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[热点] 请问2026国家基金面上项目会启动申2停1吗 锦衣卫寒战 2025-12-05 刚刚
[Gaussian] 速率常数公式 计算公式出处    ( 1 2 3 4 ) (150/6168) maowenxue 2011-11-26 2018-03-19 15:40:53 by giantman
[量化新手 ] Theoretical and Computational Chemistry (47/2708) feynman1965 2012-08-25 2018-03-16 10:39:21 by 汪佩
[其他] B.O.Roos：MRCI的基本原理 (33/1399) yjcmwgk 2014-01-08 2018-03-09 12:40:06 by 轻轻红过
[Gaussian] TD-TDFT与CIS计算激发态与激发态跃迁偶极    ( 1 2 ) (80/4872) 思雨G十年 2012-08-10 2018-01-30 19:23:22 by 1234zou
[Gaussian] Exploring Chemistry with Electronic Structure Methods (7/1545) xujc1983 2015-04-20 2018-01-19 06:49:27 by 李俊霞ai于杰
[Gaussian] 【资源】分享资源 gaussian view的使用    ( 1 2 3 4 5 6 .. 7 ) (315/12706) vipxj 2011-04-13 2018-01-11 08:00:47 by xdd198537
[Gaussian] 在进行高斯计算时如何消去虚频（转载） (18/7631) cjl1761 2012-02-23 2018-01-07 10:45:52 by yex102350419
[文章故事] 给向我一样的菜鸟一点信心！ (14/3101) sunhaitao 2011-11-09 2018-01-04 22:03:43 by 大懒猫王浩
[量化图形 ] [专家] 用Asymptote产生3D PDF格式的分子结构图 (9/6876) beefly 2015-01-24 2018-01-03 07:37:29 by fighting文
[ADF/Dal ] 【分享】ADF初学者常碰到的FAQ分享给大家 (36/4134) sculhf 2010-04-10 2017-12-07 16:38:24 by yangyang616
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 16-18 (23/980) yjcmwgk 2014-05-16 2017-12-07 11:00:19 by caige123
[其他] 科顿:群论在化学中的应用    ( 1 2 3 4 5 6 .. 7 ) (325/9988) yjcmwgk 2014-01-08 2017-12-06 07:32:55 by haoyun123
[文章故事] 理论计算还是好发JACS的，关键得有大牛坐镇！    ( 1 2 ) (82/5822) 学员f8qsBw 2012-05-01 2017-11-28 11:09:34 by aa5607498
[其他] 《物理化学》 邓景发 (48/3758) wannengk 2011-10-29 2017-11-27 08:29:38 by qingjunp
[个人文集] 谈谈能量的基组外推 (24/4384) sobereva 2012-12-30 2017-11-18 13:53:47 by Sun_Yilee
[Gaussian] 个人收藏的gaussian使用方法和指南，适合初学者    ( 1 2 3 4 ) (195/9929) 小白如水 2011-05-23 2017-11-11 13:47:27 by huang0001300
[Molpro/ ] [专家] 在COLUMBUS中调用MOLCAS算积分 (10/1995) beefly 2016-06-16 2017-11-07 15:01:54 by lerel12345
[个人文集] 《从H2理解量子化学》第三版发布(更新DFT部分) (30/7282) coolrainbow 2012-07-09 2017-11-03 10:14:39 by xmujiali
[Gaussian] Gaussian.03W-for.VC    ( 1 2 3 4 5 ) (200/10063) samaul 2013-03-22 2017-10-31 08:04:29 by Mularsdy
[Multiwfn] 幻灯片：Predicting reactive sites （反应位点的预测）    ( 1 2 3 ) (109/4241) sobereva 2014-05-09 2017-10-17 13:46:01 by weizheng007
[量化新手 ] 北师大2010年暑期量化班讲义    ( 1 2 3 ) (114/3730) 平敦盛Chem 2014-10-20 2017-10-02 14:06:51 by taxoly
[Gaussian] Gaussian 09 help and IOP (英文版)    ( 1 2 3 ) (108/5242) sandf 2011-07-12 2017-09-07 20:18:06 by stoult
[量化图形 ] [专家] 【分享】最新版本Chemcraft（1.6 build 304），可以画NBO轨道 (22/5500) beefly 2009-08-26 2017-09-05 07:42:24 by 爱国者导弹
[ChemOff ] 【分享】Chemoffice 2010出来了 (16/5976) phenols 2009-07-27 2017-08-10 15:25:57 by zm_tbw
