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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
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[热点] 求推荐博导 李2001 2026-01-23 刚刚
[文章故事] [已完结]求推荐期刊 (6/1120) sunzhiguo 2013-04-02 2013-04-12 12:40:06 by bobvan
[其他] [已完结][关贴]求Li2O标准摩尔生成焓 (0/585) CDSCG 2013-04-12 2013-04-12 10:39:23 by CDSCG
[NBO/AIM] [已完结]NBO与Mulliken计算得到的spin分布很接近，有没有什么深层次原因？ (4/1137) yanrding 2013-04-11 2013-04-12 08:58:29 by zhanghui2013
[Gaussian] 模拟IF3出错 (3/408) luckone2013 2013-04-10 2013-04-12 08:28:44 by yanrding
[Gaussian] 二茂铁结构的不同画法，取哪个？ (11/3765) nedved33 2012-05-31 2013-04-12 07:13:07 by yongleli
[量化图形 ] [已完结]如何用GV画出二茂铁 (2/572) 记忆微笑 2012-04-09 2013-04-11 12:10:32 by ririgay
[其他] [复制] Mississippi State University招聘博士生 (4/200) fegg7502 2013-04-10 2013-04-11 12:00:10 by fegg7502
[Gaussian] [已完结]density=transition=1的问题 (1/384) 六世之爱 2013-04-09 2013-04-11 11:39:54 by ggdh
[Gaussian] [已完结]求助：高斯计算激发态复合物和自由基对 (5/1336) abraham89 2013-04-07 2013-04-11 11:37:16 by ggdh
[Linux应 ] [已完结]linux命令问题 (4/949) 萱月琪琪 2013-04-08 2013-04-11 11:09:17 by 萱月琪琪
[Gaussian] [已完结]优化结构的log文件中出现了四个yes但最后却又出现了一个no？ (2/1105) F-22猛禽 2013-04-11 2013-04-11 09:52:20 by lingzhi901
[其他] [已完结]雅虎邮箱上传下载附件出现问题--求助 (3/1122) chunxiang 2012-12-11 2013-04-11 08:19:56 by chunxiang
[Molpro/ ] [已完结]关于frozen和inactive选取 (7/1125) xokcsgy 2013-04-07 2013-04-10 20:13:34 by beefly
[Multiwfn] [已完结]Compaq Visual Fortran 6.5编译Multiwfn出错 (1/639) chengcl018 2013-04-10 2013-04-10 17:41:43 by sobereva
[Molpro/ ] [已完结]molpro 计算求助 (1/540) yml956 2013-03-12 2013-04-10 17:14:55 by yml956
[Molpro/ ] [已完结]（新手上路）molpro 加入av6z时出现的错误，cc-pv6z时正常运行 (5/834) yml956 2012-12-07 2013-04-10 14:18:25 by yml956
[Molpro/ ] [已完结]The problem occurs in zmatrix，molepro的错误提示 (2/1181) yml956 2012-12-10 2013-04-10 14:06:29 by yml956
[Gaussian] 运算结束后，增加运算，要从头开始吗？ (1/318) 春华秋实2020 2013-04-10 2013-04-10 13:41:26 by 春华秋实2020
[Gaussian] [已完结]【求助】使用溶剂华模型TDDFT时，需要使用同样的溶剂化条件下优化后的分子结构吗？ (5/762) zky322003 2013-04-09 2013-04-10 11:37:49 by ggdh
[其他] 用AOMIX作原子对分子轨道的贡献的时候为什么会出现负值 (4/742) qd3627665 2013-04-09 2013-04-10 09:19:37 by qd3627665
[Gaussian] [已完结]计算BP-D3使用什么关键词 (1/467) 心声下载 2013-04-09 2013-04-10 01:02:13 by yongleli
[Gaussian] [已完结]HOMO与HUMO的相关信息查找 (3/773) 柳誉 2013-04-08 2013-04-09 22:16:54 by 548698276
[量化新手 ] [已完结]defect-mediated anchoring (0/646) 白发魔女 2013-04-09 2013-04-09 21:24:36 by 白发魔女
