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[热点] 拟解决的关键科学问题还要不要写 xps5000 2026-01-21 刚刚
[Gaussian] [已完结]求教一个双自由基的自旋多重度问题，谢谢 (1/2004) xyang168 2014-04-08 2014-04-09 10:55:47 by xyang168
[Gaussian] [已完结]高斯中相关性质的计算？ (4/1143) liuyu1989 2014-04-09 2014-04-09 10:23:57 by liuyu1989
[量化新手 ] 量子化学计算里面的经验算法和半经验算法怎么讲？有什么区别？ (0/905) hanpeng972 2014-04-09 2014-04-09 10:08:38 by hanpeng972
[Gaussian] [已完结]有关键能计算的几个问题 (9/1483) 小罗008 2014-04-07 2014-04-09 08:46:30 by 小罗008
[Gaussian] [已完结]gaussian 计算CD谱求助 (5/1473) 丛中笑 2012-06-06 2014-04-08 20:34:01 by gsyunbb
[量化新手 ] 【转载】自旋多重度的定义及常用软件设置方法 (7/6366) fegg7502 2010-01-21 2014-04-08 19:49:36 by brafid
[Gaussian] [已完结]如何正确输入计算的循环次数 (1/401) 小罗008 2014-04-08 2014-04-08 19:38:07 by 黄金比例
[Gaussian] [已完结]求高斯09自带例子 (1/1885) 2008从容 2013-05-29 2014-04-08 18:02:20 by liuxinhitny
[其他] [已完结]本想想跑一个500+原子的体系，求推荐一款靠谱的软件    ( 1 2 ) (15/1408) conperint 2014-04-06 2014-04-08 17:57:15 by conperint
[Gaussian] gaussian的轨道系数问题 (0/1250) cavediger 2014-04-08 2014-04-08 17:16:20 by cavediger
[Gaussian] [已完结]gaussian09在centos5.5安装下求指导    ( 1 2 ) (13/2392) joly19901105 2014-04-03 2014-04-08 15:13:34 by huaiji
[Gaussian] [已完结]freq出错，什么原因？ (3/633) xiemeng101 2014-04-03 2014-04-08 08:12:56 by xiemeng101
[Gaussian] [已完结]NF3的内坐标表示 (5/947) candy雅雅04 2014-04-07 2014-04-08 01:48:55 by youyno
[Gamess/ ] [已完结]Gamess的DFT方法中的B3LYP有周期性这个概念吗 (2/766) jiangge122 2014-04-07 2014-04-07 21:57:59 by wangjiang12
[Multiwfn] [已完结]有关Multiwfn视图方面我遇到的问题 (9/1600) shuangliwang 2014-04-03 2014-04-07 21:30:47 by shuangliwang
[Gaussian] 计算灌水的期刊有哪些 (1/612) 科比无敌 2014-04-07 2014-04-07 20:58:55 by sobereva
[Gaussian] [已完结]高斯赝势 (2/1117) zhongzhan11 2014-04-07 2014-04-07 14:44:19 by 枪下游魂
[Gaussian] [已完结]如何得到原子中某个轨道对分子总磁矩的贡献？    ( 1 2 ) (12/2902) 科学岛 2013-12-24 2014-04-07 13:05:33 by yeeyeenz
[Gaussian] [已完结]如何用TDDFT计算某一个激发态的跃迁偶极矩 (0/401) jianluo90 2014-04-07 2014-04-07 10:57:50 by jianluo90
[其他] [已完结]请大家帮忙翻译一个小的词 (1/365) baomamotuo 2014-04-03 2014-04-07 09:57:47 by flyonsea
[量化新手 ] 什么是饱和吸收？什么是反饱和吸收？ (0/2822) 小范范1989 2014-04-07 2014-04-07 08:01:48 by 小范范1989
[Gamess/ ] [已完结]Gamess如何使用类似Gaussian中Density=current关键词的功能 (0/1078) ccxcyh 2014-04-06 2014-04-06 22:40:10 by ccxcyh
[Gaussian] [已完结]Gaussian 03    ( 1 2 ) (13/1744) dongrui2004 2011-07-20 2014-04-06 09:45:02 by yuanchunma
[Multiwfn] 均匀电子气动能密度与当前实际体系动能密度的对比 (1/878) zhuyunfy 2014-04-05 2014-04-05 23:59:48 by sobereva
