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[热点] 闲聊 myrtle 2026-10-29 刚刚
[Multiwfn] [已完结]MULTIWFN非正常关闭 (3/840) 807908867 2013-05-28 2013-05-28 18:23:21 by sobereva
[Gaussian] [已完结]【求助】为什么同样一个小分子在Gauss和在MS中算出来的HOMO LUMO的能量不一样呢？ (6/2121) kafeiyue 2013-05-25 2013-05-28 17:54:42 by ZZU2011
[其他] 在用膨胀仪做cct时，样品的原始态（轧态、淬火态、调质态）会对结果产生怎样的影响 (0/323) 刘宏武 2013-05-28 2013-05-28 16:25:37 by 刘宏武
[Gaussian] [已完结]寻找过渡态 (2/586) 陌上小筑 2013-05-28 2013-05-28 16:16:45 by 陌上小筑
[Gaussian] [已完结]求此图作图方法 (3/550) 119243775 2013-05-23 2013-05-28 15:20:48 by lihb734
[Gaussian] 【求助】De离解能 (7/926) shinee 2010-10-11 2013-05-28 14:32:04 by 爆炸头1943
[Gaussian] 含磁性原子的结构用高斯进行优化，方法和基组的选取，求建议？ (0/677) 黯焰 2013-05-27 2013-05-27 19:27:38 by 黯焰
[Gaussian] [已完结]高斯分层计算优化 (0/793) zjx187 2013-05-27 2013-05-27 19:01:06 by zjx187
[Gaussian] [已完结]找过渡态，计算出现l716错误 (0/1412) kexue001 2013-05-27 2013-05-27 18:28:52 by kexue001
[NBO/AIM] 【讨论】NBO中二阶微扰稳定化能E2能否用于判断分子反应活性 (1/2080) qzhost 2013-05-10 2013-05-27 17:55:16 by zhouwohua
[Gaussian] [已完结]Gaussian error # 2066 (4/4251) sandy-zhu 2013-05-26 2013-05-27 17:21:17 by dai_shen844
[Gaussian] [已完结]过渡态验证 (0/333) 兔子lizzy 2013-05-27 2013-05-27 15:52:06 by 兔子lizzy
[Turbomo ] [已完结]Turbomole并行问题 (0/491) -lee- 2013-05-27 2013-05-27 15:35:59 by -lee-
[其他] [已完结]如何使用material studio的CASTEP模块计算周期性的晶格内偶极矩？ (0/1440) hy56412 2013-05-27 2013-05-27 11:04:40 by hy56412
[HyperCh ] HyperChem计算原子电荷分布 (6/2134) muxy19870703 2011-11-14 2013-05-27 11:00:50 by yangyanwen9
[Gaussian] 关于化合物BDE计算问题    ( 1 2 ) (10/1562) 111222000 2012-09-24 2013-05-27 10:49:58 by nanyouxuezi
[Gaussian] [已完结]考虑溶剂化效应后，能量振荡 (2/435) kathy2008 2013-05-23 2013-05-27 09:21:03 by kathy2008
[其他] [已完结]哪位大神知道酞菁的一半叫什么啊？或者说怎么命名？（有图有真相） (6/1179) shaoyangno 2013-05-25 2013-05-27 08:33:20 by shaoyangno
[Gaussian] [已完结]关于tddft计算uv－vis光谱中摩尔吸光系数的计算？ (3/1933) kanminbad 2013-05-26 2013-05-27 08:27:36 by kanminbad
[Gaussian] 请问算富勒烯的分子轨道大约需要多长时间 (13/1637) 学员bdjMK0 2013-05-21 2013-05-26 13:25:17 by 十送红军
[其他] [已完结]群论中投影算符的归一化结果怎样得出的 (3/1292) 836449366 2013-05-24 2013-05-26 08:57:36 by dreamyeye
[Gaussian] [已完结]Gaussian结构优化问题！！！ (6/2428) 柳誉 2013-03-22 2013-05-26 00:03:48 by 柳誉
[其他] [已完结]翻译 (2/668) xiuyang 2013-05-24 2013-05-25 14:22:56 by dai_shen844
[Gaussian] [已完结]怎么算乙基正离子的能量 (1/848) 2011210079 2013-05-23 2013-05-25 13:47:21 by dai_shen844
[Gaussian] [已完结]如何做激发态的Scan (0/344) endless436 2013-05-23 2013-05-25 12:05:53 by endless436
