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[热点] 常年博士招收(双一流,工科) tammmmm 2026-01-18 刚刚
[Turbomo ] [已完结].log文件如何转换为.xyz文件 (8/3483) litingde 2014-05-19 2015-05-07 15:22:16 by xuannuo5
[Gaussian] 关于自旋单重态s1和自旋三重态t1的,能极差的问题 (7/2446) 小范范1989 2014-08-24 2015-05-07 14:47:17 by 小范范1989
[Gaussian] [已完结]gaussian view安装序列号无效 (0/1922) 禁卫军 2015-05-07 2015-05-07 08:17:16 by 禁卫军
[Gaussian] [已完结][关贴]高斯错误l703Allocation failure for numerical quadrature.,请求各位大神帮忙改正。 (0/2925) Jessica0506 2015-05-06 2015-05-06 20:22:36 by Jessica0506
[Gaussian] G09 D.01版的疑惑 ,优化三重态态构型时要小心!    ( 1 2 ) (10/1604) zhficcas 2015-04-16 2015-05-06 18:47:59 by zhficcas
[Gaussian] [已完结]oniom 悬而未决 (1/766) 兰花草翠翠 2014-12-30 2015-05-06 16:46:52 by 太极夫人
[Gaussian] [已完结]反应能及正十六烷分子振动频率 (0/287) 奋斗前行 2015-05-06 2015-05-06 11:34:02 by 奋斗前行
[Gaussian] [已完结]Linux 系统内g09运行命令怎么写 (6/2078) 1226757842 2015-04-22 2015-05-06 09:48:54 by 1226757842
[Gaussian] [已完结]量子产率 (3/755) zml2009 2012-09-04 2015-05-05 17:24:58 by 小范范1989
[Gaussian] [已完结]在Win7系统装GaussView后画的结构无法保存什么原因? (0/786) dxia85 2015-05-05 2015-05-05 11:08:50 by dxia85
[Gaussian] 【求助】关于TD-DFT模拟Uv-Vis光谱的问题    ( 1 2 3 4 5 ) (45/5803) 风雪江山乱 2010-06-20 2015-05-05 08:09:42 by 清风凌云007
[其他] 一帮勤学上进的好青年和一个威武地存在着.... (5/1397) hakuna 2015-05-02 2015-05-05 05:40:18 by hakuna
[Multiwfn] [已完结]如何计算transfered charge Δq (6/1114) mengsk 2015-05-04 2015-05-04 22:40:39 by WanderingHeart
[其他] [已完结][关贴]用NICS算出来的芳香性可以用一个字母表示吗? (0/215) 李路lulu 2015-05-04 2015-05-04 21:33:03 by 李路lulu
[其他] ionization potentia和l appearance potential的区别    ( 1 2 ) (10/1059) clty20081111 2015-05-04 2015-05-04 19:28:26 by chenbaorui
[Gaussian] [已完结]关于用Gaussian计算指前因子的问题 (0/396) cyp8807 2015-05-04 2015-05-04 16:30:43 by cyp8807
[Gaussian] [已完结]为什么b3lyp/6-31G(d)不能算,b3lyp/gen pseudo=read就可以呢 (2/1981) lastzealot 2015-05-04 2015-05-04 08:16:14 by 小范范1989
[Gaussian] [已完结]请教高斯计算频率的输出内容含义 (1/1389) yongma2008 2015-05-03 2015-05-04 08:11:48 by 枪下游魂
[Gaussian] [已完结]怎么总是L1错误 (2/2064) lastzealot 2015-05-03 2015-05-04 03:13:41 by lilyshuoxu
[Gaussian] [已完结]急!win7上GuassView提交高斯无法生成log文件 (3/898) 过来客 2015-04-29 2015-05-03 00:35:35 by 含能材料
[Gaussian] [已完结]gaussview计算出的二面角为什么是负的? (4/2731) hsffanny 2015-04-27 2015-05-02 20:25:37 by JennySun2015
[Gaussian] [已完结]关于含碘的较大体系的基组问题,求教 (5/989) Sundaelily 2015-04-30 2015-05-02 19:06:46 by qchem
[Gaussian] [已完结][关贴]我算苄基迁移的过渡态,能量曲线平了很久,但是最后还是link died,求大神啊 (3/867) 2111301009 2015-04-29 2015-05-02 17:13:46 by ZJboy
[Gaussian] 高斯上加电场 有什么用途 (4/1999) CKX 2012-11-03 2015-05-01 14:16:01 by yjcmwgk