[Gaussian] [已完结]输出文件结尾明明有 normal termination，可是查看结果虚频为1 (6/957) SMILELING 2014-04-05 2014-04-05 20:53:28 by SMILELING
[Multiwfn] Journal of Computational Chemistry 2012, 33, 580–592文中公式(2)和(3) (2/461) zhuyunfy 2014-04-05 2014-04-05 20:49:02 by zhuyunfy
[Multiwfn] Journal of Computational Chemistry 2012, 33, 580–592文中公式 (1/545) zhuyunfy 2014-04-05 2014-04-05 19:46:46 by sobereva
[Gaussian] [已完结]自旋多重度的求助 (1/701) 科大007 2014-04-05 2014-04-05 18:27:00 by smutao
[Multiwfn] [已完结]Multiwfn在AIM分析中的准确性如何？ (7/1977) youyno 2014-04-04 2014-04-05 06:55:21 by youyno
[Gaussian] [已完结]基组 (5/1238) 李晓绒 2014-04-03 2014-04-04 20:57:28 by 李晓绒
[Gaussian] [已完结][关贴]关于高斯ONIOM计算时， “ bonded-to“这个参数的使用问题 (0/677) liyuwei 2014-04-04 2014-04-04 17:04:10 by liyuwei
[Gaussian] [已完结]求算lumo和homo,结构单元    ( 1 2 ) (12/1802) sopphia 2014-04-02 2014-04-04 15:03:07 by cxyuan09
[Gamess/ ] [已完结]Gamess编译问题 (4/1259) wangjiang12 2014-04-03 2014-04-04 14:53:49 by wangjiang12
[Gaussian] [已完结]求高斯中并行优化计算的输入模板 (1/671) madelineli 2014-04-04 2014-04-04 14:50:02 by 枪下游魂
[量化新手 ] 突然疑惑一个问题 (1/321) psfan 2014-04-03 2014-04-04 13:19:10 by yjcmwgk
[量化新手 ] [已完结]L103错误，除了结构不合理。会不会这个自旋态不存在？ (4/1334) castorsunqq 2014-04-03 2014-04-04 12:39:56 by castorsunqq
[Turbomo ] [已完结]关于ECP的auxiliary basis 的添加 (0/633) yaochuang 2014-04-04 2014-04-04 09:58:31 by yaochuang
[Gaussian] [已完结]G03中计算DMF （N,N-二甲基甲酰胺）的溶剂效应，如何输入关键词啊？ (5/2058) 1014104472 2014-04-02 2014-04-04 08:10:18 by 枪下游魂
[NBO/AIM] 【资源】一本电子书：AIM理论以及在固体和生物体系的应用 (13/1503) qzhaosdu 2010-10-03 2014-04-04 07:47:58 by lc_tw
[Gaussian] [已完结]审稿意见求帮助 (0/288) baoyuan6969 2014-04-04 2014-04-04 00:48:00 by baoyuan6969
[Gaussian] [已完结]有关GaussView的视图 (1/446) shuangliwang 2014-04-03 2014-04-03 21:15:44 by shuangliwang
[Gamess/ ] [已完结]Gamess编译测试 (0/456) jiangge122 2014-04-03 2014-04-03 21:15:04 by jiangge122
[Gaussian] [已完结]求助：有关电子材料的最大吸收波长计算值与实验值相差很大 ，怎么办 (5/940) gouna 2014-04-01 2014-04-03 21:07:13 by beefly
[Gaussian] [已完结]求助有关酰胺键断裂的文章 (0/376) 小罗008 2014-04-03 2014-04-03 20:41:19 by 小罗008
[Gaussian] [已完结]GaussView 作图时出现了一部分缺损 (6/596) shuangliwang 2014-04-02 2014-04-03 20:09:52 by shuangliwang
[Gamess/ ] [已完结]怎么样将gaussian中的轨道信息读入gamess！ (4/910) vividelife 2014-03-13 2014-04-03 19:41:15 by TheMatrix
[ADF/Dal ] [已完结]如何自定义溶剂DMF (0/585) jiahh_12 2014-04-03 2014-04-03 18:28:39 by jiahh_12
[Gaussian] [已完结]关于new cube (1/565) 阿秋 2014-04-03 2014-04-03 17:49:41 by sobereva
[Gaussian] [已完结]电荷数和自旋多重度 (5/2324) 小罗008 2014-04-02 2014-04-03 17:44:31 by wangsihang
