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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] 常年博士招收(双一流，工科) tammmmm 2026-01-17 刚刚
[HyperCh ] [已完结]如何设置参数使NEB方法寻找的路径达到收敛 (1/856) wangcui2011 2013-05-04 2013-05-04 11:56:49 by yanrding
[ADF/Dal ] [已完结]ADF电荷多重度的设置 (4/811) 一抹秋红 2013-04-23 2013-05-04 11:15:39 by 一抹秋红
[其他] [已完结]简并轨道之间会有光吸收吗 (2/627) chenxiankai 2013-05-03 2013-05-04 10:04:50 by agent99
[Gaussian] [已完结]高斯G3计算中出现问题？诉求解决，，， (0/271) 1175780291 2013-05-03 2013-05-03 21:07:21 by 1175780291
[Gamess/ ] [已完结]FMO 方法计算时DDI 报错 (2/498) CMLY 2013-05-03 2013-05-03 17:26:42 by CMLY
[Gamess/ ] [已完结]用gamess计算如何避免在磁盘中存储呢 (6/1175) jiephoebe 2013-04-10 2013-05-03 16:08:53 by jianqin
[Gaussian] [已完结]频率计算老是出错 (0/575) yanruo1990 2013-05-03 2013-05-03 15:37:42 by yanruo1990
[Gaussian] [已完结][关贴]gaussian。gamess中B3LYP-XDM方法如何实现 (0/290) jiephoebe 2013-05-03 2013-05-03 15:20:29 by jiephoebe
[Gaussian] [已完结][关贴]没有过渡态的反应速率常数如何计算？ (1/1453) nnipp 2013-05-01 2013-05-03 12:40:27 by yanrding
[Gaussian] [已完结]NBO计算出来的HOMO-LUMO我在opt+fre计算完成后得到的HOMO-LUMO数值不同怎么回事？ (0/677) 萱月琪琪 2013-05-03 2013-05-03 11:37:55 by 萱月琪琪
[量化图形 ] [已完结]molden 如何查看拉曼峰对应的振动模式啊？ (0/2503) gaokaige88 2013-05-03 2013-05-03 10:45:24 by gaokaige88
[Gaussian] [已完结]离子型有机化合物如何运用周期性边界条件 (0/238) 飞天熊 2013-05-02 2013-05-03 09:25:03 by 飞天熊
[ADF/Dal ] [已完结]基于同一结构不同程序转化后的到的坐标不一样？求解...    ( 1 2 ) (10/730) 迷茫的小飞侠 2013-04-28 2013-05-02 16:46:47 by 迷茫的小飞侠
[Gaussian] [已完结]求文献中一段话的意思 (5/653) mengfc 2013-05-01 2013-05-02 14:52:44 by lihb734
[ADF/Dal ] [已完结]急求ADF最新 license (0/598) chengy1008 2013-05-02 2013-05-02 09:49:57 by chengy1008
[其他] [已完结]有哪些关于量子化学数值计算方法的教材 (3/1158) lmyiop 2013-05-01 2013-05-02 04:06:10 by yongleli
[Gaussian] [已完结]同位素标记的氘代乙酸的输入文件 (1/551) tuzi198711 2011-08-06 2013-05-01 18:40:09 by xt_llw
[Gaussian] [已完结]高斯算双原子分子替换同位素后，核振动能为零，怎么办？ (1/381) 双胜街 2012-07-15 2013-05-01 18:36:31 by xt_llw
[Gaussian] [已完结]高斯输出文件 (1/481) LynSong 2013-05-01 2013-05-01 17:25:25 by stalart
[Gaussian] [已完结]求C22富勒烯坐标 (2/347) mengfc 2013-04-28 2013-05-01 14:53:31 by mengfc
[Molpro/ ] [已完结]请教molcas中caspt2结果分析 (3/1340) major016 2013-04-15 2013-05-01 00:21:23 by beefly
[其他] [已完结]MD计算中FIELD文件包含的参数 (7/581) ddwy 2013-02-22 2013-04-30 13:50:35 by ddwy
[Gaussian] [已完结][关贴]给个用cyclone云计算解决gaussian计算问题的实例? (0/214) zdpp 2013-04-28 2013-04-30 10:57:21 by zdpp
[量化新手 ] [已完结]弱弱的问一道题 (2/433) zdstf 2013-04-29 2013-04-30 01:45:46 by yongleli
