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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
[Gaussian] [已完结]如何从高斯输出文件中分析成键情况 (2/1521) 1160193784 2013-01-01 2013-01-02 08:15:50 by hanzhang
[Gaussian] [已完结]求助两种优化结果是否会不同 (2/236) lltyy 2013-01-01 2013-01-01 21:46:52 by wisdom182
[其他] [已完结]重组能问题 (2/652) sjjnew101 2011-05-02 2013-01-01 16:12:12 by 卒之爱
[Molpro/ ] [已完结]自选轨道耦合计算出错怎么办 (0/398) liuhui123456 2013-01-01 2013-01-01 10:02:32 by liuhui123456
[其他] [已完结]求助此表格的数据来源方法 (1/244) meihaohuiyi 2012-12-28 2012-12-31 15:00:27 by virtualzx
[Gaussian] [已完结]gaussian09安装求助， (1/564) 172304 2012-12-31 2012-12-31 14:19:45 by gengle
[Linux应 ] [已完结]boot priority里边只有这几个选项，请问我的主板支持u盘启动么/ (5/1707) 寒雨人生 2012-06-02 2012-12-31 13:52:26 by gengle
[Gaussian] [已完结]化学键重叠布居数分析中的负值问题 (3/1276) wanghanlu 2012-12-27 2012-12-30 19:17:34 by sobereva
[NBO/AIM] [已完结]NBO分析分子内氢键 (5/1056) B612 2012-10-20 2012-12-30 13:22:29 by songyunlong
[NBO/AIM] [已完结]BSSE校正后对优化好的构型有影响么？那位高手给解答一下！ (2/450) wofjg2008 2012-11-28 2012-12-30 05:13:27 by sobereva
[Gaussian] [已完结][关贴]求Gaussian03和09 的Linux 64位版本 (0/322) 铁甲威虫 2012-12-29 2012-12-29 18:39:12 by 铁甲威虫
[NBO/AIM] [已完结]NAOMO分析的是MO还是NBO (1/1311) ZJboy 2012-12-29 2012-12-29 18:26:16 by sobereva
[Gaussian] [已完结]【求助】如何用高斯计算超精细耦合常数 (8/3202) ronnie5031 2011-06-17 2012-12-29 16:45:05 by qtx0521
[Gaussian] [已完结]求助B3LYP6-31G频率校正因子文献出处 (1/649) tangzhoushuo 2012-12-26 2012-12-29 12:54:52 by youji
[Gaussian] [已完结]计算双自由基体系 (5/1534) dreamyeye 2012-04-22 2012-12-29 12:47:45 by star2010
[Gaussian] [已完结]Gaussian 03 test589 (1/313) vigaryang 2012-12-27 2012-12-29 10:56:07 by Jasminer
[Gaussian] [已完结]怎么求高斯输出文件-重叠矩阵-哈密顿矩阵的 (1/515) damao4361556 2012-12-27 2012-12-28 16:37:41 by zhou2009
[Gaussian] [已完结]高手生物高分子（biopolymer）的结构图 (3/717) phbgp 2012-12-27 2012-12-28 10:38:08 by lazierboy
[Gaussian] [已完结]两个片段对接几种不同构型优化出的能量差多少可认为是忽略呢（构型上不是差很远） (2/342) 夏天的娃 2012-12-26 2012-12-28 10:06:16 by 夏天的娃
[Gaussian] [已完结]求助通过量子计算怎么看出是(LE)态和（TICT) 态 (2/862) wei_99 2012-12-19 2012-12-28 09:25:47 by wei_99
[Gaussian] [已完结]不同软件，怎么结构还能不一样的？ (1/308) lltyy 2012-12-27 2012-12-28 04:20:56 by zhangmt
[ChemOff ] [已完结]请问GaussView里话的分子Schlegel图怎么能弄成3D的？ (2/499) shiyley 2012-12-20 2012-12-28 04:18:10 by shiyley
[Gaussian] [已完结]gaussian计算出错 (1/517) vigaryang 2012-12-27 2012-12-28 01:24:46 by 原来是梦8804
[Gaussian] [已完结]优化苯之后，chk打不开，该怎么办 (6/850) kexue001 2012-12-27 2012-12-27 20:45:45 by lltyy
[Gaussian] [已完结]QST3 结果分析 (6/1108) DHY19860208 2012-12-14 2012-12-27 11:08:48 by hdlzy2008
[Gaussian] [已完结]高斯结构优化时的，程序是如何规定最大优化骤 (5/1111) 刘志凌 2012-12-11 2012-12-27 09:35:45 by 春雨飞飞
[Gaussian] [已完结][关贴]求助Atoms in 1 fragments were given but there should be 2。看哪些资料 (0/874) 萱月琪琪 2012-12-20 2012-12-26 20:40:28 by 萱月琪琪