[Gamess/ ] [已完结]计算Ni与苯环作用时，总是不收敛 (2/528) jiephoebe 2014-04-03 2014-04-03 14:14:54 by jiephoebe
[Molpro/ ] [已完结]求助：molpro中用CASSCF方法来优化分子基态构型 (2/1494) aiolia867 2014-04-02 2014-04-03 13:16:57 by aiolia867
[Gaussian] [已完结]QST2过渡态优化，向高手求助 (2/654) mettlyz 2014-03-31 2014-04-03 09:47:02 by mettlyz
[Gaussian] [已完结]GS运行一周后出现的问题求解释... (4/922) 赵奇一 2014-04-02 2014-04-03 06:43:53 by 枪下游魂
[Gaussian] 提取Gaussian的rwf文件信息的工具rwfdump简介 (13/3332) sobereva 2011-12-15 2014-04-03 06:33:48 by 仰视幸福1127
[其他] test (1/298) 绍敏郡主 2014-04-01 2014-04-02 22:12:05 by 绍敏郡主
[Gaussian] [已完结]新手求助，输入文件出错，麻烦看下    ( 1 2 ) (10/2154) 262413748 2014-04-01 2014-04-02 20:12:44 by 262413748
[其他] [已完结]请大家帮我翻译一下这个文献的标题，最主要的是标题第二个单词，谢谢 (7/1050) 312599565 2014-03-30 2014-04-02 17:15:25 by 312599565
[Gaussian] [已完结]请教各位大侠:Gaussian优化Cu-BTC 与噻吩相互作用出错！ (2/482) 孟广昊 2014-03-30 2014-04-02 16:00:33 by 孟广昊
[Gaussian] [已完结]配位数问题 (2/577) CGF083421019 2014-04-02 2014-04-02 15:34:20 by CGF083421019
[Gaussian] [已完结]求助输入文件错误 (9/1979) zh7096457 2014-03-31 2014-04-02 12:56:58 by zh7096457
[Gaussian] [已完结][关贴]CCSD能量校正提交后不执行任务怎么回事？ (5/479) hongsemenghuan 2014-03-25 2014-04-02 10:20:11 by hongsemenghuan
[Gaussian] 欢迎大家讨论关于溶剂化自由能的问题 (2/1431) dingjunxia 2012-06-29 2014-04-02 10:12:38 by zhangji3013
[Gaussian] [已完结]单点能 (2/611) renwenjuan 2014-04-01 2014-04-02 09:29:10 by 枪下游魂
[Gaussian] [已完结]频率计算中应用程序错误 (0/220) 能源人 2014-04-01 2014-04-01 21:23:41 by 能源人
[量化新手 ] [已完结][关贴]计算文献 (1/239) 张永超1314 2014-04-01 2014-04-01 21:12:07 by liebegll
[ADF/Dal ] [已完结]ADF软件是在Born-Oppenheimer近似下进行计算的还是超越了Born-OPppenheimer近似？ (1/831) shasha87 2014-03-31 2014-04-01 20:48:58 by hookah
[Gaussian] [已完结]量子化学煤焦吸附NO中的C原子与N或O距离是怎么规定的 (3/711) 绝对幻想aj 2014-04-01 2014-04-01 13:30:11 by liebegll
[ADF/Dal ] [已完结]如何把“占据轨道和占据轨道之间存在的虚轨道”消除？    ( 1 2 ) (13/1415) 轩辕重出江湖 2013-11-07 2014-04-01 11:28:45 by lvchunmei11
[其他] [已完结]CAM B3LYP (3/2246) wangjiang12 2014-03-31 2014-04-01 10:18:04 by 卡开发发
[Multiwfn] 利用Multiwfn计算Gaussian输出的激发态之间的跃迁偶极矩 (5/2691) sobereva 2014-03-28 2014-04-01 09:16:02 by blueybz
[其他] EOM-CCSD对多参考体系的激发态效果如何? (8/2036) tiechong 2014-03-31 2014-04-01 08:24:32 by nwwolfchj
[ADF/Dal ] [已完结][关贴]如何在ADF中断后，继续进行这个任务的计算？ (0/389) yuliwang 2014-03-31 2014-03-31 23:05:35 by yuliwang
[其他] [已完结]韦氏词典怎样使用？ (0/1025) 836449366 2014-03-31 2014-03-31 19:48:46 by 836449366
[Gaussian] 【求助】用gaussview 读取windows版g03计算出来的chk文件时能打开却不能看MO 轨道 (4/1522) qinyuzhu5233 2010-09-17 2014-03-31 13:33:19 by 幸运兔