[Gaussian] [已完结]结构优化，频率,gaussian运行后自动停止了，是什么问题？谢谢！ (1/862) 梦琪天堂 2013-04-29 2013-04-29 20:10:36 by stalart
[Gaussian] [已完结]frozen phonon method (1/609) 伶仃未了 2013-04-28 2013-04-28 21:31:46 by lihb734
[Gaussian] [已完结]Error termination request processed by link 9999，如何解决 (6/2092) LinaInverse 2012-01-05 2013-04-28 13:16:02 by yypcnbe
[其他] [已完结]zeta 值负一千多是咋回事啊 (1/695) qzdenghua 2013-04-26 2013-04-28 11:10:49 by qzdenghua
[Gaussian] [已完结]LUMO能级测定 (1/1629) aqyzgsab 2013-04-27 2013-04-28 10:18:45 by truelove
[Gaussian] [已完结]菜鸟问题：怎么利用轨道系数得出电子密度 (7/721) 飞鸟知世 2013-04-22 2013-04-27 12:23:12 by 飞鸟知世
[Gaussian] [已完结]寻找过渡态 (6/897) wodeganjue 2013-04-26 2013-04-27 11:14:21 by wodeganjue
[其他] [已完结]Polyrate计算速率常数的结果与实际差的数量级太多，怎么办？ (4/1392) datouwa 2013-04-05 2013-04-27 10:53:10 by sduzhaoyyang
[Gaussian] [已完结]激发态优化 td cis opt计算求助关键词命令行 总是914死掉 (0/483) geyangkangle 2013-04-27 2013-04-27 10:41:43 by geyangkangle
[Gaussian] [已完结]如何查看IR，Roman谱图中的振动峰的振动模式 (2/1802) cug_zhang 2013-04-26 2013-04-27 10:38:35 by xyz7819227
[Gaussian] [已完结]优化二面角问题 (1/308) 119243775 2013-04-27 2013-04-27 10:24:41 by xzz1007
[Gaussian] [已完结]命令相似，结果相差甚远 (0/181) 小窗夜梦 2013-04-27 2013-04-27 09:01:52 by 小窗夜梦
[Gaussian] [已完结]固定一个键长的同时 扫描二面角？    ( 1 2 ) (11/2621) ludeng 2012-04-10 2013-04-27 07:32:05 by xzz1007
[量化新手 ] [已完结]编写wavepacket propagation 求助 (2/365) scpchaos 2013-04-25 2013-04-27 03:50:29 by agent99
[Gaussian] [已完结]gassian 不能运行 permission denied (5/1052) qingeraaa 2013-04-24 2013-04-26 16:08:47 by yanrding
[Gaussian] [已完结]如何判断电子态 (9/2770) nwwolfchj 2012-04-05 2013-04-26 13:42:52 by zhouwohua
[Gamess/ ] [已完结]gamess 方法中的FMO方法报错求助 (0/341) CMLY 2013-04-26 2013-04-26 10:13:04 by CMLY
[Gaussian] [已完结]求高手帮忙看 gaussion输出文件 (2/822) minifish 2011-07-21 2013-04-26 09:57:42 by xyz7819227
[其他] [已完结]关于审稿意见 (7/802) x7511413 2013-04-25 2013-04-26 09:14:27 by jiameiye
[Gaussian] [已完结]IRC反应物，生成物问题 (5/1121) 119243775 2013-04-24 2013-04-26 08:33:28 by xzz1007
[Gaussian] [已完结][求助]有关寻找过渡态 (4/672) hlq3175 2013-03-23 2013-04-26 08:22:24 by hlq3175
[Gaussian] [已完结]g09溶剂效应 (5/700) 笨笨熊2号 2013-04-23 2013-04-25 14:50:01 by marson
[其他] [已完结]求问分子之间静电力和色散力跟pauli不相容的关系？ (0/186) wang-lf09 2013-04-25 2013-04-25 11:35:19 by wang-lf09
[Gaussian] [已完结]谁能帮我找到NaC222Na的晶体结构的gjf文件，诚求 (6/732) wangjiangmin 2013-04-23 2013-04-25 09:48:41 by zhangmt