[Gaussian] [已完结]审稿人意见 (1/345) sanshi85 2013-04-08 2013-04-09 21:13:55 by ggdh
[Gaussian] [已完结]求助计算阴离子染料的电荷和多重度设置 (4/621) abraham89 2013-04-09 2013-04-09 20:44:16 by ggdh
[量化新手 ] [已完结]新手请教高斯计算问题 (0/424) 日光倾城echo 2013-04-09 2013-04-09 16:49:39 by 日光倾城echo
[量化新手 ] 【求助】关于量子化学里面的“基组” (17/2695) 66jia66 2011-01-28 2013-04-09 12:12:19 by llxbxbll
[其他] 密度泛函的数据库！？ (7/1559) 043114076 2013-04-06 2013-04-09 09:21:25 by yjcmwgk
[其他] [已完结]静电和氢键作用力！求大神指点 (7/3419) 午夜魔兰 2013-04-07 2013-04-09 03:31:47 by sobereva
[ADF/Dal ] [已完结]x-win调用adf求解 (1/424) 一抹秋红 2013-04-08 2013-04-09 00:18:05 by beefly
[其他] 丁肇中教授团队即将发现暗物质？ (评阅+1) (5/690) 紫百合LYL 2013-04-06 2013-04-08 23:01:01 by 紫百合LYL
[其他] [已完结]求助！编辑这句话是什么意思？ (6/687) xiaoguang007 2013-04-08 2013-04-08 21:15:23 by xiaoguang007
[Gaussian] [已完结]Gaussian计算成盐的羧酸类化合物的计算方法？！ (1/199) xt_llw 2013-04-08 2013-04-08 19:57:28 by stalart
[Gaussian] [已完结][关贴]紫外和荧光光谱计算，有关激发态问题 (1/451) celine蔡 2013-04-08 2013-04-08 19:56:23 by stalart
[Gaussian] [已完结]pop=(nbo,savemixed) 关键字作用 (3/1819) luojin7653 2012-12-02 2013-04-08 19:33:01 by foreverhaozi
[Gaussian] ubuntu12.04安装ifort (1/842) hellogagaga 2013-04-08 2013-04-08 18:08:25 by zhongshidaxt
[Gaussian] [已完结]gauss服务器计算出现溢出，L1110错误，求助 (4/1360) 毛毛虫_ 2013-01-14 2013-04-08 16:57:45 by 毛毛虫_
[Gaussian] [已完结]高斯不能运行 怀疑权限问题 (3/1087) hellogagaga 2013-04-08 2013-04-08 16:19:20 by hellogagaga
[Gaussian] [已完结]高斯计算金属团簇单点能，用ccsd（t)要考虑自旋污染的影响吗？ (3/810) 伟明 2013-04-07 2013-04-08 14:03:18 by 伟明
[量化新手 ] 【求助】激发态优化出错！ (4/554) polymers_110 2010-08-01 2013-04-08 12:10:39 by sjc947440689
[Gaussian] [已完结]本人想学习Linux的使用 包括服务器的维护和调试，如何下手 (8/1590) lixiaona158 2013-02-06 2013-04-08 10:14:33 by 风间的记忆
[Gaussian] [已完结]ZnI2气态的定压比热容怎么得到 (0/623) xuzemin 2013-04-08 2013-04-08 10:00:07 by xuzemin
[Gaussian] 彻底凌乱了，高斯计算出来与单晶数据差别也太大了，可以当炸弹了，我还用的高级组 (6/1293) penghcp 2013-04-07 2013-04-08 09:54:59 by xuzemin
[其他] [已完结]S原子的半径是多少？什么书籍上可以查到呢？谢谢啦！ (6/2798) xiaopangtui 2013-03-25 2013-04-07 16:19:05 by sobereva
[Gaussian] [已完结]高斯小问题 求解 (9/1312) liushuang16 2013-04-05 2013-04-07 12:54:58 by liushuang16
[其他] [已完结]求助一篇文献 (0/206) CMLY 2013-04-07 2013-04-07 11:05:01 by CMLY
[其他] [已完结]比较法测荧光量子产率的计算 (0/1284) yzzhou2011 2013-04-07 2013-04-07 08:37:59 by yzzhou2011
[Gaussian] [已完结]重叠布居电荷的划分问题 (2/774) klaus1987 2013-04-06 2013-04-06 23:32:00 by sobereva
[Turbomo ] [关贴]用turbomole计算激发态的频率的时候出现Data group $grad not found in file gradient (0/385) qxd568910294 2013-04-06 2013-04-06 22:36:27 by qxd568910294
