发布电子版Atoms in Molecules: A Quantum Theory (14/2805) lihb734 2010-12-16 2013-12-25 16:44:53 by youyno
[量化新手 ] 【求助】分子的非谐性常数怎么算 (5/1701) 九仙居士 2010-08-19 2013-12-25 13:00:05 by 孙1986
[Gaussian] 【求助】混合基组：NtrErr Called FileI0 (6/937) ytwen 2010-12-30 2013-12-25 11:38:31 by caoyangli7
[其他] 关于polyrate软件的下载 (2/681) huilaoshu999 2013-01-15 2013-12-25 08:45:33 by wblwenku153
[其他] [已完结]VASP计算态密度时K点选择 (6/2539) wucx1234 2013-12-22 2013-12-24 20:56:55 by wucx1234
[Gaussian] [已完结]量化计算遇到问题    ( 1 2 ) (11/1669) 大哏林 2013-12-23 2013-12-24 11:00:26 by 大哏林
[其他] [已完结]文献求助 (0/163) lcl19870223 2013-12-24 2013-12-24 10:25:51 by lcl19870223
[Gaussian] [已完结][关贴]到底是哪个S和哪个D轨道贡献的磁矩？ (5/1016) csfn 2013-01-25 2013-12-24 08:34:31 by chuanan027
[Gaussian] [已完结]NBO能分析磁矩吗，如果能怎么看啊 (2/402) maoyt77 2011-10-06 2013-12-24 07:27:34 by 科学岛
[Gaussian] [已完结]怎样用高斯算分子总磁矩 (1/1146) banjuanlian 2012-07-13 2013-12-24 07:24:48 by 科学岛
[Molpro/ ] [已完结]跃迁偶极矩 (5/1449) yw_fish 2013-12-19 2013-12-23 19:56:46 by yw_fish
[其他] 问个计算E1或者SN1反应路径的基本问题... (2/904) solarain2008 2013-12-20 2013-12-23 10:51:43 by solarain2008
[Gaussian] [已完结]加关键词 (5/468) 768805354 2013-12-22 2013-12-23 08:59:13 by 768805354
[Gaussian] [已完结]请问Gaussian计算ELUMO和EHOMO (3/1190) t_tzhang 2013-12-16 2013-12-23 08:52:36 by marson
[Gaussian] [已完结]Gaussian计算过渡态，正常停止，但是最后收敛是3个yes,倒数第二个收敛是4个Yes？ (5/1877) hongsemenghuan 2013-12-22 2013-12-23 08:38:15 by hongsemenghuan
[Gaussian] [已完结]噻吩和[EMIM][PF6]之间存在相互作用，优化构型时该怎样调整位置啊？急求！！！ (5/909) 言小乔 2013-09-17 2013-12-22 16:50:11 by lb1586551
[其他] [已完结]Buckinghams 是什么单位 (3/464) 836449366 2013-12-06 2013-12-22 16:26:01 by 836449366
[Gaussian] [已完结]求助！新手高斯几何优化的问题 (4/2506) ylm1507 2013-12-21 2013-12-22 12:45:33 by marson
[Gaussian] 请问加了scf=vshift会影响能量的准确度吗 (3/855) 绍敏郡主 2013-12-20 2013-12-22 00:58:13 by 卡开发发
[其他] [已完结]关于HFR方程的一点问题 (2/906) ptf6 2013-12-20 2013-12-22 00:33:38 by 卡开发发
[Gaussian] f轨道半充满的比如Gd3+，可以把f电子放到核里面算吗 (10/1176) 绍敏郡主 2013-12-17 2013-12-21 23:38:16 by 绍敏郡主
[Gaussian] 想知道分子电离的时候电子从哪个轨道上失去，是这样算吗 (8/1564) 绍敏郡主 2013-12-18 2013-12-21 23:27:19 by wangf44
[个人文集] [已完结]问 annihilation 注解 (4/636) 雪狼乖乖 2013-12-17 2013-12-21 23:24:02 by wangf44
[Gaussian] 有没有附件图片里那本书的翻译版？ (0/343) traoxin 2013-12-21 2013-12-21 22:06:55 by traoxin