[量化新手 ] [已完结]如何计算分子轨道中原子所占的成分？？ (6/1513) angel2826 2013-04-24 2013-04-25 09:25:26 by maynard
[Molpro/ ] [已完结][关贴]势能面 (0/959) 何缔 2013-04-24 2013-04-24 21:02:20 by 何缔
[Gaussian] [已完结]小白求助 (0/218) 神deng呐 2013-04-24 2013-04-24 18:04:48 by 神deng呐
[Gaussian] [已完结]请教几个关于DSSE的问题? (1/399) 风雪江山乱 2013-04-24 2013-04-24 17:14:20 by lihb734
[Gaussian] [已完结]103错误求助 (1/427) 小窗夜梦 2013-04-23 2013-04-24 14:41:49 by marson
[Gaussian] [已完结]计算报错 Excessive mixing of frozen core and valence orbitals如何解决 (2/1271) qwerasdf2783 2013-04-23 2013-04-24 14:07:13 by qwerasdf2783
[Gaussian] [已完结]Gaussian求助 (5/557) liping888 2013-04-17 2013-04-24 13:09:13 by zhouwohua
[Gaussian] [已完结][关贴]请退还金币 (0/200) CKX 2013-04-24 2013-04-24 12:40:09 by CKX
[ChemOff ] [已完结]ChemBio3D Ultra 11.0 (0/1223) sjc947440689 2013-04-23 2013-04-23 21:21:36 by sjc947440689
[其他] [已完结]文献 (0/191) ivylxjlove 2013-04-23 2013-04-23 20:38:36 by ivylxjlove
[Gaussian] [已完结]gaussian 计算得到的荧光光谱选择其最大发射光谱是看f最大对应的吗？    ( 1 2 ) (14/4032) xcyqyz5233 2011-07-26 2013-04-23 17:44:48 by hkai80
[Semi-em ] [已完结]求ZENER编的ZINDO软件 (2/717) truelove 2013-04-08 2013-04-23 16:18:41 by truelove
[Gaussian] [已完结]GaussView.v5.08 打开用G09算出的chk文件但不能看MO (1/949) 小热胖胖 2013-04-22 2013-04-23 13:01:32 by lg1976727
[Gaussian] [已完结]TD计算吸收荧光 (2/462) DHY19860208 2013-04-21 2013-04-23 10:15:31 by DHY19860208
[量化新手 ] [已完结]高斯频率计算结果怎么看 (2/351) qiaodan1029 2013-04-22 2013-04-23 10:11:26 by qiaodan1029
[Linux应 ] [已完结]求助GAUSSIAN软件包里面关于CI的公式 (6/598) 王小抠儿 2013-04-20 2013-04-22 16:34:15 by coolrainbow
[其他] [已完结]求tinker高手啊！！！固定优化问题！！！！！ (0/229) xzz1007 2013-04-22 2013-04-22 16:08:06 by xzz1007
[Gaussian] [已完结]高斯计算的理论值和实验值差很多 怎么解决？ (4/1400) zyhappy 2013-04-14 2013-04-22 11:47:39 by zyhappy
[量化图形 ] [已完结]频率分析的单位 (0/343) xxjiang 2013-04-22 2013-04-22 09:32:27 by xxjiang
[NBO/AIM] [已完结]NBO计算输出结果中的各个结构片段是怎样确定的？    ( 1 2 3 ) (20/3183) vigaryang 2011-08-07 2013-04-22 07:02:26 by 312080310
[Gaussian] [已完结]irc问题 (4/554) 119243775 2013-04-20 2013-04-21 21:22:30 by stalart
[Gaussian] [已完结]Def2系列的基组 (1/2064) yuyin2008 2013-04-21 2013-04-21 21:04:33 by yuyin2008
[Gaussian] [已完结]金属配合物的Jahn-Teller 问题 (0/239) tanghao86 2013-04-21 2013-04-21 20:27:04 by tanghao86
[Gaussian] [已完结]关于原子的杂化类型    ( 1 2 ) (11/2230) suosuosky 2011-05-31 2013-04-21 18:10:25 by quantumor
[Gaussian] [已完结]NBO计算输出文件相关解释，帮帮忙。。。 (0/412) 312080310 2013-04-21 2013-04-21 14:16:20 by 312080310
