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
10%最高出勤率

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
19073157/191首页上一页155156157158159160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] 售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急 pwtWF7Qmx6Jw 2026-11-03 刚刚
[Gaussian] [已完结]gaussian使用问题？ (1/339) jingetiema61 2011-07-07 2011-07-07 10:10:51 by gmy1990
[ADF/Dal ] [已完结]dalton安装时显示找不到mathematical libraries (2/500) jwell 2011-07-05 2011-07-07 09:54:46 by jwell
[Gaussian] [已完结]gaussview中过渡态频率分析 (5/1481) herarysara 2011-07-06 2011-07-07 09:16:55 by herarysara
[Gaussian] [已完结]原子坐标转换 (0/287) zhufayan 2011-07-06 2011-07-06 22:21:57 by zhufayan
[Gaussian] [已完结]Gaussian中如何计算分子的二面角 (1/880) zhulj 2011-07-06 2011-07-06 20:32:13 by gmy1990
[Molpro/ ] [已完结]谁可以共享Molpro源程序？ (1/813) yangjun102 2011-06-25 2011-07-06 16:26:13 by xianyuanshan
[NBO/AIM] [已完结]请教：如何用AIM计算二茂铁环的电子云密度 (0/593) 乐逍遥741 2011-07-06 2011-07-06 15:52:34 by 乐逍遥741
[Gaussian] [已完结]Mp2/6-311+++G(d,p) Freq 频率分析出错，请求帮助。 (4/705) huangry2006 2011-07-04 2011-07-06 14:53:24 by stevenabing
[其他] 对于QC来说，ChemPhys和PhysChem到底有什么区别？ (0/479) 烦躁的蚂蚁 2011-07-06 2011-07-06 12:56:18 by 烦躁的蚂蚁
[Gaussian] [已完结]急~gaussian能做哪些MS做不了的东西？gaussian里的DFT与MS中DMOL3模块的DFT有什么区别 (2/1648) 流星雨 2011-07-05 2011-07-06 11:38:37 by 流星雨
[已完结]求助：关于二聚体的结合能和nosymm关键字的问题    ( 1 2 ) (13/2715) flowers123 2011-07-03 2011-07-05 16:24:03 by flowers123
[Gaussian] [已完结]gaussian算周期性纳米管 (1/427) xiaoboy185 2011-07-05 2011-07-05 16:06:12 by 043114076
[Gaussian] [已完结]gauss优化求助 (0/617) 锋线杀手 2011-07-05 2011-07-05 15:31:14 by 锋线杀手
[Gaussian] [已完结]问一个小问题 (3/610) wushidi 2011-07-04 2011-07-05 12:21:54 by wushidi
[Gaussian] [已完结]gaussian并行计算 (1/1060) rock0927 2011-07-04 2011-07-05 09:21:19 by 冬天里的骄阳
[Gaussian] [已完结]gaussian09 过渡态问题 (5/2309) herarysara 2011-07-04 2011-07-04 18:58:04 by 独孤狼
[ADF/Dal ] Dalton的安装流程是怎样的 (1/685) vallen 2011-06-11 2011-07-04 18:09:40 by wuy069
[NBO/AIM] [已完结]NBOview作图 (0/485) hejingsru 2011-07-04 2011-07-04 15:27:53 by hejingsru
[Gaussian] [已完结]gaussian09对于2反应物共吸附反应过渡态搜索 (0/353) herarysara 2011-07-04 2011-07-04 11:36:11 by herarysara
[量化新手 ] [已完结]关于高斯优化结构 (3/1175) efeyer 2011-07-04 2011-07-04 10:39:50 by efeyer
[Gaussian] [已完结]求助：gaussian计算出错。 (3/1825) rulongxu 2011-07-04 2011-07-04 10:07:52 by rulongxu
[Gaussian] [已完结]求助：那位仁兄帮忙用高斯或类似的软件算一下下面物质的标准摩尔生成焓，先谢了 (0/1107) guanqiqi 2011-07-04 2011-07-04 09:19:40 by guanqiqi