[其他] 为啥很多风投都喜欢科技宅男 (2/577) coolrainbow 2014-03-29 2014-03-31 12:18:51 by cxyuan09
[Gaussian] [已完结]高斯计算反应焓变 (2/1978) spring965 2014-03-28 2014-03-31 12:17:40 by spring965
[Gaussian] 【求助】g09 IRC只跑两个点就正常结束意味什么？    ( 1 2 ) (10/5840) meijiajing 2010-04-26 2014-03-31 12:11:38 by kyuan8890
[Gaussian] [已完结]求助 (0/189) wangyong1986 2014-03-31 2014-03-31 10:11:20 by wangyong1986
[Gaussian] [已完结]赝势基组的选择 (2/786) renwenjuan 2014-03-26 2014-03-31 09:11:47 by haoguoyu
[Gaussian] 高斯在环境催化（光电催化）中的应用 (6/964) whqs8426212 2014-03-30 2014-03-31 07:28:45 by Tinybecome
[Gaussian] [已完结]用CBS-QB3计算给定构型能量 (2/691) 李倩1986 2014-03-30 2014-03-30 20:32:56 by 李倩1986
[Gaussian] [已完结]结构优化及频率计算问题 (4/1826) kellym 2014-03-28 2014-03-30 18:52:50 by kellym
[其他] [关贴]量化小白，不知道选什么作为研究方向 (6/1352) 请国米与 2014-03-28 2014-03-30 14:36:41 by kjsun
[Gaussian] [已完结]有关高斯提示数量单位的问题 (1/421) C_X_L 2014-03-29 2014-03-30 11:42:19 by 赵奇一
[Gamess/ ] [已完结]gamess使用自定义赝势基组出错 (5/1586) hee_csu 2013-08-22 2014-03-29 20:06:44 by hee_csu
[ADF/Dal ] [已完结]带电荷分子的Dalton输入文件怎么写 (0/370) jiahh_12 2014-03-29 2014-03-29 15:38:42 by jiahh_12
[量化新手 ] [已完结]量子化学计算结果分析 (4/1094) ddwy 2014-03-26 2014-03-29 14:25:32 by ddwy
[Gaussian] [已完结]水分子与石英表面各种化学基团（SiOH、SiO-、SiOH2+）间的氢键键长、键能怎么算呢? (2/1738) bingmeng1987 2014-03-28 2014-03-29 12:29:20 by bingmeng1987
[Gaussian] [已完结]结构优化问题 (2/284) dazhuanzhuan 2014-03-28 2014-03-29 10:26:38 by dazhuanzhuan
[Gaussian] [已完结][关贴]请问加freq算溶剂化很慢吗？ (4/617) 游子8921 2014-03-28 2014-03-29 08:56:49 by 游子8921
[量化新手 ] 推荐一本较好的量子化学教材 (0/844) qingchen1278 2014-03-28 2014-03-28 22:18:34 by qingchen1278
[其他] 招聘计算化学博后2名 (0/1590) ustc 2014-03-28 2014-03-28 21:44:38 by ustc
[Gaussian] 【求助】荧光峰对应跃迁方式的计算。    ( 1 2 ) (16/1729) loovfnd 2010-08-05 2014-03-28 18:37:30 by 847356376
[其他] d-d跃迁的term (5/1251) tiechong 2014-03-27 2014-03-28 16:42:38 by gmy1990
[量化图形 ] [已完结]GaussView 不能读频率的问题    ( 1 2 ) (19/4372) zztt0871 2011-05-15 2014-03-28 15:16:48 by yangwenpeng
[Gaussian] [已完结]光谱怎么输出？ (9/1575) 春华秋实2020 2014-03-15 2014-03-28 12:26:54 by 春华秋实2020
[Gaussian] [已完结]量化计算结果分析 (6/1014) ddwy 2014-03-27 2014-03-28 09:05:04 by ddwy
[Gaussian] [已完结]计算红外振动频率小于试验值。怎么解释？ (2/419) chemstar 2014-03-27 2014-03-28 08:36:40 by chemstar
[Gaussian] 关于溶剂效应计算 SCF能量 (0/447) xingweizhen 2014-03-27 2014-03-27 21:15:42 by xingweizhen
[Gaussian] [已完结]Mn(V)=O,Mn(IV)-O●自由基体系的计算 (1/1174) haoguoyu 2014-03-27 2014-03-27 20:41:09 by gmy1990
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