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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] 2026博士申请求助 压电压电 2026-05-13 刚刚
[其他] [已完结]求助-量化投稿问题 (4/736) ww1987 2013-04-04 2013-04-05 18:44:43 by 飞行鸟
[Gaussian] [已完结]Gaussian 做TD，跃迁态中存在反向跃迁，作何解？（已完结） (0/317) 思雨G十年 2013-04-05 2013-04-05 16:35:49 by 思雨G十年
[Gaussian] [已完结]存在原子转移的分子怎么添加溶剂化效应 (7/1349) shenailin 2011-05-29 2013-04-05 02:21:01 by spearous
[Gaussian] [已完结]请问什么是赝势定义？ (1/536) yangwenpeng 2013-04-04 2013-04-04 22:14:41 by stalart
[Gaussian] [已完结]电子自旋密度对自由基反应的影响 (6/1777) hongjianga 2013-04-03 2013-04-04 19:12:44 by ggdh
[Gaussian] [已完结]gaussian98 Windows安装文件 (2/628) jchenah 2013-04-01 2013-04-03 20:50:20 by jchenah
[Gaussian] [已完结]gaussian L508错误 (4/3307) 轩辕重出江湖 2013-04-02 2013-04-03 19:59:59 by 轩辕重出江湖
[Gaussian] [已完结]计算氮气最高占有轨道适用什么基组？ (1/428) cruier 2013-04-02 2013-04-03 19:18:41 by xyj880506
[Gaussian] [已完结]高斯优化--部分固定 (2/734) 凌夏V艾 2013-04-03 2013-04-03 19:04:40 by xyj880506
[Gaussian] [已完结]IRC跑不下去    ( 1 2 ) (12/1754) ZZU2011 2013-03-29 2013-04-03 11:41:59 by wan323
[Gaussian] [已完结]GaussView中固定坐标 (8/2322) honeypeng 2011-05-12 2013-04-03 08:48:14 by honeypeng
[Gaussian] [已完结]在gaussian view里面没有M06-2x泛函，该怎么办呀？ (9/4778) wangsihang 2013-01-27 2013-04-03 07:40:53 by 游子8921
[ADF/Dal ] [已完结]ADF windows 版求助 (3/1225) 左边8399 2013-01-25 2013-04-03 07:26:15 by wntc
[Gaussian] [已完结]求助，高斯03 (7/574) ztl19780124 2013-03-31 2013-04-02 22:22:29 by ztl19780124
[Gaussian] [已完结]过渡态能垒有合理的范围么？我做的两个能垒都不合理？ (6/2192) zzu7788321 2013-03-31 2013-04-02 20:02:46 by t13340033021
[Gaussian] [已完结]熵和热力学函数 (2/651) skysky112211 2013-03-30 2013-04-02 19:52:46 by skysky112211
[Gaussian] [已完结]计算单晶的荧光发射 (2/416) maizui2003 2013-04-02 2013-04-02 19:40:46 by maizui2003
[Gaussian] [已完结]如何编写PBS作业的脚本？    ( 1 2 ) (14/4141) undergoer 2011-12-12 2013-04-02 19:10:14 by youngfi
[Gaussian] [已完结]紧急求助高斯扫势能曲线（同分子中不同基团之间的距离如何定义） (4/1639) zheyi-1984 2013-01-28 2013-04-02 16:17:15 by zheyi-1984
[Multiwfn] [已完结]ADCH电荷与 Hirshfeld (2/4892) yanrding 2013-04-02 2013-04-02 15:53:53 by sobereva
[其他] [已完结][关贴]非绝热跃迁 (0/618) lizhi8172 2013-04-02 2013-04-02 14:57:28 by lizhi8172
[Gaussian] [已完结]请教Gaussian中一个金属-阳离子体系的charge和spin设定的问题 (4/1849) alexwpch 2012-05-23 2013-04-02 14:39:46 by meteoric30
[Gamess/ ] [已完结]gamess 进行tddft 激发态计算，输入文件怎么编辑 (0/1124) CMLY 2013-03-28 2013-04-02 14:34:18 by CMLY
