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 106949 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
19059124/191首页上一页122123124125126127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] 英文综述是否需要润色及查重 vmyyds999 2026-01-25 刚刚
[Gaussian] [已完结]link1703 (2/364) a小兔儿a 2012-09-21 2012-09-23 19:40:33 by 左手疗伤
[ADF/Dal ] [已完结]求助ADF中ROSMO-RS模块计算气化焓问题 (0/335) 一明法师 2012-09-21 2012-09-23 19:36:11 by 一明法师
[量化图形 ] [已完结]molekel 4.3. 如何计算二面角 (0/775) 流水似箭 2012-09-23 2012-09-23 19:35:21 by 流水似箭
[Gamess/ ] [已完结]Gamess提交作业的命令 (2/983) slay3 2012-02-26 2012-09-23 19:17:43 by rhsjxs
[量化图形 ] [已完结]利用HyperChem画肽链3D图 (1/2461) smyoung 2012-09-22 2012-09-23 16:53:37 by Tany828
[Gaussian] 高斯中为自旋向上和向下的分别指定不同的基组。 (6/1107) zhangguangping 2012-09-22 2012-09-23 14:45:33 by zhangguangping
[HyperCh ] NW Chem 处理 二阶非线性系数 (2/663) sunhaitao 2012-09-22 2012-09-22 21:54:19 by dfjk-123
[Gaussian] [已完结]高斯09中的L502出错的问题 (5/2348) 源丽 2012-03-26 2012-09-22 16:49:22 by 小笑笑
[Gaussian] [已完结]irc验证 (5/798) 至秦helen 2012-06-15 2012-09-22 14:13:42 by hlq3175
[Gaussian] [已完结]溶剂化效应输入 (6/2269) 雨萍 2012-04-06 2012-09-22 12:41:40 by wenxianliu
[Semi-em ] 【求助】高斯半经验问题请教 (6/2029) donghua397 2010-07-19 2012-09-22 00:28:13 by sobereva
[Molpro/ ] [已完结][关贴]molcas怎么安装 (1/1596) nxh2007 2012-04-18 2012-09-21 20:17:45 by dongwen176
[Molpro/ ] [已完结]求助，molcas计算seward出错。 (1/430) wenjun_ustc 2012-05-09 2012-09-21 20:12:00 by dongwen176
[Gaussian] [已完结]高斯优化过渡态，有两个虚频，一个想要，想把另一个消掉-----请高手指点    ( 1 2 ) (VIP≥255)(10/213) 轩辕重出江湖 2012-09-19 2012-09-21 18:08:51 by oyljw
[NBO/AIM] [已完结]用AIM做范德华相互作用的ρ和▽2ρ有标准吗？ (5/1121) vikkihe 2012-09-20 2012-09-21 16:50:42 by zpppanda111
[Gaussian] [已完结]gaussview保存文件的时候出现问题，请问应该怎么解决 (1/3384) 萱月琪琪 2012-09-13 2012-09-21 16:46:06 by gujing136
[Gaussian] [已完结][关贴]做scan时怎么保持两个原子间键长不变 (7/1440) 银色蒲公英 2012-09-20 2012-09-21 13:57:46 by chuanan027
[量化图形 ] gaussview3.7调节二面角的问题 (6/1952) ValYu 2012-05-18 2012-09-21 13:48:03 by gujing136
[Gaussian] [已完结][求助]：高斯中的CIS是否能够优化开壳层的激发态结构，例如双重态，四重态的激发态 (8/2401) yangxue6699 2011-05-03 2012-09-21 10:13:06 by wangf44
[Gaussian] 激发态与能量计算后的前线轨道 (10/1863) andy_d 2011-06-07 2012-09-21 09:40:46 by ZJboy
[量化新手 ] 【求助】知道分子结构能能画出分子构型吗    ( 1 2 ) (12/1083) haiyanliu 2010-09-14 2012-09-21 08:37:03 by manson1998
[量化新手 ] 求教 HNCO 异氰酸的MO Diagram 怎么画？ (0/580) 学员MT7lia 2012-09-21 2012-09-21 02:07:22 by reiggger
