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 106943 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
12252117/123首页上一页115116117118119120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] 存款400万可以在学校里躺平吗 潇潇雨子规啼 2026-01-19 刚刚
[其他] [已完结]运用过渡态方法计算复杂体系相变路径中的一个问题 (0/442) fangyongxinxi 2011-08-18 2011-08-18 09:18:29 by fangyongxinxi
[Gaussian] [已完结]请问利用gaussian优化结构后，如何计算该分子electronic energy (0/261) riodiego 2011-08-17 2011-08-17 21:20:45 by riodiego
[Gaussian] [已完结]關於使用 Gaussian/ZINDO 計算 UV-vis (2/696) superAchung 2011-08-14 2011-08-17 18:53:19 by yongleli
[Gaussian] [已完结]我用Gaussview打开输出文件，为甚么只显示原子，键都不显示，怎么样就显示键了 (3/605) jujiao201060 2011-08-15 2011-08-16 21:05:32 by beefly
[Gaussian] [已完结]能否稍微看一下這個檔案 (5/430) superAchung 2011-08-15 2011-08-16 01:28:44 by sobereva
[Gaussian] [已完结]配位化合物单点能、前线轨道能级、原子电荷等计算输入命令设置问题 (0/537) ljmmarise 2011-08-15 2011-08-15 21:13:30 by ljmmarise
[Gaussian] [已完结]高斯计算校正因子的问题 (0/425) xingbuzhe 2011-08-15 2011-08-15 16:51:50 by xingbuzhe
[Gaussian] [已完结]关于校正因子 (3/943) jingetiema61 2011-08-15 2011-08-15 10:42:43 by jingetiema61
[量化新手 ] [已完结]O2p能级与其HOMO区别 (3/904) zhangzhw 2011-08-14 2011-08-15 08:59:11 by zhou2009
[量化图形 ] [已完结]请教曲线拟合问题 (5/587) 皓月当空8838 2011-08-11 2011-08-15 07:29:31 by djl2008d
[Gaussian] [已完结][关贴]让过渡态飞的慢一点！ (9/1656) vividelife 2011-06-22 2011-08-14 22:51:00 by vividelife
[Gaussian] [已完结]关于离解能单位转换的问题 (3/452) wjlsj258 2011-08-11 2011-08-14 16:25:12 by 奔鲨
[其他] [已完结][关贴]能态问题 (0/181) yuzl_2001 2011-08-14 2011-08-14 14:52:25 by yuzl_2001
[量化新手 ] [已完结]请问有无简单的方法计算小分子有机物的热力学参数？ (2/444) hexiaohui 2011-08-12 2011-08-13 18:42:06 by sea209
[Gaussian] [已完结]spectroscopic constants 代表什么物理意义 (0/241) wjlsj258 2011-08-13 2011-08-13 15:44:47 by wjlsj258
[Gaussian] [已完结]含I化合物如何使用混合基组计算？ (0/460) ytwen 2011-08-13 2011-08-13 11:35:47 by ytwen
[其他] [已完结]关于spartan的坐标问题 (0/220) a13738053065 2011-08-10 2011-08-13 09:52:56 by a13738053065
[Gaussian] [已完结]关于guassian中zindo输入关键词的问题 (0/402) zhugezilong 2011-08-10 2011-08-13 09:51:27 by zhugezilong
[量化新手 ] [已完结]请教下哪位会计算量子点的能级啊？ (0/877) zhaopeng8663 2011-08-11 2011-08-13 09:50:30 by zhaopeng8663
[Gaussian] [已完结]计算终止 (0/354) 不喜欢豆芽 2011-08-11 2011-08-13 09:39:15 by 不喜欢豆芽
[量化图形 ] [已完结]请问有没有人有Mac版本的Gauss View 5？ (0/2711) PNIPAM 2011-08-13 2011-08-13 05:48:39 by PNIPAM
[Gaussian] [已完结]关于oniom计算中能量的问题 (0/700) charityqi 2011-08-12 2011-08-12 21:37:52 by charityqi
[Gaussian] [已完结][关贴]计算晶体怎样减少键长键角的相对误差？怎样确定中心原子周围键的键组成？ (4/1593) oyljw 2011-07-20 2011-08-12 20:39:00 by oyljw