[ChemOff ] [已完结]gamess安装求助 (0/1333) yun_hai_yan 2013-05-24 2013-05-25 12:05:21 by yun_hai_yan
[Gaussian] [已完结][关贴]Gaussian混合基组求助    ( 1 2 ) (13/5072) anmin0127 2013-05-21 2013-05-25 09:57:33 by anmin0127
[其他] [已完结]求助：什么是Muliken电荷以及意义 (4/2956) bigmysfc86 2013-05-24 2013-05-25 09:43:05 by bigmysfc86
[Gaussian] [已完结]电子轨道能量用什么方法计算比较好？ (6/4526) 312080310 2012-08-23 2013-05-25 08:34:23 by liping888
[Gaussian] [已完结]不收敛 (4/954) 小窗夜梦 2013-05-22 2013-05-25 07:04:00 by zhou2009
[Gaussian] [已完结]Gaussian计算频率 输入文件编辑，请指教 (3/1527) leslie306 2013-05-24 2013-05-24 17:11:06 by dai_shen844
[Gaussian] [已完结]为什么算不出chk文件？？？？    ( 1 2 ) (11/2651) 兔子lizzy 2013-05-22 2013-05-24 16:59:59 by ZZU2011
[Gaussian] [已完结]铁卟啉 自旋污染 DFT (5/1317) zhuzunwei 2013-05-23 2013-05-24 13:01:35 by dreamyeye
[Gaussian] [已完结]群论中电子态表示的疑问 (6/1294) 轩辕重出江湖 2013-05-22 2013-05-24 12:49:44 by yongleli
[其他] 现在有中国自己开发的量子化学软件吗？ (7/2661) ptf6 2013-05-23 2013-05-24 12:47:48 by yongleli
[Gaussian] [已完结]菜鸟求助利用Gaussian09计算手性分子的比旋光度具体怎么操作。 (6/3032) 2504305356 2012-05-31 2013-05-24 11:35:00 by czyzsu
[其他] [已完结]化学理论计算发表什么文章接受快一些    ( 1 2 ) (17/2401) CMLY 2013-05-22 2013-05-24 09:53:26 by CMLY
[其他] 关于NH4+电荷问题    ( 1 2 ) (12/2813) musterants 2013-04-07 2013-05-24 07:07:52 by musterants
[其他] 《量子化学-基本原理和从头算法》第二版中册勘误表 (7/5794) sobereva 2011-09-29 2013-05-24 05:43:39 by ysbglucky
[Gaussian] [已完结]怎么计算分子的垂直分裂能啊 (4/1159) luckone2013 2013-05-23 2013-05-23 23:09:23 by luckone2013
[Multiwfn] [已完结]Multiwfn的自旋密度图是怎么算出来的？求sobereva专家指导 (4/1762) 雪狼乖乖 2013-05-02 2013-05-23 21:45:47 by 雪狼乖乖
[Gaussian] [已完结]关于金属配合物的模拟求助    ( 1 2 ) (14/3764) slandp 2012-07-17 2013-05-23 18:01:06 by longwen36
[Gaussian] 【求助】如何考察环氧丙烷和氧化苯乙烯的溶剂化效应 (13/2366) boylc789 2011-04-04 2013-05-23 17:56:40 by ljf7768
[量化图形 ] [已完结]MS 运行中服务器数据failed to download files (0/632) qj1989630 2013-05-23 2013-05-23 17:55:17 by qj1989630
[Gaussian] 【求助】频率计算后为何不能用GV看振动方式？ (10/1681) ZJboy 2011-02-26 2013-05-23 17:29:03 by xulisonghai
[Gamess/ ] 【原创首发】gfortran4.6+acml5.0.0 GAMESS2012(gmsnbo etc.) ubuntu 12.04 64bit (3/1991) 寒雨人生 2012-10-11 2013-05-23 15:02:36 by 寒雨人生
[Gaussian] [已完结]Gaussian 09中优化关于Th原子的结构出现问题 (4/1243) dlstella 2013-02-22 2013-05-23 14:59:41 by dai_shen844
[Gaussian] [已完结]【有奖竞猜】高斯的fitting set是怎么回事，高斯的dft-d3的命令怎么写 (7/2057) boylc789 2012-11-22 2013-05-23 14:53:56 by ljf7768
