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[热点] 纳米粒子粒径的测量 枝上柳绵吹又少 2026-01-16 刚刚
[量化新手 ] [已完结][关贴]【求助】Gaussian频率计算出来的红外光谱半峰宽可以随便改动么? (0/660) sys_gintama 2014-04-14 2014-04-14 20:31:44 by sys_gintama
[Gamess/ ] [已完结]用gamess算单原子能量有意义吗？ (4/1049) jiangge122 2014-04-10 2014-04-14 19:41:54 by zc311213
[个人文集] [已完结]不同含量的同一种物质吸收系数光谱是否一样 新手求助各位老师 (0/859) jaketwist 2014-04-14 2014-04-14 17:02:58 by jaketwist
[Gaussian] [已完结]急求助！修改文章遇问题    ( 1 2 ) (10/1404) mengxiang9251 2014-04-09 2014-04-14 16:45:29 by mengxiang9251
[Molpro/ ] [已完结]求助：molpro用caspt2(10,10)优化分子基态结构 (0/949) aiolia867 2014-04-14 2014-04-14 15:53:31 by aiolia867
[Gaussian] [已完结]关于基组数据库的问题求助 (0/405) gaomeng12 2014-04-14 2014-04-14 15:35:15 by gaomeng12
[Gamess/ ] [已完结]gamess中的OPTTOL (4/1114) wangjiang12 2014-04-11 2014-04-14 14:53:29 by wangjiang12
[Turbomo ] [已完结]色氨酸(TRP)紫外吸收算出来有问题？ (1/812) smutao 2014-04-13 2014-04-14 13:54:44 by smutao
[Molpro/ ] [已完结]安装molpro后运行出错 (9/1187) kent1022 2014-04-03 2014-04-14 11:03:31 by hwying
[其他] [已完结]烯烃与氧自由基反应机理是怎样的 (0/1041) lj900911 2014-04-13 2014-04-13 13:36:20 by lj900911
[量化图形 ] [已完结]求GV5.0金币20不胜感激 (8/1553) liaosdu 2012-02-13 2014-04-13 11:56:06 by fei我莫属
[Gaussian] [已完结]cif (1/522) ivylxjlove 2014-04-12 2014-04-12 22:53:55 by 卡开发发
[Gamess/ ] [已完结]Single Point Energy 和 Zero Point Energy区别 (9/2601) wangjiang12 2014-04-09 2014-04-12 12:47:01 by wangjiang12
[Gaussian] [已完结]关于用gaussian计算发射光谱的讨论，希望大家多多指点！ (2/653) yaochuang 2014-04-11 2014-04-12 09:10:06 by yaochuang
[Gaussian] [已完结]ONIOM混合基组写法 (0/815) 026li 2014-04-12 2014-04-12 08:39:36 by 026li
[Gaussian] [已完结]哪位大神有关于一个反应加入第三单体后改变反应能垒的计算类文献？ (0/186) gao4595052 2014-04-11 2014-04-11 14:44:42 by gao4595052
[Gaussian] [已完结]参考文献 (1/609) ivylxjlove 2014-04-10 2014-04-11 12:26:56 by ivylxjlove
[Gaussian] [已完结]高斯的画图问题 (7/3048) tengyun1989 2014-04-10 2014-04-11 10:54:37 by muniujjyy
[Gaussian] [已完结]求助：高斯中，Nd元素应该用哪个基组最好呢？谢谢 (3/1126) 半截烟洋洋 2014-04-10 2014-04-11 10:37:27 by 半截烟洋洋
[Gaussian] [已完结]怎么计算一个分子3重态的IRC曲线上结构对应的5重态的投影 (1/523) chemjie 2014-04-10 2014-04-10 23:52:16 by sobereva
[Gamess/ ] [已完结]如何用gamess算Gibbs自由能和Enthalpy (1/704) wangjiang12 2014-04-10 2014-04-10 23:31:39 by bittersmile
[Turbomo ] [已完结]用MP2和CC2来定义基态 (0/460) qxd568910294 2014-04-10 2014-04-10 22:11:37 by qxd568910294
[Gaussian] [已完结]求助高斯view03 多谢 (1/224) luqi1012 2014-04-10 2014-04-10 21:20:59 by 黄金比例
[Gaussian] [已完结]用高斯模拟的吸收光谱中，有三个峰出现，请问怎么确定最大吸收波长呢？ (3/2001) gouna 2014-04-03 2014-04-10 21:09:06 by gouna
[量化新手 ] [已完结]参数问题 (0/240) yuanyingxia 2014-04-10 2014-04-10 19:40:11 by yuanyingxia
[量化新手 ] [已完结]Gaussian 09计算单点能输入文件总是报错，求大神教应该怎么写 (0/529) 扳指儿1228 2014-04-10 2014-04-10 16:54:59 by 扳指儿1228
[Gaussian] [已完结]我的自旋多重度设置是否正确 (4/805) 小罗008 2014-04-07 2014-04-10 15:25:03 by 小罗008
[Gaussian] [已完结]SMD模型做溶剂化效应    ( 1 2 ) (14/8601) shuangliu 2013-11-18 2014-04-10 15:04:42 by shuangliu
[Gaussian] [已完结]求助：gaussian报错Error termination in NtrErr: NtrErr Called from FileIO. (7/3256) Hades_h 2014-04-09 2014-04-10 14:52:29 by Hades_h
[Gaussian] [已完结]输出错误 I301.exe (3/959) xingweizhen 2014-04-09 2014-04-10 14:37:44 by xingweizhen
[Gamess/ ] [已完结]如何从Gamess output的一些文件看计算是否收敛 (5/1299) wangjiang12 2014-04-08 2014-04-10 11:12:35 by wangjiang12
[其他] [已完结]求助：根据土壤中U、Th、K的含量能否知道238U、232Th、40K的含量？谢谢各位大神啦！ (0/490) sanger1021 2014-04-10 2014-04-10 10:47:50 by sanger1021
[Gaussian] [已完结][关贴]关于分子对称性的问题，急 (5/1133) 学员jDhte6 2014-04-09 2014-04-10 07:40:50 by 枪下游魂
[量化图形 ] [已完结]怎样做电荷转移图像 (0/557) 小范范1989 2014-04-09 2014-04-09 17:39:18 by 小范范1989
[量化新手 ] [已完结]量化计算结果    ( 1 2 ) (13/1279) ddwy 2014-04-03 2014-04-09 16:35:28 by ddwy
[量化新手 ] [已完结]基态能量，单点能，自洽场能 (0/993) oyezzy 2014-04-09 2014-04-09 16:01:20 by oyezzy
[Gaussian] [已完结]关于激发态T1的构型优化方法哪种比较好？ (6/1956) yaochuang 2014-04-08 2014-04-09 14:54:04 by density
[其他] [已完结]谁知道harvey 教授的crossing 2004在什么地方下载 (2/231) chemjie 2014-04-09 2014-04-09 14:47:07 by chemjie
[Gaussian] [已完结]求教一个双自由基的自旋多重度问题，谢谢 (1/2000) 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？ (4/1138) liuyu1989 2014-04-09 2014-04-09 10:23:57 by liuyu1989
[Gaussian] [已完结]有关键能计算的几个问题 (9/1480) 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 (5/1471) 丛中笑 2012-06-06 2014-04-08 20:34:01 by gsyunbb