[Linux应 ] [已完结]Gaussian 09 Linux在 Ubuntu 10.04下装不上（运行./install没有回应） (5/3008) liyuanhe211 2011-05-15 2011-07-03 10:05:03 by superfan
[Gaussian] [已完结]请问甲酸钾HCOOK的电荷数、自旋多重度分别是0、1吗 (1/386) 西瓜霜 2011-07-03 2011-07-03 09:55:05 by zhou2009
[其他] 关于conjugaation effect (3/648) liuhuisfp 2011-07-01 2011-07-02 22:39:01 by ZDBWHZ
[ChemOff ] [已完结]求助chem3D溶质与溶剂对接问题 (1/641) 饭饭316 2011-07-01 2011-07-02 20:49:16 by sobereva
[Gaussian] [已完结]在关核独立化学位移输出结果的问题 (5/991) liuzhengjun0427 2011-07-02 2011-07-02 15:23:25 by liuzhengjun0427
[HyperCh ] 【求助】NWCHEM6.0 运行问题！！！ (2/766) tengh 2011-04-12 2011-07-02 10:59:34 by quantum999
[Gaussian] [已完结]从check文件读取错误 (1/845) zq5536 2011-06-30 2011-07-02 10:56:26 by fatpig8832
[Gaussian] [已完结]高斯优化求助 (7/1999) 锋线杀手 2011-06-30 2011-07-02 10:16:17 by yongleli
[Gaussian] 溶剂化效应A、B、C (5/1037) vividelife 2011-06-18 2011-07-02 10:05:43 by zhangmt
[Gaussian] [已完结]体系电导性怎么求啊，是将其中的各原子电导性相加吗 (0/251) liuy1235 2011-07-02 2011-07-02 09:24:45 by liuy1235
[Gaussian] gaussian 03Revison-E01版在Window 下不能并行计算啊! (9/2387) zhficcas 2011-06-17 2011-07-02 09:19:02 by zhangmt
[量化新手 ] 关于TDDFT的激发和去激发的理解 (5/1435) andyO5O6 2011-05-12 2011-07-02 00:13:06 by tiechong
[Gaussian] 关于用G3方法计算的焓变 (0/943) liuhuisfp 2011-07-01 2011-07-01 22:50:54 by liuhuisfp
[其他] 大家可不可以不要用纳米盘来传东西了    ( 1 2 3 4 5 6 .. 7 ) (62/4735) bingdieduwu 2011-06-29 2011-07-01 21:14:04 by 秋后蚂蚱
[Gaussian] [已完结]中间体优化不到 (8/2169) aimonkey 2011-06-01 2011-07-01 20:59:18 by wslnwzj
[量化新手 ] [已完结]ESIPT求助 (0/356) 锋线杀手 2011-07-01 2011-07-01 20:43:37 by 锋线杀手
[Gaussian] g09的IRC有个recorrect step 选项，干嘛用的呢？ (0/572) zhengpc3505 2011-07-01 2011-07-01 20:28:55 by zhengpc3505
[Gaussian] 清华的计算量子化学讲义 (0/306) baoyuan6969 2011-07-01 2011-07-01 20:07:05 by baoyuan6969
[Gaussian] 什么问题啊 (3/393) 天下枫叶 2011-05-24 2011-07-01 16:54:52 by huagai
[Gaussian] 激发态优化 (5/1240) 小鱼-加油 2011-05-31 2011-07-01 16:53:44 by huagai
[Gaussian] CBS-QB3计算 (1/1353) 左边8399 2011-06-15 2011-07-01 16:51:17 by huagai
[Gaussian] G09中如何使用XYG3泛函？ (10/1982) mscic 2011-06-28 2011-07-01 16:47:02 by huagai
[Gaussian] 本人新手，高斯安装在linux的server版本上还是client版本上。谢谢。 (4/1155) yyyyyyng 2011-06-30 2011-07-01 16:46:29 by huagai
[Gaussian] 高斯03 (4/504) nan1026feng 2011-07-01 2011-07-01 16:45:11 by huagai
[量化新手 ] [已完结][关贴]关于量子化学计算的疑问 (1/355) jingetiema61 2011-07-01 2011-07-01 15:37:29 by 375642546
[Gaussian] [已完结]有用Gaussian计算CASSCF/CASPT2的吗？功能怎么样？ (1/1841) chinayhb 2011-07-01 2011-07-01 12:22:51 by beefly