[Gaussian] [已完结]为什么总是L9999错误 (8/2801) lastzealot 2015-04-30 2015-05-01 08:23:17 by 枪下游魂
[其他] [已完结]如果量子计算机问世,那么化学计算多大程度可以取代传统化学实验 (6/1157) 驱动人生 2015-04-24 2015-04-30 17:41:12 by Alicery
[Gaussian] [已完结]formchk在LINUX下转化CHK的错误 (3/3523) 狼外婆 2015-04-30 2015-04-30 15:33:07 by 狼外婆
[Gaussian] [关贴]自己计算了一个D-A-D的分子,homo分布不对称的问题。    ( 1 2 ) (17/1391) 小范范1989 2015-04-23 2015-04-30 07:57:11 by jerry180
[Gaussian] 【讨论】Gaussview怎么打开ms中的输出文件(扩展名为.xsd)? (4/1928) ludeng 2010-10-05 2015-04-30 07:56:32 by ptyzsuhong
[其他] 今年当选美国科学院院士的几个理论化学方向的大牛 (2/1550) lsloneil 2015-04-29 2015-04-30 00:07:23 by virtualzx
[Gaussian] [已完结]求高手计算一个反应的过渡态    ( 1 2 ) (14/1085) zzcaicai 2015-04-28 2015-04-29 22:48:49 by zzcaicai
[Gaussian] [已完结]高斯-view出错了,这是什么原因呢 (0/304) chw5842036 2015-04-29 2015-04-29 15:46:56 by chw5842036
[Gaussian] [已完结]高斯中casscf和mp2共享 (1/631) 天外听香 2014-06-14 2015-04-29 10:11:24 by 天外听香
[其他] [已完结]dirac程序如何读入 (7/628) LCC悠 2015-04-27 2015-04-28 16:07:51 by LCC悠
[Gaussian] PCM溶剂化中优化构型出错,L301错误 (7/877) shaonan 2015-04-27 2015-04-28 09:10:58 by kong890109
[其他] [已完结]关于MS Dmol3模块进行过渡态频率分析    ( 1 2 3 ) (24/2270) duantian0529 2015-03-06 2015-04-27 22:32:33 by 卡开发发
[Gaussian] [已完结]求分子动力学软件 (3/1024) lastzealot 2015-04-19 2015-04-27 17:43:34 by lastzealot
[Gaussian] [已完结]nbo错误 (1/567) 122ybb 2015-04-24 2015-04-27 12:00:20 by 小范范1989
[Gaussian] 任务提交到服务器后,刚开始计算就停止啦    ( 1 2 ) (18/1518) 阿克飞顿 2015-04-23 2015-04-27 10:04:26 by yuyangzap
[其他] [已完结]P3H3 (0/399) lxk875934997 2015-04-27 2015-04-27 09:19:47 by lxk875934997
[Gaussian] [已完结]【感激涕零求助,在线等】关于设置优化收敛标准的问题 (3/604) xilicui 2015-04-26 2015-04-27 08:34:51 by xilicui
[Gaussian] [已完结]关于小分子电荷计算的方法和基组选择 (1/1164) limoxia 2015-04-25 2015-04-26 15:43:21 by lankadesufei
[Gaussian] [已完结]Natural Transition Orbitals可视化的问题 (8/1619) domilar 2012-10-08 2015-04-26 07:55:26 by 小范范1989
[Gaussian] [已完结]怎么算振动能级? (3/747) alex1127 2015-04-24 2015-04-26 05:26:27 by virtualzx
[Molpro/ ] [已完结]如何实现密度你和基组合普通基组在一起 (4/755) nwwolfchj 2015-04-22 2015-04-25 22:04:02 by 清新俊逸
[其他] [已完结]请问高斯算出来的TD.log文件如何在originaPro里画光谱图? (1/369) fmchtde481 2015-04-24 2015-04-25 22:02:51 by fmchtde481
[Gaussian] [已完结]量化计算配置,求指点及建议 (2/777) youthcould 2013-10-18 2015-04-25 18:01:55 by jyc0711
[Gaussian] [已完结]计算CD峰值比实测值大好几倍,但是趋势是一样的,请问这算拟合的好吗? (0/451) zshanjiang 2015-04-25 2015-04-25 16:11:08 by zshanjiang
[其他] [已完结][关贴]求助2H-MoS2的一个空间群里各原子分子坐标或最好有MS的库模板 (0/1601) currynar 2015-04-24 2015-04-24 23:27:54 by currynar