[Gaussian] [已完结]如何正确输入计算的循环次数 (1/398) 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 (1/1883) 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 ) (15/1394) conperint 2014-04-06 2014-04-08 17:57:15 by conperint
[Gaussian] [已完结]gaussian09在centos5.5安装下求指导    ( 1 2 ) (13/2374) joly19901105 2014-04-03 2014-04-08 15:13:34 by huaiji
[Gaussian] [已完结]freq出错，什么原因？ (3/626) xiemeng101 2014-04-03 2014-04-08 08:12:56 by xiemeng101
[Gaussian] [已完结]NF3的内坐标表示 (5/946) 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 (2/764) 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 (9/1596) shuangliwang 2014-04-03 2014-04-07 21:30:47 by shuangliwang
[Gaussian] [已完结]高斯赝势 (2/1114) 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 ) (12/2884) 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 (0/400) 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 (1/362) baomamotuo 2014-04-03 2014-04-07 09:57:47 by flyonsea
[Gamess/ ] [已完结]Gamess如何使用类似Gaussian中Density=current关键词的功能 (0/1076) ccxcyh 2014-04-06 2014-04-06 22:40:10 by ccxcyh
[Gaussian] [已完结]Gaussian 03    ( 1 2 ) (13/1743) dongrui2004 2011-07-20 2014-04-06 09:45:02 by yuanchunma
[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 (6/954) SMILELING 2014-04-05 2014-04-05 20:53:28 by SMILELING
[Gaussian] [已完结]自旋多重度的求助 (1/699) 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？ (7/1963) youyno 2014-04-04 2014-04-05 06:55:21 by youyno
[Gaussian] [已完结]基组 (5/1237) 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 (0/676) 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 ) (12/1800) sopphia 2014-04-02 2014-04-04 15:03:07 by cxyuan09
[Gamess/ ] [已完结]Gamess编译问题 (4/1251) 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 (1/669) madelineli 2014-04-04 2014-04-04 14:50:02 by 枪下游魂
[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？ (4/1330) 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 (0/632) 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？ (5/2057) 1014104472 2014-04-02 2014-04-04 08:10:18 by 枪下游魂
[Gaussian] [已完结]审稿意见求帮助 (0/286) 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 (0/455) 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 (5/930) 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 (0/375) 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 (0/584) jiahh_12 2014-04-03 2014-04-03 18:28:39 by jiahh_12
[Gaussian] [已完结]关于new cube (1/563) 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 (5/2313) 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 (2/525) 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 (2/1490) 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 (2/650) 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] [已完结]新手求助，输入文件出错，麻烦看下    ( 1 2 ) (10/2152) 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 (7/1043) 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 (2/573) CGF083421019 2014-04-02 2014-04-02 15:34:20 by CGF083421019
[Gaussian] [已完结]求助输入文件错误 (9/1975) 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] [已完结]单点能 (2/609) 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 (0/218) 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 (1/236) 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？ (1/828) 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 (3/706) 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 ) (13/1412) 轩辕重出江湖 2013-11-07 2014-04-01 11:28:45 by lvchunmei11
[其他] [已完结]CAM B3LYP (3/2245) wangjiang12 2014-03-31 2014-04-01 10:18:04 by 卡开发发
[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？ (0/387) 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？ (0/1024) 836449366 2014-03-31 2014-03-31 19:48:46 by 836449366
[Gaussian] [已完结]高斯计算反应焓变 (2/1973) spring965 2014-03-28 2014-03-31 12:17:40 by spring965
[Gaussian] [已完结]求助 (0/188) wangyong1986 2014-03-31 2014-03-31 10:11:20 by wangyong1986
[Gaussian] [已完结]赝势基组的选择 (2/783) renwenjuan 2014-03-26 2014-03-31 09:11:47 by haoguoyu
[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
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