[Gaussian] [已完结]还原反应机理研究 (0/225) 兔子lizzy 2013-03-29 2013-04-02 14:31:46 by 兔子lizzy
[Gaussian] [已完结]gaussian中怎样根据离解通道分别计算势能曲线 (0/377) kent1022 2013-03-29 2013-04-02 14:31:20 by kent1022
[Gaussian] [已完结]单点能中断 (0/207) wangsihang 2013-04-01 2013-04-02 14:29:46 by wangsihang
[量化图形 ] [已完结][关贴]如何用molden建表面 (0/357) xuelian172 2013-04-01 2013-04-02 14:28:50 by xuelian172
[Multiwfn] [已完结]能否用multiwfn计算重叠布居电荷 (2/888) klaus1987 2013-04-01 2013-04-02 09:27:01 by klaus1987
[Gaussian] [已完结]怎么用高斯计算离子催化作用啊 (2/471) jarry@zyy 2013-04-01 2013-04-02 08:50:43 by jarry@zyy
[Gaussian] [已完结]BSSE校正中 片段2的变化如何改写 (8/2163) daniel009 2011-12-18 2013-04-02 08:00:33 by lingdiao
[量化新手 ] [已完结]关于BMC-CCSD方法公式中的解读 (0/517) hp713747 2013-04-01 2013-04-01 22:34:11 by hp713747
[Gaussian] [已完结]激发态错误 (1/403) yuzhihe 2013-04-01 2013-04-01 21:02:24 by stalart
[Gaussian] [已完结]gaussian基组问题 (9/1503) sjc947440689 2013-03-31 2013-04-01 20:15:36 by sjc947440689
[Gaussian] [已完结]高斯输入文件中b97-d (0/463) 0419xuhao 2013-04-01 2013-04-01 15:19:16 by 0419xuhao
[Gaussian] [已完结]【求助】高斯09中B97D和wB97XD有什么区别？ (1/1905) zky322003 2013-04-01 2013-04-01 13:48:32 by stalart
[Gaussian] [已完结]急求g98unix版本 (8/784) 望天定远 2011-05-24 2013-04-01 12:51:30 by jchenah
[Molpro/ ] [已完结]激子耦合 (2/2343) maizui2003 2013-03-26 2013-03-31 18:27:06 by maizui2003
[Gaussian] [已完结][关贴]如何计算团簇VDE以便与光电子能谱实验的VDE对比 (9/1887) Aari123 2013-03-22 2013-03-31 14:28:37 by 伟明
[Gaussian] [已完结]如何得到指定原子上的电荷密度差 (7/2219) nnipp 2013-03-29 2013-03-31 13:12:23 by nnipp
[Gaussian] [已完结]FeO+ 的第一激发态的分子光谱 (4/736) dudulove 2013-03-02 2013-03-31 12:31:36 by dudulove
[HyperCh ] [已完结]请教hyperchem调用gaussview和Spartan格式问题 (1/953) tongling921 2012-03-06 2013-03-31 06:51:37 by sjc947440689
[其他] [已完结]预算3万，大家帮忙推荐下什么样的配置比较适合量化计算？ (1/385) alix 2013-03-29 2013-03-30 19:12:40 by scx235
[Turbomo ] [已完结]请问ORCA2.9安装之后运行有如下错误怎么解决 (1/644) wanghanlu 2013-03-29 2013-03-30 17:51:51 by wanghanlu
[Gaussian] [已完结]scan同时能否进行布局分析 (4/733) kent1022 2013-03-28 2013-03-30 16:38:59 by kent1022
[NBO/AIM] [已完结]NBO中极化数据怎么读 (2/440) wynli 2013-03-28 2013-03-30 16:37:15 by wynli
[Gaussian] [已完结]scan出错 (4/492) 119243775 2013-03-29 2013-03-30 16:24:43 by 119243775
[Molpro/ ] [已完结]state 1,1 等表示什么意思 (3/952) lihao_1990 2013-03-13 2013-03-30 16:22:07 by ggdh
[Gaussian] [已完结]分子振动频率大小能说明什么 (1/2670) 晨曦2009127 2013-03-29 2013-03-29 21:24:11 by 铁甲威虫
[Gaussian] [已完结]含锡化合物的计算基组选择 (3/890) gaffer 2013-03-27 2013-03-29 20:45:21 by sculhf
