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 106923 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
1905845/191首页上一页434445464748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] 溴的反应液脱色 18232227466 2026-01-17 刚刚
[Gaussian] [已完结]高斯偶极矩计算出的规律和预期不符，怎么解决？ (9/1997) LGTstephen 2016-06-15 2016-06-17 08:44:33 by LGTstephen
[Gaussian] [已完结]量化新手~数据处理 (6/728) huihuibulaji 2016-06-15 2016-06-17 08:18:52 by huihuibulaji
[其他] [已完结]NBFIX和NBTHOLE是什么意思？ (0/528) 青青草字头 2016-06-16 2016-06-16 20:01:04 by 青青草字头
[Gaussian] [已完结]linux下gaussian如何提高软件运行时需要的内存，有大量空余的内存没有用 (9/1476) Adlai 2016-06-14 2016-06-16 15:06:57 by Adlai
[Gaussian] [已完结]求助：分析 nature of O-O bonds in these products，具体哪方面性质？怎样算？急急 (5/838) 15064003012 2016-06-14 2016-06-16 14:56:20 by NSC2010
[Gaussian] 使用高斯计算溶剂化自由能时遇到的问题    ( 1 2 ) (10/1556) 携手飞翔 2016-06-13 2016-06-16 10:39:11 by 携手飞翔
[Gaussian] [已完结]请问如何在Gaussian中计算次氯酸根的PKa值，在线等，急！ (2/546) 晨风和尘封 2016-06-14 2016-06-15 13:56:13 by 晨风和尘封
[Gaussian] [已完结]求解答：2px/3px系数 (2/500) xzh410512206 2016-06-15 2016-06-15 13:50:44 by xzh410512206
[Molpro/ ] [已完结]请教计算分子的跃迁电四极矩和跃迁磁偶极矩的问题 (7/3448) wanmingjie 2016-06-08 2016-06-15 13:24:39 by bzzwx70
[量化新手 ] Basis set (chemistry)    ( 1 2 ) (77/3555) mhyuan 2011-05-31 2016-06-14 13:43:48 by tswangan
[Gaussian] [已完结]求助回答审稿人意见    ( 1 2 ) (10/1061) kent1022 2014-03-10 2016-06-14 10:35:39 by pppang2006
[Gaussian] [已完结]溶剂化效应与过渡态的问题 (3/1347) luojin7653 2012-07-13 2016-06-14 06:02:36 by 疯狂Teddy
[Gaussian] [已完结][关贴]阿伦尼乌斯公式中的活化能和指前因子 (0/2867) llongtan 2016-06-13 2016-06-13 13:42:02 by llongtan
[NBO/AIM] [已完结]用dmol优化，有4个虚频。这意味着什么？是优化结构不稳定吗？能否直接发文章用？    ( 1 2 ) (10/1295) dourongrong 2016-06-08 2016-06-13 12:47:35 by dourongrong
[其他] [已完结]DL-POLY在linux的安装 (1/405) 三石草祭 2016-06-13 2016-06-13 10:56:57 by 三石草祭
[Gaussian] [已完结]Kohn Sham (KS) orbitals (9/1090) yxdmjl 2016-04-30 2016-06-13 10:27:07 by yxdmjl
[量化新手 ] [已完结]经典氢键 弱氢键 (0/262) 6309155 2016-06-13 2016-06-13 10:07:46 by 6309155
[Gaussian] [关贴]Gaussian基础入门资料及软件下载    ( 1 2 3 ) (104/9159) lankadesufei 2015-07-04 2016-06-12 17:06:27 by bmwanm12
[Gaussian] [已完结][关贴]求助多个单电子的算法 (0/255) zhaoyxcas 2016-06-12 2016-06-12 11:30:17 by zhaoyxcas
[Gaussian] [已完结]电偶极矩、HOMO与LUMO能量计算 (2/1193) kent1022 2012-08-09 2016-06-11 12:12:17 by chm_liyx
[Gaussian] [已完结]请教高斯计算偶极矩log文件和fchk文件结果不一致问题 (0/1166) chm_liyx 2016-06-11 2016-06-11 10:24:35 by chm_liyx
[Gaussian] [已完结]Cubegen job计算失败，找不到原因，求高手解答 (6/2404) xilicui 2015-06-07 2016-06-10 18:19:29 by cf_success