[量化图形 ] [已完结]求DS ViewerPro 6.0软件，非常感谢 (3/1303) lren 2011-05-16 2011-07-01 10:57:58 by lren
[Gaussian] [已完结]我是一个初学者，请问如何进行激发态优化？谢谢 (2/784) lvjinru 2011-06-13 2011-07-01 08:55:37 by lvjinru
[其他] soso (2/597) liangshash 2011-06-30 2011-07-01 07:20:26 by 烦躁的蚂蚁
[Gamess/ ] [已完结]GAMESS输入文件求助 (8/2482) akikucoco 2011-06-25 2011-06-30 21:55:31 by beefly
[Gaussian] [已完结]谁用CIS算过激发态，请给我例子 (金币≥1)(1/52) kathy2008 2011-06-28 2011-06-30 20:01:48 by 锋线杀手
[量化图形 ] [已完结]请问这种图是用什么软件画的？ (1/842) luohubin 2011-06-09 2011-06-30 14:53:05 by pevil
[其他] 降吧降吧都是4以下了    ( 1 2 ) (10/1789) sculhf 2011-06-29 2011-06-29 16:41:09 by 鱼妃
[Gaussian] [已完结]新手求助：这个问题能不能用Gaussian处理 (4/1299) PBHU 2011-06-29 2011-06-29 11:20:46 by PBHU
2010物化杂志因子呼呼下跌啊~ (7/802) csfn 2011-06-29 2011-06-29 09:40:51 by nanopony
[Gaussian] [已完结]紧急求助，谁能帮我优化一个分子，关于氢键的    ( 1 2 ) (12/2794) bingdieduwu 2011-06-27 2011-06-29 08:40:19 by bingdieduwu
[Gaussian] [已完结]三个问题，b3lyp过渡态，nbo能量单位以及CCSD(T) (4/2021) 亍寞 2011-06-28 2011-06-29 06:38:37 by 亍寞
[其他] [已完结]求含氮杂环给体分子 (4/633) liuy062 2011-06-27 2011-06-29 03:40:37 by mchen10
[Gaussian] [已完结]求助文献一篇 (0/303) maomaotu9315 2011-06-28 2011-06-28 15:55:37 by maomaotu9315
[Gaussian] 请教一个问题 (1/295) andy_d 2011-06-28 2011-06-28 09:36:20 by lihb734
[量化新手 ] 【求助】动力学polyrate 输入文件问题 (2/791) dreamyeye 2011-02-22 2011-06-28 09:13:57 by newtonnapo
[ChemOff ] 镁原子 (0/487) lplunanjing 2011-06-28 2011-06-28 08:37:16 by lplunanjing
[Gaussian] [已完结]gaussian 和gaussian view (金币≥1)(5/98) 20081130071 2011-06-26 2011-06-27 22:57:09 by 20081130071
[Gaussian] [已完结]GaussView-5.0 UV-Vis 光谱的单位是什么？ (1/934) tandz 2011-06-27 2011-06-27 22:03:00 by beefly
[其他] 关于理论化学的交流----复杂的公式 (评阅+5) (5/2194) yyqiao 2011-06-25 2011-06-27 17:27:51 by yongleli
[Gaussian] 简单的高斯输出文件处理脚本 (金币≥77)(8/140) Civolf 2011-06-22 2011-06-27 15:44:17 by mjjwhs
[Gaussian] [已完结]想求助一篇关于HF成分对于重组能计算准确性的影响的文章 (1/596) 冰bingice 2011-06-27 2011-06-27 10:16:52 by gyredli
[Gaussian] [已完结]错误L303求大家帮忙问题出在哪里，如何解决！ (0/483) realmanster 2011-06-27 2011-06-27 09:23:34 by realmanster
[Gaussian] 算来算去都跟文献的不一致，何故？    ( 1 2 ) (16/1511) polyhedral 2011-06-16 2011-06-27 08:41:10 by polyhedral
[Molpro/ ] [已完结]我想学学如何做旋规耦合 (3/1358) xiaosui1982 2011-05-07 2011-06-26 21:42:20 by m_luyan
[Gaussian] [关贴]使用counterpoise命令，出现警告 (7/2016) 小白如水 2011-05-10 2011-06-26 12:39:01 by 小白如水
[Gaussian] [已完结]linux下gaussian和gview的操作指南 (0/847) baldeagle109 2011-06-26 2011-06-26 10:14:17 by baldeagle109
[Gaussian] Gview 能有用在ipad2上的版本吗？ (6/1135) zhengpc3505 2011-06-25 2011-06-25 22:05:31 by zhengpc3505