[Gaussian] [已完结]关于使用origin画红外光谱的问题 (1/736) cug_zhang 2012-09-19 2012-09-21 00:02:39 by 轩辕重出江湖
[Gaussian] [已完结]高斯出错 (9/674) xxjiang 2012-09-08 2012-09-20 18:40:55 by gujing136
[Gaussian] [已完结]TD-DFT的问题 (2/446) 312080310 2012-09-19 2012-09-20 18:39:41 by gujing136
[Gaussian] 富勒烯异构体 自旋多重度 确定问题？有坐标。第一激发态呢？ (5/840) cquccc 2012-09-18 2012-09-20 18:37:10 by gujing136
[Gaussian] [已完结]SDD combination with a triple-zeta 基组设定 (1/894) daniell251 2012-09-20 2012-09-20 10:27:23 by lihb734
[Gaussian] [已完结]CCSD（T）与QCISD（T）的比较 (3/1930) 紫电 2012-09-19 2012-09-20 00:14:09 by beefly
[Gaussian] [已完结]请教一个问题Population analysis using the CI density. (1/751) 312080310 2012-09-19 2012-09-19 22:31:25 by abdoman
[Gaussian] [已完结]G09 固定坐标优化 出错 (6/1109) qishiyy 2012-09-15 2012-09-19 21:48:17 by yanrding
[Gamess/ ] [已完结][关贴]GAMESS的频率计算中断后如何继续算？ (1/521) jianqin 2012-09-19 2012-09-19 20:09:35 by 肖潇
[Gaussian] [已完结][关贴]第二电离能是不是等于-HOMO-2的本征值？    ( 1 2 ) (14/1600) 312080310 2012-09-09 2012-09-19 19:46:35 by beefly
[Gaussian] [已完结]求助垂直电离能的计算 (5/1569) ljxzhq88 2012-09-19 2012-09-19 19:00:51 by ljxzhq88
[Gaussian] [已完结][关贴]能用高斯TD-DFT计算一个开壳离子的紫外可见光谱吗？ (8/1396) sangym 2012-09-17 2012-09-19 14:04:39 by yjcmwgk
[HyperCh ] [已完结]NWChem计算生成的.top文件和 .rst文件各行各列的含义 (5/1495) wangcui2011 2012-09-17 2012-09-19 11:11:40 by wangcui2011
[Gaussian] [已完结]计算出错求帮忙 (6/1356) chaowen1314 2012-09-17 2012-09-19 09:17:14 by ZZU2011
[Gaussian] [已完结]Bi用什么赝势基组好？ (2/494) lei234 2012-09-18 2012-09-19 08:37:23 by lei234
[Gaussian] [已完结]Bi2O3 团簇模拟 (4/412) lei234 2012-09-17 2012-09-19 08:36:24 by lei234
[NBO/AIM] [已完结]求指教 用GENNBO5.0 算mayer键级，所得矩阵有些值是负的是什么意思 (2/1017) jinquwl 2012-09-17 2012-09-18 19:53:11 by luolun2008
[Gaussian] [已完结]高斯计算cluster自选多重度问题 (6/1762) yanglina062 2012-09-17 2012-09-18 19:38:28 by luolun2008
[Gaussian] [已完结]溶剂化构型优化问题 (5/1911) vigaryang 2012-08-30 2012-09-18 17:05:23 by hlq3175
[Gaussian] [已完结]构型优化    ( 1 2 ) (12/1027) B612 2012-09-11 2012-09-18 16:10:29 by gujing136
[Gaussian] [已完结]gs09运算出错 (1/1031) 佳佳8905 2012-09-15 2012-09-18 16:07:07 by gujing136
[Gaussian] [已完结]大家看看我这个结构，有什么问题 (2/642) ytzhjx 2012-09-16 2012-09-18 16:03:48 by gujing136
[Gaussian] [已完结]关于计算完后，化合物的总能量和偶极距怎么看？ (6/707) 78494428 2012-09-14 2012-09-18 16:02:43 by gujing136
[Gaussian] [已完结]怎样用gaussian03计算Electronic circular dichroism? (1/275) lipengfei0 2012-09-13 2012-09-18 14:12:01 by yanrding