[Gaussian] [已完结]做过渡态的势能面问题，自旋多重度不一致怎么办？ (3/1090) haoguoyu 2013-12-20 2013-12-21 20:08:36 by tcclab
[ADF/Dal ] [已完结]ADF结构优化收敛问题 (9/2067) haihai_zhu 2012-03-08 2013-12-21 19:26:29 by zhouwohua
[Gaussian] [关贴]请问含稀土元素的分子优化的问题 (1/277) 绍敏郡主 2013-12-14 2013-12-21 12:40:55 by marson
[量化新手 ] [已完结]如何模拟原子发射光谱？ (0/258) xhtp2000 2013-12-19 2013-12-21 09:19:28 by xhtp2000
[Gaussian] [已完结]计算活化能要用哪一个能量值？    ( 1 2 3 4 ) (32/5550) liuliuji 2011-11-17 2013-12-20 22:58:22 by ChemiAndy
[Turbomo ] [已完结]求助 谁有orca计算磁性分子的零场劈裂参数D的输入文件？谢谢 (8/1633) 杨寻 2013-01-05 2013-12-20 18:05:57 by 杨寻
[Gaussian] [已完结]已知单晶结构并且从cif文件看出存在大量氢键，怎么计算各个氢键的能量大小。 (1/679) il701 2013-12-20 2013-12-20 17:02:17 by fubest
[Gaussian] [已完结][关贴]求用Gausssian计算一种聚合物的红外光谱 (4/867) xuanhuaxiang 2013-12-20 2013-12-20 15:58:15 by xuanhuaxiang
[Gaussian] [已完结]NBO计算出错 (3/591) duweiyuan 2013-12-09 2013-12-20 15:47:12 by duweiyuan
[ADF/Dal ] [已完结]ADF几何优化错误：GEOMETRY DID NOT CONVERGE (2/1216) 生平6 2012-06-01 2013-12-20 13:11:46 by zhaogaiyun
[Gaussian] [已完结]氧化还原能力    ( 1 2 ) (16/2209) zhangji3013 2013-12-16 2013-12-20 10:13:10 by zhangji3013
[Gaussian] 弱弱问一下，HOMO，LUMO体现的是谁的特性？ (13/2250) hongsemenghuan 2013-12-18 2013-12-20 10:02:41 by hongsemenghuan
[Gaussian] [已完结]gaussian能量震荡的问题    ( 1 2 ) (12/4106) calebby 2013-11-24 2013-12-20 09:20:32 by 四毛@
[Gaussian] 找过渡态时为什么命令语句中有“geometry=connectivity,或nosystem”就不能执行任务？ (4/744) hongsemenghuan 2013-12-19 2013-12-20 08:17:46 by hongsemenghuan
[Gaussian] 这句话怎么翻译啊，看得头大 (2/366) 绍敏郡主 2013-12-19 2013-12-20 00:12:38 by beefly
[Gaussian] [已完结]自定义基组的续算 (1/411) kent1022 2013-12-17 2013-12-19 23:04:03 by cxyuan09
[Gaussian] [已完结]分子优化总是出错，请大家帮忙 (9/3125) chenhua_jsu 2013-12-18 2013-12-19 15:51:45 by fzliyang
[Gaussian] [已完结]急求！修改文章求助 (7/1513) mengxiang9251 2013-11-26 2013-12-19 15:16:04 by mengxiang9251
[其他] [已完结]量子化学题 (0/227) 小春子 2013-12-19 2013-12-19 15:13:33 by 小春子
[Gaussian] [已完结]TDDFT计算中一直碰到关于density的报错，急求各位大侠如何解决    ( 1 2 ) (10/1128) LinaInverse 2012-09-27 2013-12-19 15:09:01 by 四毛@
[Gaussian] [已完结]刚入门，对O2进行优化不会输入啊    ( 1 2 ) (16/1061) zty1112 2013-12-11 2013-12-19 12:54:04 by zty1112
[Gaussian] [已完结]NBO计算l607出错 (6/3011) duweiyuan 2013-01-14 2013-12-19 12:08:57 by qj1989630
1905991/191首页上一页899091929394下一页
相关版块跳转
查看