[Gaussian] [已完结]【感激涕零求助】关于含有Mn原子体系的自旋多重度确认,而且体系计算不成功 (8/2054) alanzxw 2015-04-20 2015-04-24 19:03:28 by gmy1990
[其他] [已完结]cas计算问题    ( 1 2 ) (10/1508) yafang2012 2015-04-22 2015-04-24 15:51:04 by gmy1990
[Gaussian] [已完结]GFPrint 命令 (2/546) xjcumt 2015-04-17 2015-04-24 15:06:39 by xjcumt
[Gaussian] [已完结]如何将linux下的chk文件转成windows下的chk文件 (6/2306) qjklw 2015-04-23 2015-04-24 14:37:16 by qjklw
[Gaussian] gaussian03w优化芳香多胺类npd出现运行停止,求解。 (0/278) 雨也钟声 2015-04-24 2015-04-24 10:56:00 by 雨也钟声
[量化图形 ] [已完结]论文上的分子空间构型怎么复制上去的? (2/623) 453534764 2015-04-23 2015-04-24 07:43:34 by 453534764
[Gamess/ ] [已完结]能量分解的问题,新手,求指导 (0/706) 茗梵 2015-04-23 2015-04-23 16:30:42 by 茗梵
[Gaussian] 量子化学论坛 (0/873) ruanhuapeng 2015-04-23 2015-04-23 14:50:54 by ruanhuapeng
[Gaussian] [已完结]关于能量差的问题 (1/364) crystalzjy 2015-04-23 2015-04-23 12:55:00 by virtualzx
[Gaussian] [已完结]虚频 (3/776) shasha87 2015-04-22 2015-04-23 10:33:04 by brothers
[Gaussian] [已完结]不同方法计算得到的NO+的Mulliken atomic charges结果都不同 (4/1156) yeliya201 2015-04-21 2015-04-23 10:31:57 by brothers
[Gaussian] [已完结]结构优化时,遇到的二面角问题! (1/357) 子夜舞歌 2015-04-23 2015-04-23 10:24:40 by gauss98
[ADF/Dal ] [已完结][关贴]ADF计算金属-频率分析出错 (0/850) wcz2008 2015-04-23 2015-04-23 09:46:06 by wcz2008
[其他] [已完结]求一本外文书籍Relativistic Quantum Chemistry pdf版本,谢谢 (8/743) cylj 2015-04-22 2015-04-23 08:49:17 by cylj
[Gaussian] [已完结]计算正常结束的out文件用gaussview打不开? (4/2760) liujkbenben 2015-04-22 2015-04-23 08:38:56 by chu5263821
[Gaussian] [已完结]gaussian中oniom计算时出现120错误是怎么回事 (2/938) ssyexing 2015-04-22 2015-04-23 08:22:32 by ssyexing
[Gamess/ ] [已完结]“SOC-MCQDPT” GAMESS的自旋轨道耦合计算方法    ( 1 2 ) (19/2247) haoguoyu 2015-01-21 2015-04-22 20:00:40 by blueybz
[Gaussian] [已完结]请问一下Gaussian计算出来的零点相关能单位换算问题 (6/1341) 学员1jLQrR 2015-04-18 2015-04-22 11:30:07 by flour_wheat
[其他] [已完结]求指导 (1/269) yuhua616208 2015-04-21 2015-04-22 08:06:58 by virtualzx
[其他] [已完结]请问论坛里理论化学的各位师兄师姐和老师们我应该怎么准备理论化学的学习 (2/407) 旺财888 2015-04-20 2015-04-22 01:08:10 by jameshzd
[Gaussian] [已完结]由于Gaussian版本问题,读不了以前的chk档怎么办? (6/1708) FDchem638l 2015-01-26 2015-04-21 19:21:26 by 小范范1989
[Gaussian] [已完结]g09w 32bit计算问题 (4/933) xpz0216 2015-04-20 2015-04-21 12:40:34 by 枪下游魂
[Gaussian] [已完结]有没有人做过20个si原子的团簇,毕业设计,高斯09优化的,成功的构型太少,没思路了 (5/847) kiwi4814 2015-04-17 2015-04-21 12:12:55 by kiwi4814
[Gaussian] [已完结]新手求助偶极矩问题 (4/653) JasonLeung 2015-04-18 2015-04-21 09:31:13 by JasonLeung
[Gaussian] [已完结]G09W-64bit (0/925) xpz0216 2015-04-20 2015-04-20 22:17:50 by xpz0216
[量化新手 ] 氢键模拟 (5/940) FoggyEM 2015-04-10 2015-04-20 20:28:05 by rustboy