[Gaussian] [已完结]高斯里面的6-311++g(3df,3pd)基组和6-31+g(d,p)基组运算时间差几倍啊 (5/1941) GTF1902 2013-05-18 2013-05-23 14:44:00 by GTF1902
[Gaussian] CCSD(T)是什么方法 (5/3944) luckone2013 2013-05-23 2013-05-23 14:40:10 by luckone2013
[NBO/AIM] [已完结][关贴]NBO计算错误-Subroutine NAOANL .。。。 (2/1261) yjr 2012-04-30 2013-05-23 13:45:53 by yjr
[Gaussian] [已完结]乙酸和羟基自由基反应 (7/3948) marmot002 2013-05-21 2013-05-23 13:06:34 by marmot002
[Gaussian] gaussian与molpro的比较 (8/1197) zhuangzk 2012-08-15 2013-05-23 11:07:42 by 王小抠儿
[ADF/Dal ] [已完结]有没有人会用ADFview做电子密度差图啊？求解？ (8/1660) wozecheng 2013-05-13 2013-05-23 09:50:12 by wozecheng
[Gaussian] [已完结]做频率出错是什么原因 (1/489) fs251040588 2013-05-22 2013-05-23 08:30:02 by yanrding
[Gaussian] [已完结]BSSE修正后的结构参数 (1/463) yyqlxa 2013-05-17 2013-05-22 22:51:33 by yangyanwen9
[Gaussian] [已完结]NAO轨道分析 (6/1751) klaus1987 2013-05-21 2013-05-22 22:34:05 by klaus1987
[量化新手 ] [已完结]gaussian counterpoise 计算BSSE，最后的能量是经过零点能矫正的吗？ (2/921) ningmeng8518 2013-03-04 2013-05-22 19:53:43 by yangyanwen9
[Gaussian] [已完结]关于势能曲线扫描 (1/351) kent1022 2013-05-21 2013-05-22 17:09:13 by kent1022
[Gaussian] [已完结]gaussian 计算电子波函数 (0/495) endless436 2013-05-22 2013-05-22 16:29:12 by endless436
[量化新手 ] [已完结]结构优化虚频问题 (0/770) 懒羊羊Q 2013-05-22 2013-05-22 15:31:18 by 懒羊羊Q
[Gaussian] [已完结]吸收光谱的计算后，该取哪一个激发态对应的值 (3/1196) kathy2008 2013-05-15 2013-05-22 15:01:59 by kathy2008
[Gaussian] [已完结]gaussianview二茂铁文件 (7/2472) 一刀飘雪 2013-05-19 2013-05-22 12:48:25 by luckone2013
[Gaussian] [已完结]请教各位量子大神！小弟要写毕业论文但是对out文件一些参数有疑问 (2/1023) zhidaojiuhao 2013-05-21 2013-05-22 12:42:34 by zhidaojiuhao
[Gaussian] [已完结]IRC命令 (0/420) 兔子lizzy 2013-05-22 2013-05-22 11:24:20 by 兔子lizzy
[Gaussian] [已完结]Quasiharmonic free energy correction 计算 (4/1075) 黄金比例 2013-05-21 2013-05-22 10:31:56 by 黄金比例
[Gaussian] [已完结]Proton affinity (0/283) 量子力学abc 2013-05-22 2013-05-22 09:45:15 by 量子力学abc
[ADF/Dal ] [已完结]ADF 消除虚频 (0/558) 轩辕重出江湖 2013-05-22 2013-05-22 08:43:32 by 轩辕重出江湖
[Gamess/ ] [已完结]求 错误ECP INTEGRALS CODED ONLY FOR SPDFG 的解决办法 (2/555) jiephoebe 2013-05-21 2013-05-22 08:38:27 by jiephoebe
[Gaussian] [已完结]请问Barrier Height具体是怎么计算得到的？ (5/2394) TheMatrix 2013-05-20 2013-05-21 23:35:12 by yongleli
[其他] [已完结]如何在单位晶胞里插0.8个锂 (0/260) 沉默言慧 2013-05-21 2013-05-21 21:23:22 by 沉默言慧
[Molpro/ ] [已完结]扫描能量点的时候,势能曲线出现断点怎么办? (6/1719) 一树鸟语 2013-04-22 2013-05-21 19:20:13 by 1010500
[Gaussian] [已完结]求助!!急!!!如何在高斯能量计算的输出文件中查找HOMO和LUMO？？？诚求！！！ (评阅-1) (6/4630) lxiur9088 2013-05-19 2013-05-21 13:04:31 by lxiur9088