[其他] 量子化学_赖文_5th_En (OCR)取词+封面+书签    ( 1 2 ) (71/3308) 404283110 2014-05-27 2017-08-08 12:31:23 by planck1229
[个人文集] [专家] 用数值方法计算偶极矩 (6/2552) beefly 2011-06-26 2017-08-03 13:53:10 by beefly
[个人文集] 精华I:  【neweroica个人文集】分子点群识别与对称化原理    ( 1 2 3 ) (101/6221) neweroica 2009-12-20 2017-07-02 13:53:26 by QJiang
[Gaussian] centOS7（64位）系统gaussian09E01安装过程（测试了若干次可用，过程详细，新手可用） (4/3131) zhengaj 2016-12-21 2017-06-21 11:27:53 by 端木睿
[量化新手 ] 高斯新手必备 (11/848) dai_shen844 2014-08-16 2017-05-12 14:08:04 by stoult
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 04-06 (24/1382) yjcmwgk 2014-05-16 2017-05-07 19:32:34 by luckyyjjun
[其他] 又缺金币了，再卖点书：Encyclopedia of Chemical Physics and Physical Chemistry (19/1066) yjcmwgk 2014-05-19 2017-05-07 19:23:30 by luckyyjjun
[其他] 又缺金币了，再卖点书：Science发的一期专刊，理论化学的挑战    ( 1 2 ) (66/2299) yjcmwgk 2014-05-23 2017-05-07 19:05:51 by luckyyjjun
[其他] 台大的量子化学课，提供有影音文件 (6/1207) cavediger 2017-03-23 2017-04-26 17:12:07 by 左小挚
[Multiwfn] 分子间轨道重叠的图形显示和计算 (19/5429) sobereva 2012-10-01 2017-04-18 18:14:03 by nefuscf
[其他] quantum biochemistry (12/627) hakuna 2014-10-13 2017-04-07 12:44:39 by 寒冰fire
[其他] Molecular Orbital Calculations Using Chemical Graph Theory---这个玩儿 好了也不错    ( 1 2 ) (67/2195) hakuna 2014-09-27 2017-04-01 10:35:28 by mbox128
[ADF/Dal ] 【资源】ADF FAQ永久下载 (15/3213) sculhf 2011-03-28 2017-03-21 15:39:06 by liuchun521
[Gaussian] 结构搜寻的小程序与大家分享[V0.4]    ( 1 2 ) (69/3832) emc2 2011-11-08 2017-03-14 05:53:20 by lisu555
[其他] 量子限域下原子、分子的电子结构 (42/1591) hakuna 2014-11-12 2017-03-01 07:43:27 by xmzhang86
[其他] 电子能带结构及其应用 (20/1060) hakuna 2014-11-12 2017-02-23 16:25:57 by liu0723
[个人文集] Yang RT教授的著作 (19/1077) Hit_Power 2016-05-09 2017-02-12 13:26:32 by wangwenju
[文章故事] THEORY AND APPLICATIONS IN COMPUTATIONAL CHEMISTRY THE FIRST DECADE ...    ( 1 2 ) (52/2589) hakuna 2014-02-05 2017-01-29 06:46:06 by patrdrwc
[量化新手 ] 精华I:  【资源】几本外文量子化学著作    ( 1 2 3 ) (145/9765) 闻筝雪舞 2010-01-03 2017-01-21 21:22:08 by chkzh
[其他] Atomic orbital basis sets    ( 1 2 ) (52/2910) lihb734 2012-10-26 2017-01-12 12:24:28 by NOlll
[个人文集] 【sobereva个人文集】电子定域性的图形分析    ( 1 2 ) (56/18725) sobereva 2010-06-13 2017-01-03 03:15:16 by 极乐禅宗
[Gamess/ ] 精华I:  【原创】linux 下 icc+MKL 方案编译安装 gamess    ( 1 2 ) (62/4892) xioooli 2010-01-20 2016-12-25 17:23:08 by 朙天儿
[Gaussian] Roos CASSCF 量子计算 (35/2917) 左手疗伤 2012-06-07 2016-12-23 18:48:01 by 能见度低
[其他] [专家] 高大上的一本书：《中国学科发展战略·理论与计算化学》 (15/7851) beefly 2016-07-17 2016-12-20 09:59:13 by 朙天儿
[其他] 第一章+量子力学初步.ppt (13/1580) yyc80494980 2014-06-14 2016-12-13 14:36:38 by barnett0632
[Gaussian] 【资源】把Gaussian09使用手册扫描版djvu格式转换成pdf喽! (14/1810) wchen 2011-02-12 2016-12-07 13:04:39 by xsw1DQK4Z367