[Molpro/ ] [已完结]各位大侠，molpro计算出错了，求帮助！ (0/627) superzxm2009 2011-08-12 2011-08-12 16:04:23 by superzxm2009
[Gaussian] [已完结]急急急！！！！计算得到的紫外计算结果如何为变成曲线图？ (1/530) s060604014 2011-08-12 2011-08-12 08:47:11 by nwwolfchj
[Gaussian] [已完结]请教各位大侠，如何进行势能面交叉计算？请指教啊！急急急！！！ (2/572) Captain-Jack 2011-08-11 2011-08-12 08:42:51 by yangfan0818
[Gamess/ ] [已完结]这个L是什么意思（output of Gamess）,新手求助 (2/443) fwang2011 2011-08-11 2011-08-12 03:48:33 by fwang2011
[其他] [已完结]弄不清该在哪个版上问：具有磁性的小分子有哪些？ (评阅-2) (2/403) aaq2800 2011-08-11 2011-08-11 15:54:25 by aaq2800
[Gaussian] [已完结][关贴]优化出故障怎么解决啊 (4/570) 天下枫叶 2011-07-31 2011-08-11 12:48:24 by 天下枫叶
[Gaussian] [已完结]GVW中打开fchk文件时出错，求助各位大侠 (3/722) 604179362 2011-08-07 2011-08-11 12:14:26 by daiyulan85
[Gaussian] [已完结]小分子分解能用高斯软件进行模拟吗？ (2/473) 兰亭の序 2011-08-10 2011-08-11 09:27:54 by linzhongaiguo
[Gaussian] [已完结]几何优化问题 (2/432) jingetiema61 2011-08-10 2011-08-10 21:39:23 by jingetiema61
[量化图形 ] [已完结]求助，高手帮忙啊 (1/240) chiweijie 2011-08-08 2011-08-10 15:55:11 by 小红豆
[Gaussian] [已完结]多体构型优化中BSSE对结果的影响 (1/388) starry99 2011-08-07 2011-08-10 12:47:00 by 江山如画
[Gaussian] [已完结]过渡态计算 (9/971) lm214019 2011-08-05 2011-08-10 11:20:06 by lm214019
[其他] [已完结]求一句英语的重写关于DFT计算方面的，急！！！！帮忙啊高手！！ (4/614) baiyuefei 2011-08-09 2011-08-10 10:25:49 by fatpig8832
[其他] [已完结]求有关 光谱原理仪器 的书籍 (0/245) fd_wonder 2011-08-09 2011-08-09 23:41:01 by fd_wonder
[Gaussian] [已完结]扫描不同二面角的能量时，相应的频率怎么计算 (1/161) liudiwen 2011-08-08 2011-08-09 19:39:38 by michaelHF
[其他] [已完结]求助关于镍和锌离子的电子排布问题？ (2/1325) 一世英名 2011-08-09 2011-08-09 14:13:20 by 一世英名
[Gaussian] [已完结]碳正离子自旋度是多少 (3/606) rock0927 2011-08-08 2011-08-09 09:33:21 by Quan.
[Gaussian] [已完结]300金币求高手帮忙计算两个输入文件 (4/443) il701 2011-08-08 2011-08-09 09:04:15 by springxa
[Gaussian] [已完结]混合基组中,如何读入前一基组的CHK文件? (4/1419) zhficcas 2011-08-07 2011-08-08 15:00:34 by fatpig8832
[Gaussian] [已完结]chk转化为fchk时出错，求助各位大侠 (2/397) 604179362 2011-08-07 2011-08-08 11:53:36 by springxa
[Gaussian] [已完结]高斯关闭后又开一新程序 怎么恢复以前的计算 (0/702) ldzh0531 2011-08-07 2011-08-07 19:33:13 by ldzh0531
[Linux应 ] [已完结]服务器高斯计算完了， 为什么chk文件无法下载？ (4/1284) 1a1a11a 2011-08-05 2011-08-07 14:55:38 by 1a1a11a
[Gaussian] [已完结]新手急求 <运行刚开始出现2070错误> (1/830) Gau_ssian 2011-08-06 2011-08-06 11:38:48 by fatpig8832
[Gaussian] [已完结]DFT方法如何算同位素效应？ (0/1310) dlstella 2011-08-05 2011-08-05 22:53:32 by dlstella
[Gaussian] [已完结]6-311++G(d,p)对应aug-cc-PVXZ里的哪个？ (2/670) kerro 2011-08-05 2011-08-05 21:23:39 by kerro