[ADF/Dal ] [已完结]ADF输入文件中，可以直接人为指定对称性吗？ (2/525) 素年锦时111 2013-04-20 2013-04-21 14:10:06 by 素年锦时111
[Gaussian] [已完结][关贴]求gaussview5.0.9 (3/1726) 312080310 2013-04-18 2013-04-21 13:25:31 by wangkj
[Linux应 ] [已完结]Linux下优化几何结构,断电后，继续优化问题 (2/447) hanlh 2013-04-19 2013-04-21 11:42:10 by stalart
[Gaussian] [已完结]g09中pcm溶剂效应怎么处理混合溶剂 (2/518) aiolia867 2013-04-19 2013-04-21 11:16:17 by stalart
[Gaussian] [已完结]分子静电势问题，大神进来帮忙看看 (7/1684) xyz7819227 2013-01-23 2013-04-21 11:14:29 by ZJboy
[Gaussian] [已完结]关于氨水溶液问题 (1/340) zytcjx 2013-04-20 2013-04-21 09:35:46 by stalart
[量化新手 ] [已完结]求SIESTA中使用的Ti元素的PAO.Basis和赝势 (0/296) wybdut 2013-04-21 2013-04-21 09:10:44 by wybdut
[量化新手 ] [已完结]两个产物的能量之和比过渡态要高如何解释吗？ (8/2567) jianqin 2013-04-19 2013-04-21 08:04:42 by yongleli
[Gaussian] [已完结]电荷和自旋多重度 (5/2451) wangz00 2013-04-20 2013-04-20 16:34:01 by zhaogaiyun
[Gaussian] [已完结]About: Gaussian计算outersphere的电子转移问题 (3/730) jiangdafa 2013-04-19 2013-04-20 13:09:59 by yongleli
[Gaussian] [已完结]ECD问题 (1/562) wzq70402 2013-04-18 2013-04-20 11:26:42 by wzq70402
[Multiwfn] [已完结]关于静电势的一些设想，大家集思广益 (6/1358) liaibo 2013-04-15 2013-04-20 08:19:29 by yongleli
[Gaussian] [已完结]循环 (2/306) 求知燕子 2013-04-10 2013-04-20 07:44:04 by 求知燕子
[Gaussian] [已完结]高斯输出文件 (7/1918) LynSong 2013-04-08 2013-04-19 21:05:51 by zhouwohua
[Gaussian] [已完结]gaussian halt optimization without error message in out file    ( 1 2 ) (11/1936) szhshuan 2013-04-16 2013-04-19 20:34:39 by zhouwohua
[Molpro/ ] [已完结]量化方法 (0/410) xokcsgy 2013-04-19 2013-04-19 20:00:12 by xokcsgy
[Gaussian] [已完结]优化不收敛 (2/519) 798879443 2013-04-02 2013-04-19 19:37:20 by zhouwohua
[Molpro/ ] [已完结]molpro可以输出Mayer键级吗 (2/531) 素年锦时111 2013-04-19 2013-04-19 14:32:30 by 素年锦时111
[Gaussian] [已完结]gaussian09过渡态优化出现l103错误，求解决 (6/3115) ludeng8710 2012-07-15 2013-04-19 12:16:18 by marson
[Gaussian] [已完结]文档求助 (0/247) 小窗夜梦 2013-04-19 2013-04-19 11:18:53 by 小窗夜梦
[Gaussian] [已完结]高斯计算入门求助 (6/1113) 小窗夜梦 2013-04-18 2013-04-19 10:49:59 by 小窗夜梦
[文章故事] [已完结]theoretical chemistry accounts 怎么样 (2/671) ryxiao 2013-04-19 2013-04-19 01:31:03 by ryxiao
[Gaussian] [已完结]关于高斯09计算电子转移反应的重组能，如何操作~ (0/651) marson 2013-04-18 2013-04-18 21:33:00 by marson
[Turbomo ] [已完结]ORCA跨节点并行问题 (2/981) lsc84 2013-04-17 2013-04-18 20:06:28 by lsc84
[Gaussian] [已完结][关贴]求一计算不同温度压力下热力学性质的自编译程序 (5/653) 111222000 2013-04-17 2013-04-18 17:02:24 by 111222000
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