[SAPT/AO ] 【分享】电子布居分析的程序AOMix (12/2061) loovfnd 2009-08-31 2016-12-03 15:47:57 by dabixiong
[Linux应 ] linux初级指南    ( 1 2 ) (97/4136) yxk8712 2011-05-06 2016-11-22 06:23:13 by qianbh
[其他] 又缺金币了，再卖点书：J Comput Chem发的一期关于化学键的专刊    ( 1 2 ) (57/2170) yjcmwgk 2014-05-17 2016-11-10 05:51:40 by wangwenju
[其他] 大体系计算方法    ( 1 2 ) (72/2932) hakuna 2015-05-08 2016-11-01 15:36:20 by zhoumin820
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 07-09 (27/1135) yjcmwgk 2014-05-16 2016-10-29 03:05:41 by xmc141118
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 25&26 (28/1308) yjcmwgk 2014-05-19 2016-10-29 02:45:46 by xmc141118
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 22-24 (27/1124) yjcmwgk 2014-05-19 2016-10-29 02:43:56 by xmc141118
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 19-21 (25/1049) yjcmwgk 2014-05-17 2016-10-29 02:42:11 by xmc141118
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 13-15 (24/1012) yjcmwgk 2014-05-16 2016-10-29 02:39:05 by xmc141118
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volumes 10-12 (25/1191) yjcmwgk 2014-05-16 2016-10-29 02:35:50 by xmc141118
[其他] 又缺金币了，再卖点书：Reviews in Computational Chemistry, Volume 01-03 (41/2249) yjcmwgk 2014-05-15 2016-10-29 02:32:27 by xmc141118
[Linux应 ] 用fortran写的gaussian扩展小程序，分享给大家。 (22/2700) sk时空 2015-01-04 2016-09-28 13:17:58 by weizheng007
[量化新手 ] 【原创】Linux（centos5.0）安装gaussian03 (6/2534) viger87 2010-04-17 2016-09-23 18:06:27 by yanfengzhou
[其他] Relativistic electronic structure theory Applications (12/640) hakuna 2014-02-09 2016-09-05 21:14:33 by influenza
[Multiwfn] Multiwfn支持的弱相互作用的分析方法概览 (10/8681) sobereva 2014-08-28 2016-08-24 17:48:07 by 9696996
[其他] Relativistic electronic structure theory Fundamentals (10/621) hakuna 2014-02-09 2016-08-22 11:58:51 by wangwenju
[其他] Statistical Complexity Applications in Electronic Structure (12/658) hakuna 2014-11-02 2016-08-18 13:44:15 by 1234zou
[个人文集] [专家] 【beefly个人文集】在Windows下安装和运行molpro (18/4248) beefly 2010-05-10 2016-08-14 14:27:34 by hee_csu
[NBO/AIM] mac版nbo 6 (5/1707) qchem 2016-07-29 2016-08-02 15:53:46 by tcclab
[NBO/AIM] 关于NBO的几篇文献和一个PPT (38/2316) youyno 2014-04-18 2016-08-01 15:28:59 by 学海有涯哈哈
[其他] 量子化学中成键问题的书籍——Models for Bonding in Chemistry    ( 1 2 ) (72/2654) anmin0127 2013-07-20 2016-08-01 14:40:58 by 学海有涯哈哈
[Gaussian] 重走长征路，Pople基组从建立到完善的14年历程    ( 1 2 ) (50/3908) yjcmwgk 2012-10-10 2016-07-28 19:33:03 by akaishuichi6
[Gaussian] 如何用GV构建分子 (36/2099) yangwenpeng 2012-08-29 2016-07-23 13:48:30 by tjfwg
[NBO/AIM] NBO 5.9 用户手册 （英文原版扫描识别） (10/2817) chemvasp 2011-07-18 2016-07-21 06:17:30 by weizheng007