[Gaussian] [已完结]过渡态 (9/464) cj陈娇 2012-12-26 2012-12-26 17:51:56 by cj陈娇
[Gaussian] [已完结]gaussian 09 IRC 只算了一个点就正常结束了 (7/1457) xylv0929 2012-12-26 2012-12-26 15:39:16 by luosizuo
[Gaussian] [已完结]考虑溶剂化效应PCM对电荷分布的影响，如何设置关键词 (1/400) KLMM 2012-12-24 2012-12-26 14:25:46 by gengle
[Gaussian] [已完结]内坐标固定部分二面角优化，提示Diagonalization in DiagDN failed. (8/2609) kathy2008 2012-12-25 2012-12-26 13:42:20 by kathy2008
[Gaussian] [已完结]混合基组写法 (6/1091) kent1022 2012-12-25 2012-12-26 10:19:00 by kent1022
[Gamess/ ] [已完结]找不到gamess输出文件 (1/526) kedaibiao30 2012-12-25 2012-12-26 09:02:02 by jianqin
[Gaussian] [已完结]求助关于审稿人提出B3LYP方法不可靠的问题 (7/1303) Rosk 2012-12-22 2012-12-26 08:45:49 by yanrding
[Gaussian] [已完结]关于两分子间弱相互作用力的结合能的一些疑问 (3/889) wofjg2008 2012-12-21 2012-12-25 16:28:18 by 夏天的娃
[Gaussian] [已完结]求助关于C60的UV-VI吸收光谱计算 (5/1681) lozai 2012-12-22 2012-12-25 09:22:11 by wang_dan1990
[其他] [已完结]有关振动能级一些问题 (2/367) 一树鸟语 2012-12-19 2012-12-25 08:53:44 by 一树鸟语
[Gaussian] [已完结][关贴]gaussian计算ecd光谱，请帮忙看一下计算为何停止了？ (1/354) danyingrongyue 2012-12-24 2012-12-25 07:53:37 by czyzsu
[Gaussian] [已完结]关于gaussian计算中Polarizability (0/1256) mikesnow 2012-12-24 2012-12-24 19:27:21 by mikesnow
[NBO/AIM] [已完结]AIM结果！ (2/439) zm_tbw 2012-12-21 2012-12-24 15:59:11 by zm_tbw
[ADF/Dal ] [已完结]怎么用dalton计算静电场下的分子偶极距 (0/309) zhangyujin 2012-12-21 2012-12-24 15:22:32 by zhangyujin
[Gamess/ ] [已完结]GAMESS输出文件中的键级怎么计算？ (0/215) 素年锦时111 2012-12-23 2012-12-24 14:56:36 by 素年锦时111
[其他] [已完结]barrierless (0/280) 312080310 2012-12-24 2012-12-24 14:54:12 by 312080310
[Gaussian] [已完结]高斯09 BOMD 计算能量守恒差怎么能办？    ( 1 2 ) (19/1387) luosizuo 2012-12-16 2012-12-24 14:04:35 by luosizuo
[Gaussian] [已完结]自由基反应 (5/501) lei234 2012-12-18 2012-12-24 10:13:42 by lei234
[Gaussian] [已完结]关于计算Mulliken重叠布局数的问题 (2/1069) 食品工艺学 2012-12-19 2012-12-23 22:39:37 by lxhlxh052c
[Gaussian] [已完结]高斯计算时假设分子在什么温度下？ (9/1996) 日光倾城echo 2012-12-21 2012-12-23 22:11:01 by gengle
[Gaussian] [已完结]哪位有g09溶液荧光的例子发我一份。 (1/324) lplunanjing 2012-12-19 2012-12-23 21:49:57 by beefly
[其他] [已完结]相关能 (1/266) 767550995 2012-12-23 2012-12-23 21:39:55 by 独唱团
[Gaussian] [已完结]高斯可以计算吸附能吗？ (2/3312) liuqun 2012-12-17 2012-12-23 17:53:44 by wangsihang
[量化新手 ] [已完结]分子模型如何构建 (1/591) dongmaojin 2012-12-15 2012-12-23 17:22:46 by gmy1990
[Gaussian] [已完结]求有b3lyp/6-31G基组红外频率校正因子的外文文献一篇 (0/447) tangzhoushuo 2012-12-13 2012-12-23 13:12:07 by tangzhoushuo
[量化图形 ] [已完结][关贴]求助高手 (0/221) chiweijie 2012-12-18 2012-12-23 13:06:18 by chiweijie
[Gaussian] [已完结]应该分析哪个原子额，可追加金币 (1/278) wynli 2012-12-19 2012-12-23 13:03:33 by 贰麻子
[其他] [已完结]polyrate (1/611) cj陈娇 2012-12-20 2012-12-23 13:01:58 by arsc
[Gaussian] [已完结]IRC (8/791) lei234 2012-12-20 2012-12-23 10:03:21 by lei234
[ChemOff ] [已完结]急需以下三个分子的晶体结构，好心人帮帮忙！！ (2/473) daidai~ 2012-12-22 2012-12-23 00:45:26 by xuxj