[Gaussian] 分子能量如何判断 (6/1950) luckone2013 2013-05-19 2013-05-21 12:56:56 by luckone2013
[Gaussian] [已完结]怎样在gaussian中优化离子液体构型？ (0/452) wofjg2008 2013-05-21 2013-05-21 10:55:18 by wofjg2008
[Gaussian] WIN高斯批量处理 (5/1473) luckone2013 2013-05-17 2013-05-21 09:41:18 by dreamyeye
[HyperCh ] [已完结]HyperChem中如何以球、棍的形式显示原子 (5/2806) xqtian 2012-12-12 2013-05-21 07:30:42 by 2011xiaona
[Gaussian] [已完结]高斯计算中801错误 (0/710) tanjj12 2013-05-20 2013-05-20 21:28:42 by tanjj12
[Gaussian] [已完结]Polyrate软件测试例子出错 (5/1249) liangshash 2012-11-02 2013-05-20 21:27:35 by yongleli
[ADF/Dal ] [已完结]用ADF做富勒烯结构优化出错 (6/1496) ralfzhued 2013-05-07 2013-05-20 20:45:31 by 轩辕重出江湖
[其他] Dmol计算结合能 (6/1186) xiaoyuanlong 2013-05-20 2013-05-20 20:38:10 by haixiawu
[Gaussian] [已完结]求助关于溶剂化计算的相关问题？金币虽不多，但愿倾其所有以解答心中疑惑！ (0/325) 何飘同学 2013-05-20 2013-05-20 20:22:50 by 何飘同学
[文章故事] [已完结]求助：CTC的proof无法发送怎么办？ (0/585) fooo 2013-05-20 2013-05-20 16:36:52 by fooo
[Gaussian] [已完结]求高手解释密度泛函理论和激子束缚能 (0/521) cjjdaisy 2013-05-20 2013-05-20 16:09:15 by cjjdaisy
[Gaussian] [已完结]Gaussview分子结构建好之后，如何进行基态优化和第一激发态优化？急。谢谢！ (1/1841) 素年。殇 2013-03-13 2013-05-20 15:19:29 by cjjdaisy
[Gaussian] TD优化后的激发态构型有虚频，有什么影响？ (4/1859) wgpig 2012-05-24 2013-05-20 14:36:44 by 碧草幽幽
[Multiwfn] [已完结]ADF计算得到的WFN是否可以用Multiwfn来处理呢？Multiwfn打不开WFN。 (5/1607) wozecheng 2013-05-14 2013-05-20 10:20:22 by wozecheng
[Gaussian] [已完结]TS方法计算过渡态出现的问题    ( 1 2 ) (14/3508) conan3020 2011-06-08 2013-05-20 08:07:31 by Tracyxi
[Gaussian] [已完结][关贴]Gaussian scan生成键之后如何选择过渡态起始搜索点 (3/1132) schalke 2013-05-19 2013-05-19 21:34:43 by dai_shen844
[Gaussian] [已完结]MM分子力场优化金属配合物的参数怎样解决 (0/414) wangnali 2013-05-19 2013-05-19 20:04:14 by wangnali
[Gaussian] [已完结]请教关于利用高斯计算电子转移反应 (2/2120) abraham89 2013-05-17 2013-05-19 13:43:14 by abraham89
[Gaussian] [已完结]为什么打开fchk文件GV会死掉 (2/426) lltyy 2013-05-14 2013-05-19 12:56:15 by dai_shen844
[Molpro/ ] [已完结]关于Omega态的离解极限 (0/365) yw_fish 2013-05-16 2013-05-19 09:06:56 by yw_fish
[Gaussian] [已完结]MC-QCISD单点能校正出现问题 (0/305) ping_liu 2013-05-17 2013-05-19 09:06:04 by ping_liu
[量化图形 ] [已完结]求助：windows下Molden的使用 (0/943) hongpuaiwa 2013-05-17 2013-05-19 09:04:39 by hongpuaiwa
[Gaussian] [已完结]吸收光谱中最大吸收光谱的调试 (0/351) 喻儿在线 2013-05-17 2013-05-19 09:04:10 by 喻儿在线
[Turbomo ] [已完结][关贴]TmoleX画轨道出图分辨率才96？怎么用POV-ray？ (0/1190) forever1706 2013-05-18 2013-05-19 09:03:32 by forever1706
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