[Gaussian] [已完结]循环 (1/287) 求知燕子 2013-03-29 2013-03-29 17:08:33 by zhaogaiyun
[其他] [已完结]“acceptor nucleophile”是什么意思 (0/309) lmyiop 2013-03-28 2013-03-29 16:30:37 by lmyiop
[Gaussian] [已完结]BOMD波动值大的原因 (0/267) 晨曦2009127 2013-03-29 2013-03-29 16:29:33 by 晨曦2009127
[Gamess/ ] [已完结][关贴]gamess势能面扫描 (0/325) jiephoebe 2013-03-29 2013-03-29 16:24:17 by jiephoebe
[Gaussian] [已完结]gaussian中NBO计算出现的问题    ( 1 2 ) (10/2031) 萱月琪琪 2013-03-29 2013-03-29 11:14:57 by 萱月琪琪
[Gaussian] [已完结]先固键长进行构象优化再找过渡态的问题 (4/1176) luyang_982 2013-03-25 2013-03-29 10:38:56 by jarry@zyy
[Gaussian] [已完结]关于高斯计算的td文件的chk文件无法打开的问题，求助啊~~ (2/1070) 小樊子 2013-03-26 2013-03-29 10:06:25 by 小樊子
[Gaussian] [已完结]用TDDFT优化激发态 l914 错误，怎么解决啊？ (6/1896) vallen 2011-06-21 2013-03-29 07:55:50 by 312080310
[Gaussian] [已完结]求书《Exploring Chenmistry with Electronic Structure Methods》 (5/1130) fhqwfn123 2011-04-20 2013-03-29 06:29:26 by wei_99
[Gaussian] [已完结]高斯09荧光计算 (5/1533) 461018249 2011-07-11 2013-03-28 21:13:37 by zhangmt
[Multiwfn] [已完结]MultiWfn做拓扑分析找的CP点的次序问题 (2/516) yanrding 2013-03-28 2013-03-28 17:05:15 by sobereva
[Gaussian] [已完结]新手—高斯仿真红外光谱    ( 1 2 3 4 ) (31/4490) 飞天熊 2013-03-05 2013-03-28 15:45:46 by 飞天熊
[Gaussian] [已完结]高斯计算出错 (6/894) zjx187 2013-03-25 2013-03-28 14:38:07 by stalart
[Gaussian] [已完结]德国马普学会 (0/304) wangsihang 2013-03-28 2013-03-28 11:39:41 by wangsihang
[Gaussian] [已完结]高斯里查看优化后，原子间距离查看 (4/3077) 柳誉 2013-03-27 2013-03-28 07:57:28 by yuyin2008
[HyperCh ] [已完结]hyperchem中的orbital不可用，怎么解决 (0/599) 代号X 2013-03-27 2013-03-27 12:35:37 by 代号X
[Gaussian] [已完结]室温反应的能垒大小 (7/1746) crystalzjy 2013-03-22 2013-03-27 11:10:10 by weiyin1977
[Gaussian] [已完结][关贴]同位素加PCM的输入文件 (1/310) qtx0521 2013-03-27 2013-03-27 10:14:11 by qtx0521
[Gaussian] [已完结]如何从高斯中得到价态。 (7/1892) cr147369 2012-09-25 2013-03-27 07:22:31 by marson
[Gaussian] [已完结]审稿人让做计算比较合理性，如何弄    ( 1 2 ) (10/992) zhaoyxcas 2013-03-25 2013-03-26 19:16:32 by zhaoyxcas
[量化新手 ] [已完结]求助：请帮忙计算一下泛影酸的HOMO和LUMO (1/300) gps_07 2013-03-26 2013-03-26 18:29:27 by gps_07
[Multiwfn] [已完结]绘制“轨道的电子密度差图”，求sobereva专家指导 (2/1031) klaus1987 2013-03-26 2013-03-26 15:47:10 by klaus1987
[其他] [已完结]两次淬火对组织有哪些影响 (1/1630) 刘宏武 2013-03-26 2013-03-26 15:43:18 by dxj890
[Gaussian] [已完结]zero point corrected dissociation 应该怎么计算 (8/1082) mengfc 2013-03-25 2013-03-26 14:11:24 by mengfc