[量化图形 ] [已完结]求助material studio中的DMol3如何计算平衡常数 (0/1058) dlrobin 2016-06-10 2016-06-10 00:21:05 by dlrobin
[Gaussian] [已完结][关贴]fchk=all 的语法问题 (0/520) tritiger 2016-06-09 2016-06-09 16:32:33 by tritiger
[其他] 端午节快乐 (20/716) 晨风和尘封 2016-06-09 2016-06-09 12:47:50 by 纤纤linda
[量化新手 ] [已完结][关贴]能否帮忙查一下这四个分子的晶体结构？给一下cif文件，谢谢    ( 1 2 ) (12/1279) 小范范1989 2016-06-05 2016-06-08 08:32:57 by shenyue1992
[Gaussian] [已完结]如何利用Gaussian计算两个自由基中间体的能量高低，以说明两者的稳定性的大小？ (3/845) 1056336909 2016-06-07 2016-06-07 11:20:29 by 1056336909
[Gaussian] [已完结]高斯上如何得到键长数据，以及原子凈电荷分布    ( 1 2 ) (10/3918) guodianzhu 2016-06-03 2016-06-07 08:38:09 by 不取俗名
[Gaussian] [已完结]200个原子体系计算弱相互作用    ( 1 2 ) (17/1681) Fimder_4 2015-10-24 2016-06-07 06:06:28 by virtualzx
[个人文集] AIM键临界点处电子密度拉普拉斯值符号判断相互作用类型失败原因的图形分析 (24/5190) sobereva 2012-09-02 2016-06-06 16:56:35 by 付佳1314
[Gaussian] [已完结]AgNO3优化 (8/905) 水合二氧化硅 2016-06-03 2016-06-06 10:32:39 by CVN16
[Gaussian] [已完结]TD-DFT计算CD光谱问题    ( 1 2 ) (12/3602) zhuangshl 2011-05-10 2016-06-05 21:29:31 by ghlsx
[Gaussian] [已完结]如何修改gaussview原子的原色 (2/2244) guodianzhu 2016-06-03 2016-06-05 09:59:36 by guodianzhu
[Gaussian] [已完结]请问有朋友用过TD-DFT计算一个手性化合物的R或S构型的ECD谱吗？ (6/1494) moonboat 2011-08-26 2016-06-04 21:31:55 by ghlsx
[Gaussian] [已完结]我用B3LYP优化了构象，再采用大基组计算了ECD图谱。现在想改用b3pw97算法计算ecd (8/1059) xwnail2003 2014-07-01 2016-06-04 21:28:38 by ghlsx
[其他] Szabo现代量子化学附录代码 (3/483) smutao 2015-10-03 2016-06-04 11:29:14 by akaishuichi6
[Gamess/ ] General Introduction of GAMESS Output File (21/1626) fwang2011 2011-09-17 2016-06-04 10:05:46 by akaishuichi6
[其他] FUNDAMENTAL WORLD OF QUANTUM CHEMISTRY    ( 1 2 ) (53/2761) hakuna 2014-10-01 2016-06-04 09:56:12 by akaishuichi6
[其他] 写给化学家们的相对论方法 (11/709) hakuna 2014-09-09 2016-06-04 09:19:01 by akaishuichi6
[其他] Becke写的DFT50年的回顾 (31/1560) 平敦盛Chem 2014-10-22 2016-06-04 08:55:26 by akaishuichi6
[Gaussian] Introduction to Gaussian (17/925) zhaoyichem 2011-12-31 2016-06-04 08:18:06 by akaishuichi6
[Gaussian] [已完结]Linux系统下安装Gaussian需要序列号吗？ (2/778) pgohi 2016-05-31 2016-06-04 07:57:04 by xwnail2003
[量化新手 ] [已完结]origin7.5做这种对比图的详细步骤，特别着急，谢谢各位大神！辛苦辛苦，着急着急 (3/823) 菜鸟都不算 2016-06-01 2016-06-03 22:35:06 by lastzealot
[Gaussian] [已完结]高斯计算水溶液小分子反应能 (0/331) chemstx 2016-06-03 2016-06-03 17:57:59 by chemstx
[其他] 量化先驱 (28/1182) hakuna 2014-10-01 2016-06-03 15:42:29 by akaishuichi6
[文章故事] 当代化学随笔 (1/474) hakuna 2014-08-31 2016-06-03 15:35:37 by akaishuichi6
[个人文集] 用Multiwfn、Gaussview、Molekel、VMD观看龙虾、盆景、骨盆、大脑 (16/6147) sobereva 2012-02-23 2016-06-02 22:00:31 by ghlsx