[量化新手 ] [已完结]请教大家关于速率常数的计算问题 (0/1041) efeyer 2011-06-20 2011-06-25 16:20:16 by efeyer
[Gamess/ ] [已完结]fragment molecilar orbital method 问题 (0/473) YJY1234 2011-06-22 2011-06-25 16:19:46 by YJY1234
[Molpro/ ] [已完结]请教Molpro中基组加弥散函数的问题 (0/965) major016 2011-06-17 2011-06-25 16:19:21 by major016
[Gaussian] [已完结]BSSE输入文件出现警告 (0/539) 小白如水 2011-06-25 2011-06-25 16:11:43 by 小白如水
[Gaussian] [已完结]帮俺做个优化吧，俺怎么老出错？ (1/315) polyhedral 2011-06-25 2011-06-25 12:23:57 by fatpig8832
[Gaussian] [已完结]能用高斯优化指定某个原子带电荷的离子么？ (9/4154) Swunlly 2011-04-27 2011-06-25 11:11:25 by yongleli
[Gaussian] [已完结]求助 Gaussian计算非谐性频率出错 (0/242) xixi1007 2011-06-25 2011-06-25 09:28:44 by xixi1007
[Gaussian] [已完结]用一台服务器计算需要Linda吗？ (4/902) zhongcm 2011-06-14 2011-06-24 17:56:03 by blueybz
[Gaussian] 为什么使用HF方法计算化学位移,而不是DFT (2/643) 043114076 2011-06-23 2011-06-24 09:56:21 by yongleli
[Gaussian] 【求助】高斯频率计算 (金币≥200)(12/145) 静水四叶草 2011-03-16 2011-06-24 01:13:56 by zpppanda111
[Gaussian] [已完结]关于gaussian计算分子Harmonic 与 Anharmonic frequency的请教？ (1/617) shuo2008 2011-06-23 2011-06-24 01:11:04 by zpppanda111
[量化新手 ] [已完结]关于ModRedundant coordinate (5/1862) llong 2011-05-09 2011-06-23 19:52:14 by 我的未来bsm
[Gaussian] [已完结]关于频率计算，求教 (0/361) rjhs 2011-06-23 2011-06-23 16:47:01 by rjhs
[Gaussian] [已完结]IRC计算没收敛 (9/2107) rock0927 2011-06-22 2011-06-23 16:12:45 by rock0927
[Gaussian] [已完结]求助gaussview3.09在linux下的安装文件 (1/439) baldeagle109 2011-06-23 2011-06-23 14:58:51 by 独孤狼
[Gaussian] [已完结]opt=TS 循环步骤问题 (7/3322) 亍寞 2011-06-23 2011-06-23 14:56:55 by 亍寞
[Gaussian] [已完结]求助diffusion functional 的含义 (6/871) bingdieduwu 2011-06-22 2011-06-23 12:39:57 by bingdieduwu
[Gaussian] [已完结]高斯错误代码是1804，这是什么原因啊？ (2/703) Captain-Jack 2011-06-21 2011-06-23 10:52:27 by Captain-Jack
[Gaussian] [已完结]高斯并行求助 (2/770) flowers123 2011-04-30 2011-06-23 10:29:15 by flowers123
[Gaussian] CP校正和势能面扫描 (2/579) liuyusuc 2011-06-21 2011-06-23 10:23:36 by flowers123
[Gaussian] [已完结]Zindo 的 计算范围是 多大？第四周期能算吗 (1/464) vallen 2011-06-22 2011-06-22 21:50:09 by beefly
[Gaussian] 【求助】怎样扫势能面啊！    ( 1 2 ) (14/2542) haibo66878779 2010-05-17 2011-06-22 19:50:51 by 天下枫叶
[Gaussian] [已完结]请问审稿人意见如何回答？ (7/2136) lorna639 2011-06-20 2011-06-22 19:18:46 by lorna639
[Gaussian] 高斯 红外光谱归属问题 (2/1014) liuyusuc 2011-06-13 2011-06-22 16:39:14 by liuyusuc
[量化新手 ] 苯基和苯甲基的吸电子能力的比较。 (4/4457) 学员xHv0ye 2011-06-21 2011-06-22 16:18:36 by 奔鲨
19073157/191首页上一页155156157158159160下一页
相关版块跳转
查看