[Gaussian] [已完结]GaussView 打开输出文件后为什么 result-vibration 是灰色的? (4/2345) jujiao201060 2011-08-04 2011-08-05 10:24:27 by jujiao201060
[Gaussian] [已完结]GView打开log文件出错(楼主取消求助) (4/1874) zml2009 2011-04-30 2011-08-04 19:52:30 by zml2009
[Gaussian] [已完结][关贴]NBO分析中BD (1) 中括号中的数字代表什么？ (3/1159) shenailin 2011-06-28 2011-08-04 17:35:52 by linzhongaiguo
[Gaussian] [已完结]求高人指导关于溶剂化效应问题，求求求求求？？？？？？ (2/273) 13512385488 2011-08-02 2011-08-04 16:47:14 by chemniu
[NBO/AIM] [已完结]求助解释公式 (1/307) jinrf 2011-08-03 2011-08-04 12:27:45 by yongleli
[Gaussian] [已完结]怎么计算或者在哪可以查到有机染料的HOMO能级 (6/1059) melodycao 2011-07-30 2011-08-04 12:07:11 by meteoric30
[Gaussian] [已完结]弥散和极化基组的选择 (3/2313) starry99 2011-08-02 2011-08-04 01:28:14 by mchen10
[Molpro/ ] [已完结]各位大侠，molpro计算出错了，求帮助！ (1/450) mei1988925 2011-08-03 2011-08-04 01:18:03 by mchen10
[Gaussian] [已完结]单电子转移（SET）过渡态计算 (0/1306) JAC 2011-08-03 2011-08-03 13:24:12 by JAC
[Gaussian] [已完结][关贴]微扰分子轨道近似计算自由基 (0/199) kathy2008 2011-08-03 2011-08-03 09:03:08 by kathy2008
[ADF/Dal ] [已完结]求助ADF最新licence，多谢了啊 (2/416) lipeng87 2011-08-01 2011-08-01 21:56:44 by lipeng87
[Gaussian] [已完结]高斯错误求助 (0/157) qihuang 2011-08-01 2011-08-01 21:48:17 by qihuang
[Gaussian] [已完结]NAO原子轨道能量大小 (5/1511) 亍寞 2011-07-31 2011-08-01 21:24:39 by 亍寞
[NBO/AIM] [已完结]如何得到Beta Molecular Orbital Coefficients？ (1/386) kathy2008 2011-08-01 2011-08-01 17:12:53 by 鱼妃
[Multiwfn] [已完结]请问各位些关于静电势图方面的问题 (3/745) chenxiankai 2011-07-31 2011-08-01 09:02:39 by chenxiankai
[Gaussian] [已完结]求助β-环糊精在GaussView中的结构 (3/2312) 低调先生 2011-07-30 2011-08-01 00:03:12 by 低调先生
[Gaussian] [已完结]频率优化求助 (3/463) 锋线杀手 2011-07-26 2011-07-31 17:56:52 by 锋线杀手
[Gaussian] [已完结]高斯学习方法 (6/875) a719053855 2011-07-23 2011-07-31 16:25:51 by a719053855
[Gaussian] [已完结]内存如何设置最好 (8/1179) forestwolf9291 2011-07-30 2011-07-31 14:10:54 by fatpig8832
[ADF/Dal ] [已完结]ADF软件中XC Model SOAP怎么使用 (0/300) akikucoco 2011-07-31 2011-07-31 10:27:29 by akikucoco
[Gaussian] [已完结]量化计算文献里面的漂亮分子结构图是用什么软件画的？ (2/513) 20928140 2011-07-30 2011-07-31 10:07:59 by 20928140
[Gaussian] [已完结]反应通道ZPE校准异常 (6/894) zhengpc3505 2011-07-07 2011-07-31 09:33:27 by charityqi
[NBO/AIM] [已完结]NAO分析各轨道能量时遇到的问题，高手们来看看啊~ (2/388) gtolv8688 2011-07-30 2011-07-30 21:50:32 by gtolv8688
[Gaussian] [已完结]过渡态求助 (1/319) 锋线杀手 2011-07-27 2011-07-30 20:32:39 by 独孤狼
[Gaussian] [已完结]SAPO-34 优化 (0/191) rock0927 2011-07-30 2011-07-30 17:01:30 by rock0927
[量化图形 ] [已完结]gaussian优化出现的问题，求高手解疑。 (7/841) realmanster 2011-07-16 2011-07-30 13:33:05 by realmanster