[量化图形 ] [已完结]高斯频率计算得到的红外、振动圆二色和拉曼光谱纵坐标的含义各是什么？ (7/3077) 挚爱紫金 2016-03-01 2016-06-02 21:39:05 by ghlsx
[其他] polyrate计算速率常数出现如下错误，希望高手帮忙，谢谢！！ (1/632) shaserena 2015-03-23 2016-06-02 12:56:02 by fang0411
[其他] 听说发现了宇宙中第五种基本作用力了？是金木水火土吧 (3/817) zhhqian 2016-05-30 2016-06-01 14:32:49 by yanborges
[Gaussian] [已完结]急急急！在线等，激发态优化L914报错怎么破 (0/576) qingjing99 2016-06-01 2016-06-01 11:55:50 by qingjing99
[HyperCh ] [已完结][关贴]问题一：入坑hyperchem，聚乙二醇怎么画？ (5/1309) 笑靥千秋 2016-05-17 2016-06-01 08:29:48 by 不取俗名
[量化新手 ] 跑MM程序的咨询    ( 1 2 ) (55/1420) 小范范1989 2016-05-30 2016-05-31 21:18:57 by weizheng007
[ADF/Dal ] [已完结]计算电荷传输积分时没有报错，但out文件里没有电荷传输积分的计算结果 (0/509) 孟广昊 2016-05-31 2016-05-31 17:40:40 by 孟广昊
[Gaussian] [已完结]QST2 (4/2312) 夏之风12 2016-05-13 2016-05-31 12:07:08 by G03W
[量化新手 ] [已完结]求助 如何编写Dalton输入文件 (0/282) zhaojy008 2016-05-30 2016-05-30 23:07:28 by zhaojy008
[Gaussian] [已完结]高斯优化一氧化氮三聚物    ( 1 2 ) (11/1503) Barcelonalyy 2016-05-28 2016-05-30 17:39:15 by tawfischer
[其他] [已完结]为什么苯的吸收光谱上的pi->pi*跃迁峰与HOMO-LUMO能隙不一致？ (0/2283) 孝感刘 2016-05-30 2016-05-30 17:23:12 by 孝感刘
[Gaussian] 几何优化 (5/496) Chem-香帅 2016-05-26 2016-05-30 11:20:13 by G03W
[其他] An experimental chemist's guide to abinitio chemistry (38/1496) hakuna 2013-05-12 2016-05-30 10:18:03 by happyfishs
[Gaussian] 求量子化学培训班 (5/810) benniu2004 2016-05-24 2016-05-30 09:10:05 by benniu2004
[其他] Accurate condensed-phase quantum chemistry (9/1133) hakuna 2014-10-01 2016-05-30 07:34:12 by happyfishs
[其他] Vibronic Interactions and the Jahn-Teller Effect (15/930) hakuna 2015-02-10 2016-05-30 07:31:08 by happyfishs
[Gaussian] [已完结][关贴]单点能计算 (0/820) lastzealot 2016-05-29 2016-05-29 22:48:02 by lastzealot
[量化新手 ] [已完结]求问个能量差值名称 (1/319) gauss98 2016-05-26 2016-05-29 21:51:28 by 不取俗名
[Gaussian] [已完结]文献求助 (1/255) zch2016 2016-05-29 2016-05-29 17:15:01 by 不取俗名
[Gaussian] [已完结]the LR-PCM approach是什么方法 (0/238) zch2016 2016-05-29 2016-05-29 16:43:07 by zch2016
[其他] [已完结]mulliken (0/256) tn1211030106 2016-05-28 2016-05-28 21:56:05 by tn1211030106
[Multiwfn] [已完结][关贴]使用multiwfn时总是自动闪退是怎么回事？ (1/1687) 刘雨辰1003 2016-05-28 2016-05-28 08:44:20 by lastzealot
[Multiwfn] [关贴]使用multiwfn时总是自动闪退是怎么回事？ (18/3195) 刘雨辰1003 2016-05-27 2016-05-28 07:12:11 by 假大空
[Gaussian] [已完结]高斯计算    ( 1 2 3 4 ) (39/1564) Hera-why 2016-05-22 2016-05-27 14:08:27 by 小男孩-
[Gaussian] [已完结][关贴]高斯新手求教，segmentation violation错误 (1/4736) 霍家小公举 2016-05-25 2016-05-26 18:11:00 by 霍家小公举
[量化新手 ] [已完结]如何用ms表征是否形成配合物？ (1/795) 竹清松瘦 2016-05-25 2016-05-26 12:35:46 by G03W
[Gaussian] [已完结]guassian03算着算着就出错了，不晓得怎么回事，请大神来看看 (5/1093) Otar1990 2015-05-19 2016-05-26 05:23:28 by wan323