[Gaussian] [已完结]Gaussian 03 win 7 下无响应 (1/496) wrilberlee 2012-09-17 2012-09-18 08:45:58 by yjcmwgk
[Gaussian] [已完结][关贴]gaussian是否可以模拟碳正离子重拍反应？ (1/348) lxhlxh052c 2012-09-13 2012-09-17 20:10:35 by chesterliu
[其他] [已完结][关贴]分子结构中形成共价键的两个小问题 (6/1497) bigfeather29 2012-09-14 2012-09-17 14:03:05 by superrice
[量化新手 ] 有关振动频率 (0/360) dreamyeye 2012-09-14 2012-09-17 13:43:14 by dreamyeye
[量化新手 ] [已完结]有没有可以把30~40万千米波长的电磁波，转变为磁信号或者别的信号的材料？ (0/200) lbspine 2012-09-17 2012-09-17 10:30:17 by lbspine
[Gaussian] 半经验计算CPU的利用率低 (3/434) quantumor 2012-09-15 2012-09-17 08:52:40 by quantumor
[Gaussian] 关于高斯版权问题 (6/1813) 111222000 2012-09-16 2012-09-17 08:19:33 by 111222000
[Gaussian] [已完结]高斯计算出错 加入stable=opt (2/1334) 杨寻 2012-09-17 2012-09-17 07:58:49 by 杨寻
[量化新手 ] 如何判断过渡态是否合理？ (14/2136) 余东海 2012-08-08 2012-09-16 11:23:13 by 洪水晴天
[Gaussian] [已完结]gaussian view 打不开这种文件怎么办？？ (9/3424) xihuanhuan 2012-09-04 2012-09-16 11:17:36 by 洪水晴天
[Turbomo ] [已完结]turbomole 计算中的问题 优化激发态 (0/510) liu261591984 2012-09-15 2012-09-16 11:16:30 by liu261591984
[Gaussian] [已完结]求计算资源 (0/202) killer287612 2012-09-15 2012-09-16 11:16:09 by killer287612
[其他] [已完结]盐的电荷屏蔽对带电聚电解质的影响 (0/583) wu827 2012-09-15 2012-09-16 11:15:49 by wu827
[其他] [已完结]关于键角的小问题 (2/479) tangs 2012-09-14 2012-09-16 11:13:16 by ZJboy
[Gaussian] [已完结]求助 (0/165) 佳佳8905 2012-09-15 2012-09-15 21:47:30 by 佳佳8905
[Gaussian] [已完结]考虑溶剂效应时是重新优化还是直接在气相结果上算单点    ( 1 2 ) (12/1728) liuzhengjun0427 2012-02-12 2012-09-15 19:26:55 by sobereva
[Gaussian] [已完结]这些 gaussian的操作命令都什么意思啦~    ( 1 2 ) (10/2225) lxhlxh052c 2012-09-14 2012-09-15 18:53:03 by lxhlxh052c
[Multiwfn] [已完结]急急急！高斯生成不了wfn文件怎么办 (7/3835) zyr3365754 2012-09-13 2012-09-15 18:48:51 by sobereva
[Multiwfn] [已完结]如何用Multiwfn软件做出P DOS? (4/1644) Miracle922 2012-09-14 2012-09-15 17:12:42 by Miracle922
[其他] [已完结][关贴]帮忙下几篇文献，万分感谢 (1/260) huosuhong 2012-09-15 2012-09-15 11:58:46 by 1maomao
[Gaussian] [已完结]对C O N原子可以用Lanl2dz基组吗    ( 1 2 ) (14/3136) hxr8086 2011-05-08 2012-09-15 07:41:20 by huaiyu.1988
[ADF/Dal ] [已完结]ADF下载不了 (6/678) lei234 2012-05-22 2012-09-14 17:03:21 by wozecheng
[Gaussian] [已完结]重金属元素基组问题 (5/1404) huosuhong 2012-09-13 2012-09-14 16:43:58 by sobereva
[Gaussian] 【讨论】关于ONIOM计算的问题    ( 1 2 ) (13/1468) x7511413 2010-10-07 2012-09-14 14:31:34 by zkz124535
[Gaussian] [已完结][关贴]提取晶体结构进行优化 (2/1145) 笨笨熊2号 2012-09-11 2012-09-14 12:13:03 by ZJboy