[Gaussian] [已完结]charge distribution中，颜色问题。 (1/1134) simonfm 2011-07-26 2011-07-30 11:57:01 by forestwolf9291
[Gaussian] [已完结]求助能隙 (0/145) ss4007 2011-07-27 2011-07-27 09:19:37 by ss4007
[量化图形 ] [已完结]单晶结构 (4/516) yxk8712 2011-07-23 2011-07-26 22:39:35 by sprinaiv
[Gaussian] [已完结]如何固定原子于同一平面 (1/926) rock0927 2011-07-22 2011-07-26 22:25:36 by rock0927
[Gaussian] [已完结]如何用Gaussian算或者显示p-pi共轭作用    ( 1 2 ) (QC强帖+1)(12/2943) jianqin 2011-07-07 2011-07-25 22:20:53 by jianqin
[Gaussian] [已完结]高斯计算激发态并行问题 (6/1875) gujing136 2011-07-25 2011-07-25 18:15:37 by gujing136
[Gaussian] [已完结]大家给推荐一下计算金属配合物或者有机物发光的牛人 (0/251) 醒目苹果倪1707 2011-07-25 2011-07-25 17:32:51 by 醒目苹果倪1707
[Gaussian] [已完结]Gaussian内坐标优化出错 (1/559) stjdrw 2011-07-25 2011-07-25 13:42:25 by fatpig8832
[ChemOff ] [已完结]chem3d中的视图坐标与模型坐标 (0/1683) stjdrw 2011-07-25 2011-07-25 11:52:46 by stjdrw
[量化新手 ] [已完结]求助文献 (0/165) 我的未来bsm 2011-07-25 2011-07-25 09:56:25 by 我的未来bsm
[Gaussian] [已完结]高斯报错信息 L602 和L9999 (1/1286) huanghl2010 2011-07-23 2011-07-24 10:09:15 by zhangmt
[量化图形 ] [已完结]什么软件画的？ (2/562) lu_lu_jin 2011-07-23 2011-07-24 09:20:23 by 鱼妃
[量化新手 ] [已完结]真空和溶剂效应能量比较 (4/469) 不喜欢豆芽 2011-07-22 2011-07-23 10:41:51 by 不喜欢豆芽
[Gaussian] [已完结]高斯dielectric (7/621) 不喜欢豆芽 2011-07-20 2011-07-23 10:35:10 by 不喜欢豆芽
[Gaussian] [已完结]gaussian 算电荷的时候能固定H的电荷为零吗？ (4/735) xiaoyingw 2011-07-22 2011-07-23 10:21:17 by zhangmt
[Gaussian] [已完结]哪位前辈帮忙下载一篇BCSJ的文献吧 (0/473) phoenixydp 2011-07-22 2011-07-22 22:30:03 by phoenixydp
[Molpro/ ] [已完结]各位大侠，求帮助！ (3/650) mei1988925 2011-07-22 2011-07-22 21:31:06 by 游子8921
[其他] [已完结]求高手指点 (0/209) chiweijie 2011-07-22 2011-07-22 17:10:10 by chiweijie
[量化新手 ] [已完结]求 各种CNT的gif 文件 (3/507) listarstar 2011-07-21 2011-07-22 16:56:38 by listarstar
[Gaussian] [已完结]过渡态的寻找 (4/978) dogone 2011-07-19 2011-07-22 11:24:15 by 遥远的树
[Gaussian] [已完结]cubegen 的关键字ShieldingDensity 求解释 (1/286) 043114076 2011-07-21 2011-07-22 08:54:00 by 043114076
[其他] [已完结]请问高手一个简单的问题    ( 1 2 ) (11/2039) qingjiaokong 2011-06-15 2011-07-22 08:39:42 by 043114076
[NBO/AIM] [已完结]求助啊，用ADF算极化率结果出错了。 (0/319) polaris2 2011-07-21 2011-07-21 22:47:20 by polaris2
[量化图形 ] [已完结]求VMOdes_7_1.zip 的解压码 (0/407) yaoed 2011-07-21 2011-07-21 22:33:31 by yaoed
[Gaussian] [已完结]溶剂效应 (6/718) wangyudany 2011-06-27 2011-07-21 22:23:53 by bay__gulf
[Gaussian] [已完结]如何用gaussian计算分子或者离子片段的范德华体积和表面积 (0/1315) 睿娇 2011-07-21 2011-07-21 21:03:19 by 睿娇
12252117/123首页上一页115116117118119120下一页
相关版块跳转
查看