[量化新手 ] [已完结]线性分子pi轨道一定是双重简并的么？ (5/1464) luqing6879 2016-05-24 2016-05-25 10:23:36 by virtualzx
[其他] [已完结]Applications of Microsoft Excel in Analytical Chemistry (0/331) ?垊P傑 2016-05-24 2016-05-24 23:01:00 by ?垊P傑
[Gaussian] 对于在晶体库没有晶胞结构的物质如何进行计算？ (2/505) namiwenti 2016-05-24 2016-05-24 22:45:33 by namiwenti
[Gaussian] [已完结]求Gauss软件支持Win7 64位的 谢谢 (0/748) wdb125 2016-05-24 2016-05-24 16:34:53 by wdb125
[Gaussian] [已完结]急求CCSD全拼----求CCSD全拼-----求CCSD全拼-----求CCSD全拼 (4/625) 洛神大炳 2016-05-21 2016-05-24 16:10:31 by lotte123
[Gaussian] [已完结]高斯计算    ( 1 2 ) (19/1360) Barcelonalyy 2016-05-21 2016-05-23 13:57:45 by Hera-why
[Turbomo ] 【求助】谁有turbomole的中文手册    ( 1 2 ) (10/2449) rdw00 2010-06-11 2016-05-23 13:30:12 by liuhuanjq
[Gaussian] 高斯频率分析关于热力学的几个问题 (2/2226) 左里 2014-12-11 2016-05-23 12:28:11 by 木儒
[Gaussian] [已完结]有机自由基自旋密度分布及超精细分裂常数（a值）的计算 (0/1255) alanyi1002 2016-05-23 2016-05-23 10:34:04 by alanyi1002
[量化图形 ] [已完结]怎样给部分原子进行标号 (7/1179) 6309155 2016-05-16 2016-05-23 06:44:03 by virtualzx
[Gaussian] [已完结]scrf=(cpcm,solvent=water)不加read (6/3570) guodianzhu 2016-05-21 2016-05-22 23:38:44 by 三石草祭
[Gaussian] [已完结][关贴]关于频率校正有三个因子，请问如何应用 (3/328) lastzealot 2016-05-13 2016-05-22 18:09:46 by lastzealot
[ChemOff ] [已完结]chemrate 不显示计算结果 (1/1076) shaserena 2014-10-20 2016-05-22 13:07:44 by xml-a77
[Gaussian] [已完结][关贴][Cl---H---F]-优化    ( 1 2 ) (11/1036) lzuwb 2016-05-14 2016-05-22 11:13:49 by zhou2009
[Gaussian] 求助，有没有好心的虫友 (25/1490) 爱人者人爱之 2016-05-01 2016-05-22 10:40:01 by ppl罗佩佩
[Gaussian] [已完结]linux系统，高斯计算，如何配置环境变量 (0/795) chzhbin 2016-05-22 2016-05-22 09:40:15 by chzhbin
[Gaussian] [已完结]高斯计算 (0/313) Barcelonalyy 2016-05-21 2016-05-21 21:12:06 by Barcelonalyy
[Gaussian] [已完结]计算分子间质子转移的基态时，出现了问题 (2/559) qinxiaozhuan 2016-05-16 2016-05-21 18:29:33 by xytk04
[量化图形 ] [已完结]HOMO-LUMO 图形具体含义 (9/5584) 6309155 2016-05-17 2016-05-21 11:55:20 by zhou2009
[Turbomo ] [已完结]请问turbomole如何自定义基组？ (1/1005) mutong1 2016-04-01 2016-05-21 00:25:39 by zq84229
[其他] [已完结][关贴]late transition state是什么意思 (2/651) zhongyonga 2016-05-20 2016-05-20 23:46:05 by hakuna
[Gaussian] [已完结]S0和S1态的轨道能不变 (6/1121) qingjing99 2016-05-19 2016-05-20 15:13:01 by 小范范1989
[Gaussian] 【讨论】密度泛函方法对基态臭氧分子的几何优化，非限制性U和限制性R为什么会有区别？ (2/632) 奔鲨 2010-11-01 2016-05-20 13:47:42 by zjf1
[Gaussian] [已完结]求助有没有方法计算Pb2+的电离能或者哪里能查到实测值 (1/437) proton8 2016-05-19 2016-05-19 21:24:05 by proton8
[Gaussian] [已完结]关于垂直电离能和绝热电离能求解 (1/2048) 奈落丢丢 2016-05-19 2016-05-19 16:44:46 by 奈落丢丢
1905845/191首页上一页434445464748下一页
相关版块跳转
查看