[Gaussian] [已完结]介电常数 (0/365) lmingshu 2013-04-06 2013-04-06 22:09:30 by lmingshu
[其他] [已完结]持币求chin. j. chem. phys.投稿模板word（10金币）或latex（20金币） (0/339) 独唱团 2013-04-06 2013-04-06 21:39:05 by 独唱团
[其他] [已完结]CASSCF完全活化空间自洽场方法介绍 (0/1975) CMLY 2013-04-06 2013-04-06 21:14:06 by CMLY
[Gaussian] [已完结]高斯优化小问题 (7/750) 华丽丽19605 2013-04-04 2013-04-06 20:51:11 by 华丽丽19605
[Turbomo ] :error reading $hessian ! force ended abnormally (2/600) qd3627665 2013-04-05 2013-04-06 19:51:43 by qxd568910294
[Gaussian] [已完结]SAC-CI方法说明和输入文件设置 (2/463) CMLY 2013-04-04 2013-04-06 19:26:39 by CMLY
[个人文集] [专家] 【beefly个人文集】各种全电子相对论方法的计算结果比较 (评阅+5) (QC强帖+1)(4/865) beefly 2011-02-03 2013-04-06 18:38:37 by w68928865616
[其他] [已完结]电子容易受扰动的表征 (4/456) xxjiang 2013-04-05 2013-04-06 18:12:19 by xxjiang
[NBO/AIM] [已完结]量化计算出的价态偏低很多，正常吗？？ (9/1115) zhaoyxcas 2013-03-28 2013-04-06 09:32:44 by yongleli
[量化新手 ] [已完结]Convergence failure -- run terminated. (4/4756) chinasd.sl 2012-03-18 2013-04-06 06:36:28 by 梦话
[量化新手 ] [已完结]求教H2S2的电子亲和能和电离能 (0/344) 孤鹤 2013-04-05 2013-04-05 22:29:31 by 孤鹤
[其他] [已完结]求助单位转换1eV=?KHz (6/1897) hxq2592843 2012-01-19 2013-04-05 21:49:48 by zhangzhaozw
[Molpro/ ] [已完结]molcas的格式有什么基本要求？ (4/636) 最后的张起灵 2013-03-27 2013-04-05 21:05:15 by 最后的张起灵
[其他] [已完结]如何计算原子轨道能级？希望大家给以指导，谢谢 (3/1825) 迷茫的小飞侠 2013-04-03 2013-04-05 21:01:48 by 迷茫的小飞侠
[Gaussian] 【讨论】大家见过这样的吸收跃迁么？    ( 1 2 3 4 5 ) (45/3138) superfan 2010-11-03 2013-04-05 20:49:41 by gmy1990
[其他] [已完结][关贴]CAJ文件关联不上 (2/1300) 依然怜悯 2013-04-04 2013-04-05 19:45:39 by 依然怜悯
[其他] [已完结]求助-量化投稿问题 (4/680) ww1987 2013-04-04 2013-04-05 18:44:43 by 飞行鸟
[Gaussian] [已完结]Gaussian 做TD，跃迁态中存在反向跃迁，作何解？（已完结） (0/287) 思雨G十年 2013-04-05 2013-04-05 16:35:49 by 思雨G十年
[Gaussian] 对配合物结构的处理（不优化，取代基修饰，部分优化）    ( 1 2 ) (评阅+5) (16/1514) ZJboy 2011-07-23 2013-04-05 11:15:56 by ZJboy
[Gaussian] [已完结]存在原子转移的分子怎么添加溶剂化效应 (7/1204) shenailin 2011-05-29 2013-04-05 02:21:01 by spearous
[Gaussian] [已完结]请问什么是赝势定义？ (1/488) yangwenpeng 2013-04-04 2013-04-04 22:14:41 by stalart
[Turbomo ] 用turbomole计算激发态的频率的时候出现虚频, (16/981) qd3627665 2013-04-04 2013-04-04 20:37:17 by 失落的豇豆
[Gaussian] [已完结]电子自旋密度对自由基反应的影响 (6/1635) hongjianga 2013-04-03 2013-04-04 19:12:44 by ggdh
[Gaussian] [已完结]gaussian98 Windows安装文件 (2/582) jchenah 2013-04-01 2013-04-03 20:50:20 by jchenah
[Gaussian] [已完结]gaussian L508错误 (4/3168) 轩辕重出江湖 2013-04-02 2013-04-03 19:59:59 by 轩辕重出江湖
[Gaussian] [已完结]计算氮气最高占有轨道适用什么基组？ (1/387) cruier 2013-04-02 2013-04-03 19:18:41 by xyj880506