[文章故事] “文章故事”开版第一篇：基于TDDFT设计有机分子，以期实现太阳能的全谱吸收 (26/6933) yjcmwgk 2011-11-03 2016-07-21 05:22:46 by chenjl_4
[Gaussian] Exploring Chemistry with Electronic Structure Methos中文，分章节 (20/1687) yishengheqiu 2014-02-28 2016-07-05 08:15:33 by cymcymcym
[其他] 推荐德国人做的量子化学理论的两篇讲稿    ( 1 2 3 4 ) (180/7463) duotojh 2011-06-06 2016-06-30 09:42:01 by hhczxq
[其他] Molecular Quantum Dynamics (19/906) 碧水山庄 2016-06-09 2016-06-21 18:12:18 by billelion1
[量化新手 ] Basis set (chemistry)    ( 1 2 ) (77/3417) mhyuan 2011-05-31 2016-06-14 13:43:48 by tswangan
[Gaussian] [关贴]Gaussian基础入门资料及软件下载    ( 1 2 3 ) (104/9017) lankadesufei 2015-07-04 2016-06-12 17:06:27 by bmwanm12
[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 (24/4943) sobereva 2012-09-02 2016-06-06 16:56:35 by 付佳1314
[其他] Szabo现代量子化学附录代码 (3/474) smutao 2015-10-03 2016-06-04 11:29:14 by akaishuichi6
[Gamess/ ] General Introduction of GAMESS Output File (21/1597) fwang2011 2011-09-17 2016-06-04 10:05:46 by akaishuichi6
[其他] FUNDAMENTAL WORLD OF QUANTUM CHEMISTRY    ( 1 2 ) (53/2681) 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 (11/681) hakuna 2014-09-09 2016-06-04 09:19:01 by akaishuichi6
[其他] Becke写的DFT50年的回顾 (31/1471) 平敦盛Chem 2014-10-22 2016-06-04 08:55:26 by akaishuichi6
[Gaussian] Introduction to Gaussian (17/909) zhaoyichem 2011-12-31 2016-06-04 08:18:06 by akaishuichi6
[其他] 量化先驱 (28/1149) hakuna 2014-10-01 2016-06-03 15:42:29 by akaishuichi6
[文章故事] 当代化学随笔 (1/463) 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 (16/5929) sobereva 2012-02-23 2016-06-02 22:00:31 by ghlsx
[其他] An experimental chemist's guide to abinitio chemistry (38/1459) hakuna 2013-05-12 2016-05-30 10:18:03 by happyfishs
[其他] Accurate condensed-phase quantum chemistry (9/1111) hakuna 2014-10-01 2016-05-30 07:34:12 by happyfishs
[其他] Vibronic Interactions and the Jahn-Teller Effect (15/899) hakuna 2015-02-10 2016-05-30 07:31:08 by happyfishs
[Gaussian] 翻译的不错的g09 manual (42/2280) 陈闹钟 2013-11-13 2016-04-25 08:21:01 by WATERpml
[文章故事] 最新一篇Nature 文章，但Geim一句话伤了大家的心阿！ (5/1059) 学员f8qsBw 2015-03-27 2016-04-25 06:59:09 by qinjy
[Gamess/ ] [专家] 计算内坐标（键长、键角、二面角）绝热力常数和绝热频率的程序 (1/1237) beefly 2012-10-06 2016-04-12 06:23:07 by 498746012
[其他] linux下载网址及安装视频 (32/1510) woxiangfei 2012-03-29 2016-04-01 11:35:40 by chemistry2006
[其他] 量化试题及其答案 (30/1615) winydy2012 2012-02-20 2016-03-28 07:28:11 by scunus
[其他] 【网络资源】量子化学测试集 (14/957) smutao 2014-07-22 2016-03-23 17:20:47 by ypghnust61
[Multiwfn] 使用AdNDP方法以及ELF/LOL、多中心键级研究多中心键 (14/7150) sobereva 2012-05-08 2016-03-23 06:45:01 by fengp
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