[Gaussian] [已完结]小白求助怎么更改高斯计算的收敛条件 (6/2278) 挚爱紫金 2015-04-17 2015-04-20 20:01:40 by 挚爱紫金
[Linux应 ] 【求助】请教Gaussian for Win, Unix, Linux不同版本的区别 (4/2523) fengyunb51 2010-12-04 2015-04-20 19:05:00 by xpz0216
[其他] 求助,谁能推荐一些专门写综述的杂志,多谢? (2/308) 孙1986 2015-04-16 2015-04-20 18:33:53 by jameshzd
[Gaussian] 【求助】Gaussian09 并行计算 (14/5966) 泽润东方 2010-11-11 2015-04-20 18:16:44 by xpz0216
[其他] ICQC2015和之后的CB2015 有多少人会去?    ( 1 2 3 ) (102/3026) 枪下游魂 2015-04-01 2015-04-20 17:52:54 by vallen
[Gaussian] [已完结]gaussian计算频率时输出的hessian是那一部分啊    ( 1 2 ) (10/2685) xixi1007 2015-04-09 2015-04-20 14:54:07 by xixi1007
[Gaussian] 【求助】怎样用gaussian输出hessian矩阵的本征向量 (2/739) 瑞拉 2011-04-14 2015-04-20 12:09:57 by xixi1007
[Gaussian] [已完结]关于拉曼光谱计算问题 (2/1777) lishiyi0626 2015-04-13 2015-04-20 11:27:30 by lishiyi0626
[Gaussian] [已完结]高斯基组应用 (0/617) LFK_6953166 2015-04-20 2015-04-20 10:51:19 by LFK_6953166
[其他] [专家] 这段话,戳到理论化学工作者的痛处了 (8/1909) beefly 2015-04-17 2015-04-20 10:27:58 by hakuna
[Gaussian] [已完结][关贴]gaussian 09 ECD计算 如何设置(创建) (0/1307) zgzykxyygp 2015-04-20 2015-04-20 00:59:27 by zgzykxyygp
[量化新手 ] 为什么单重态s1的能量一般都高于相应的T1? (9/2183) 小范范1989 2014-03-22 2015-04-19 19:49:31 by xiongb123456
[其他] [已完结]精确求解的体系 (2/336) 李娟蓝精灵 2015-04-18 2015-04-19 14:43:18 by lsloneil
[量化新手 ] [已完结]请问应该如何做单原子的单体优化 (2/574) manning18 2015-04-18 2015-04-19 09:16:52 by chu5263821
[ADF/Dal ] ADF 入门视频 (2/887) 淡在风中的云 2015-04-16 2015-04-18 08:35:24 by 淡在风中的云
[量化新手 ] [已完结]在接赝势原子优化后计算拉曼频率出现错误 刚运行就死    ( 1 2 ) (15/1639) 菜鸟都不算 2015-04-10 2015-04-17 15:38:58 by 菜鸟都不算
[Gaussian] [已完结]请教gaussian09要多看文献多联系。 (0/448) jjuxing 2015-04-17 2015-04-17 10:50:05 by jjuxing
[Gaussian] [已完结]关于Gaussian优化手性Ir络合物赝势基组LANL2dz的使用方法 (1/1080) limaolin0 2014-12-17 2015-04-17 08:51:47 by 小牛车司机
[Gaussian] [已完结]可以把fchk文件转换成chk文件吗? (1/741) jiangxia0909 2015-04-16 2015-04-16 23:11:52 by beefly
[Linux应 ] [已完结][关贴]无法切换到root用户 (0/1153) 迷茫的小飞侠 2015-04-16 2015-04-16 18:33:15 by 迷茫的小飞侠
[Gaussian] [已完结]溶剂化后出现Error on total polarization charges,请问怎么处理 (0/2436) lastzealot 2015-04-16 2015-04-16 17:33:45 by lastzealot
[Turbomo ] [已完结]orca计算出错 (0/1152) 丁小凡 2015-04-16 2015-04-16 17:28:16 by 丁小凡
[NBO/AIM] 精华I【原创】高斯中AIM小结    ( 1 2 3 4 ) (评阅+5) (32/6556) mengfc 2010-01-01 2015-04-16 16:07:37 by ustc
[Gaussian] [已完结]如何固定某个二面角,优化分子其它部分? (4/1213) mengsk 2014-11-28 2015-04-16 14:47:28 by lastzealot
[Gaussian] [已完结]关于高斯振动模式的问题 (1/1914) ytzhjx 2015-04-16 2015-04-16 13:42:15 by 似水流年lz
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