[Gaussian] [已完结]高斯优化--部分固定 (2/679) 凌夏V艾 2013-04-03 2013-04-03 19:04:40 by xyj880506
[Gaussian] [已完结]IRC跑不下去    ( 1 2 ) (12/1640) ZZU2011 2013-03-29 2013-04-03 11:41:59 by wan323
[Gaussian] [已完结]GaussView中固定坐标 (8/2176) honeypeng 2011-05-12 2013-04-03 08:48:14 by honeypeng
[Gaussian] [已完结]在gaussian view里面没有M06-2x泛函，该怎么办呀？ (9/4541) wangsihang 2013-01-27 2013-04-03 07:40:53 by 游子8921
[ADF/Dal ] [已完结]ADF windows 版求助 (3/1168) 左边8399 2013-01-25 2013-04-03 07:26:15 by wntc
[Gaussian] [已完结]求助，高斯03 (7/483) ztl19780124 2013-03-31 2013-04-02 22:22:29 by ztl19780124
[Gaussian] [已完结]过渡态能垒有合理的范围么？我做的两个能垒都不合理？ (6/2082) zzu7788321 2013-03-31 2013-04-02 20:02:46 by t13340033021
[Gaussian] [已完结]熵和热力学函数 (2/612) skysky112211 2013-03-30 2013-04-02 19:52:46 by skysky112211
[Gaussian] [已完结]计算单晶的荧光发射 (2/371) maizui2003 2013-04-02 2013-04-02 19:40:46 by maizui2003
[Gaussian] [已完结]如何编写PBS作业的脚本？    ( 1 2 ) (14/3922) undergoer 2011-12-12 2013-04-02 19:10:14 by youngfi
[Gaussian] 【求助】请问Gaussian在优化过程中可以固定某两个分子不动吗？ (8/1636) taliayoung 2010-09-13 2013-04-02 18:33:49 by silverlhy
[Gaussian] [已完结]紧急求助高斯扫势能曲线（同分子中不同基团之间的距离如何定义） (4/1518) zheyi-1984 2013-01-28 2013-04-02 16:17:15 by zheyi-1984
[Multiwfn] [已完结]ADCH电荷与 Hirshfeld (2/4760) yanrding 2013-04-02 2013-04-02 15:53:53 by sobereva
[其他] [已完结][关贴]非绝热跃迁 (0/581) lizhi8172 2013-04-02 2013-04-02 14:57:28 by lizhi8172
[Gaussian] [已完结]请教Gaussian中一个金属-阳离子体系的charge和spin设定的问题 (4/1756) alexwpch 2012-05-23 2013-04-02 14:39:46 by meteoric30
[Gamess/ ] [已完结]gamess 进行tddft 激发态计算，输入文件怎么编辑 (0/1088) CMLY 2013-03-28 2013-04-02 14:34:18 by CMLY
[Gaussian] [已完结]还原反应机理研究 (0/199) 兔子lizzy 2013-03-29 2013-04-02 14:31:46 by 兔子lizzy
[Gaussian] [已完结]gaussian中怎样根据离解通道分别计算势能曲线 (0/340) kent1022 2013-03-29 2013-04-02 14:31:20 by kent1022
[Gaussian] [已完结]单点能中断 (0/177) wangsihang 2013-04-01 2013-04-02 14:29:46 by wangsihang
[量化图形 ] [已完结][关贴]如何用molden建表面 (0/332) xuelian172 2013-04-01 2013-04-02 14:28:50 by xuelian172
[Multiwfn] [已完结]能否用multiwfn计算重叠布居电荷 (2/828) klaus1987 2013-04-01 2013-04-02 09:27:01 by klaus1987
[Gaussian] [已完结]怎么用高斯计算离子催化作用啊 (2/431) jarry@zyy 2013-04-01 2013-04-02 08:50:43 by jarry@zyy
[Gaussian] [已完结]BSSE校正中 片段2的变化如何改写 (8/2047) daniel009 2011-12-18 2013-04-02 08:00:33 by lingdiao
[其他] 大家头衔都变了，&#*$(@)_$(@&!^    ( 1 2 3 4 ) (38/1610) hairan 2013-04-01 2013-04-01 23:22:19 by leonard187
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