[HyperCh ] [已完结]运行nwchem时生成了一些.mat格式的文件 (0/552) wangcui2011 2012-09-12 2012-09-14 09:42:38 by wangcui2011
[Gaussian] 关于键级的问题 (9/1789) 111222000 2012-09-12 2012-09-14 08:37:35 by 111222000
[其他] 【求助】哪位高人讲一下遗传算法啥意思？书本看不懂啊！ (6/1635) cfty 2009-10-10 2012-09-14 06:17:13 by wangsx230
[Gaussian] [已完结]新手G03计算过程中出错，请各位指教！ (0/547) 天堂地狱之间 2012-09-13 2012-09-13 18:48:10 by 天堂地狱之间
[Gaussian] BPA 光催化 (0/195) lei234 2012-09-13 2012-09-13 16:26:17 by lei234
[Gaussian] [已完结]计算的吸收光谱出现异常, 附计算结果. (1/434) senen 2012-09-13 2012-09-13 16:17:19 by loovfnd
[Gaussian] [已完结]求助，高斯中的Mulliken电荷 (0/1190) 素年锦时111 2012-09-13 2012-09-13 15:26:51 by 素年锦时111
[其他] [已完结]有关于硼氢化钠还原的温度 (2/2365) 入海飞龙 2012-08-24 2012-09-13 14:03:36 by 小胜科研室
[Gaussian] 含频极化率 (2/284) xxjiang 2012-09-11 2012-09-13 09:57:24 by liqx
[Gaussian] [已完结]CCSD[T] (6/1733) xxjiang 2012-09-11 2012-09-13 09:55:52 by liqx
[量化新手 ] 特定分子振动的不可约表示 (5/1921) dreamyeye 2012-09-12 2012-09-13 00:12:07 by beefly
[其他] 请教 (2/221) liping888 2012-09-11 2012-09-12 11:27:37 by liping888
[Gaussian] [已完结]焓熵值怎么查询？ (1/1933) zhoulm338 2012-09-11 2012-09-12 06:17:15 by liucg407
[Gaussian] [已完结]超极化率的输出 (2/318) xxjiang 2012-09-11 2012-09-11 20:40:55 by xxjiang
[Gaussian] [已完结]分子轨道本征值 (5/728) 312080310 2012-09-10 2012-09-11 20:00:44 by lishijunzong
[Gaussian] [已完结]平均电离能图怎么做？ (1/758) 312080310 2012-09-11 2012-09-11 18:10:43 by sobereva
[Gaussian] [已完结][关贴]求助高斯计算后处理的一个细节问题 (7/1244) oneil 2012-09-10 2012-09-11 17:06:18 by yjcmwgk
[Gaussian] [已完结]高斯计算请教 (2/649) NANA_1986 2012-08-28 2012-09-11 14:36:27 by fhuanlyq
[Gaussian] [已完结]自定义基组 (3/563) xxjiang 2012-09-10 2012-09-11 13:40:14 by nyzhaoyin
[量化新手 ] [已完结]急求专家帮助 (0/197) gonghj 2012-09-11 2012-09-11 09:34:46 by gonghj
[Gaussian] [已完结]计算SEM-HCl的一个构型，算到6-31g就算不下去了！？ (0/219) zj2012 2012-09-10 2012-09-10 17:01:42 by zj2012
[其他] [已完结]共价键键能如何算 (0/1482) hujianxiangrian 2012-09-10 2012-09-10 15:46:18 by hujianxiangrian
[Gaussian] [已完结]电场的定义 (3/361) xxjiang 2012-09-09 2012-09-10 14:27:37 by xxjiang
[Molpro/ ] [已完结]molpro H原子的caspt2怎么算啊！ (2/725) zm_tbw 2012-09-10 2012-09-10 11:40:46 by zm_tbw
[其他] [已完结]就是氧原子上的孤对电子向铜原子的空轨道的反馈，叫做什么 (7/1153) knesy 2012-09-06 2012-09-10 10:37:09 by knesy
[Gaussian] [已完结]g09中优化构型的能量如何表示 (7/2099) 幸福男人 2012-04-30 2012-09-10 05:35:44 by sesy
19059124/191首页上一页122123124125126127下一页
相关版块跳转
查看