[Turbomo ] [已完结]用CASSCF方法计算双核铜配合物的磁耦合常数输入文件 (1/762) lsc84 2013-03-26 2013-03-26 13:46:17 by lsc84
[Gaussian] [已完结]求DFT有关的研究方向 (5/827) haifengshi 2013-03-25 2013-03-26 11:03:10 by duqian1983
[Gaussian] [已完结]求助相关文献 (0/196) ivylxjlove 2013-03-26 2013-03-26 10:03:09 by ivylxjlove
[量化图形 ] [已完结]PASW 多元线性回归 (0/766) 710925627 2013-03-25 2013-03-25 23:47:49 by 710925627
[量化新手 ] [已完结]关于搜索过渡态！ (8/1268) 懒羊羊Q 2013-03-23 2013-03-25 21:27:14 by 懒羊羊Q
[Gaussian] [已完结]log文件可以看surface吗？ 菜鸟求教。 (4/1051) tianxiawei 2013-03-22 2013-03-25 20:13:23 by gyli
[Gaussian] [已完结]求一种有机材料 (0/201) 飞天熊 2013-03-25 2013-03-25 16:17:13 by 飞天熊
[Gaussian] [已完结]Gaussian计算单点能 (0/1513) wangsihang 2013-03-25 2013-03-25 14:33:45 by wangsihang
[Gaussian] [已完结]求助晶体结构 (0/280) sangym 2013-03-25 2013-03-25 14:31:51 by sangym
[Gaussian] [已完结]能不能找到过渡态？ (4/745) luyang_982 2013-03-23 2013-03-25 12:40:28 by luyang_982
[Gaussian] [已完结]电子态改变 (3/377) 轩辕重出江湖 2013-03-20 2013-03-25 09:48:59 by 轩辕重出江湖
[Gaussian] [已完结]如何让高斯在优化结构时保持其中某个单键不变 (7/2307) yegui808095 2013-02-26 2013-03-25 08:11:58 by ter20
[Gaussian] [已完结]用高斯在加电压的情况下对体系进行优化，并冻结某个键长不变，关键字应该如何写 (4/1418) yegui808095 2013-03-23 2013-03-24 22:00:56 by stalart
[Gaussian] [已完结]几个高斯的基础问题！！！ (3/1298) 黄金比例 2013-03-23 2013-03-24 21:02:08 by sxm2012
[Gaussian] [已完结]求解决 Error termination in NtrErr: (5/1615) 767550995 2013-03-20 2013-03-24 18:28:24 by sxm2012
[Gaussian] [已完结]高斯计算中碰到一个模型问题 (4/1186) zlbabomb 2013-03-19 2013-03-24 17:03:57 by marson
[Gaussian] [已完结]高斯输入文件 (2/722) lynyan 2013-03-20 2013-03-24 09:51:45 by Dsnow1016
[Gaussian] [已完结]Gaussian 运行错误 (4/1448) WN-farseer 2013-01-08 2013-03-23 20:38:27 by wxb711320
[Gaussian] [已完结]自旋多重度 (8/1484) B612 2013-01-10 2013-03-23 20:36:34 by wxb711320
[量化新手 ] [已完结]DND与DNP的区别 (1/2597) 懒羊羊Q 2013-03-22 2013-03-23 18:54:19 by klaus1987
[量化新手 ] [已完结]Dmol (0/220) 艾因死探 2013-03-23 2013-03-23 12:35:32 by 艾因死探
[Gaussian] [已完结]红外与拉曼光谱 (5/891) celine蔡 2013-03-16 2013-03-23 11:12:41 by richyardzi
[Gaussian] [已完结]请问几何优化是不是包括scf优化呀，两者区别是什么呀？ (1/912) 兔子lizzy 2013-03-23 2013-03-23 11:03:07 by xyz7819227
[Gaussian] [已完结]写论文 (1/432) 醉天使123 2013-03-23 2013-03-23 11:01:05 by xyz7819227
[Gaussian] [已完结]高斯输出文件 (8/1507) LynSong 2013-03-20 2013-03-23 08:54:46 by zwbwldzjy
[Gaussian] [已完结]使用B3LYP/cc-pv(T+d)z 基组的输入语法 (0/593) 雨· 2013-03-22 2013-03-22 21:41:49 by 雨·
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