[Gaussian] [已完结]中间体和过渡态状态点 (4/1275) zhoulm338 2012-12-19 2012-12-22 22:13:04 by wangsihang
[Gaussian] [已完结]引用纯密度泛函方法M06L的写法 (2/759) ZJboy 2012-12-21 2012-12-22 20:44:30 by ZJboy
[Gaussian] [已完结]频率计算 (5/511) duweiyuan 2012-12-18 2012-12-22 18:16:17 by duweiyuan
[Gaussian] [已完结]过渡态搜索显示Berny optimization.再没有反应了。 (5/1298) herarysara 2011-07-11 2012-12-22 13:20:59 by 广丽杨
[Gaussian] [已完结][关贴]Gaussview5 打开多个文件闪退问题 (3/2022) G09QC 2012-12-19 2012-12-22 01:07:17 by G09QC
[Gaussian] [已完结]IRC (4/504) lmingshu 2012-12-18 2012-12-21 17:41:22 by wangsihang
[Gaussian] [已完结]International Journal of Quantum Chemistry 2013年的文章能下载吗 (4/404) exabyss916 2012-12-20 2012-12-21 13:18:54 by emilyoyang
[Gaussian] [已完结]最高占据轨道分布 Gaussian (3/1153) yanruo1990 2012-12-19 2012-12-21 10:14:12 by lingzg2007
[Gaussian] [已完结]DFT计算遇到accidental degeneracy怎么处理 (3/582) wavepku 2012-12-15 2012-12-20 13:42:21 by wangf44
[其他] [已完结]由C24H16推测可能的分子结构 (0/328) wyg_cumt 2012-12-20 2012-12-20 10:31:56 by wyg_cumt
[Gaussian] [已完结]Gaussian 03 入门教程 (1/553) wenzhang123 2012-12-19 2012-12-20 09:39:56 by 974358979
[Gaussian] [已完结]G2MP2计算生成焓，误差很大，不知道是不是推算方法有问题，请高手帮忙！    ( 1 2 ) (14/1823) alexwpch 2012-12-18 2012-12-20 09:05:12 by alexwpch
[Gaussian] [已完结]高斯出错 (6/1218) wzq70402 2012-12-17 2012-12-19 22:01:24 by wang_dan1990
[量化新手 ] [已完结]castep做吸附分子的添加 (4/927) 奇奇猪 2012-12-18 2012-12-19 21:51:43 by 奇奇猪
[其他] [已完结]重组能与介电常数 (3/748) jiyananjida 2012-12-13 2012-12-19 20:28:07 by lihb734
[已完结]Gaussian计算拉曼光谱 (6/3471) chdx0618 2012-07-14 2012-12-19 17:48:22 by wisdom182
[其他] [已完结]现在有的文献中支持信息是MPEG的视频格式？是拿什么软件计算和制作的呢？？ (1/431) 南飞探 2012-12-18 2012-12-19 10:11:07 by 南飞探
[Gaussian] [已完结]双粒子或多粒子体系的构型优化收敛很慢怎么办? (5/593) jjww0001 2012-12-18 2012-12-19 08:49:05 by jjww0001
[Gaussian] [已完结]fchk 问题 (8/1186) lei234 2012-12-17 2012-12-18 18:46:28 by lei234
[其他] [已完结]求助 (1/241) cj陈娇 2012-12-18 2012-12-18 15:14:16 by cj陈娇
[Gaussian] [已完结]请问 Gaussian03单机版现在要多少钱？ (1/428) 风雪江山乱 2012-12-17 2012-12-18 09:07:59 by jjww0001
[Gaussian] [已完结]求教分子轨道系数的计算 (3/1763) yueronly12 2012-12-16 2012-12-18 09:00:14 by zhou2009
[Gaussian] [已完结][关贴]如何做氨基酸残基稳定过渡态后的过渡态结构优化？ (3/856) schalke 2012-12-12 2012-12-18 09:00:10 by schalke
[Molpro/ ] [已完结]哪位高手有Intermolecular interactions:这本书？ (5/678) 906980368 2012-02-10 2012-12-18 06:05:10 by jjww0001
[量化新手 ] [已完结]求氢键结合数据 (8/1516) dqllj2000 2012-07-06 2012-12-18 05:53:21 by wei_99
[Gaussian] [已完结]如何根据电子密度差Δρ的cub文件定量描述某个原子在某方向的极化程度 (1/218) lmyiop 2012-12-17 2012-12-18 01:04:34 by sobereva
[Gaussian] [已完结]同样基础，不同多重度下，有的能优化，有的出现错误 (6/1743) lrenliming 2012-12-14 2012-12-18 00:40:54 by lrenliming
[Gaussian] [已完结]求助，计算旋转能垒 (1/505) loganhxl 2012-12-17 2012-12-17 23:27:58 by lzjhaoren
[Gaussian] [已完结]光催化机理计算    ( 1 2 ) (13/2760) lei234 2012-12-10 2012-12-17 21:09:04 by lei234
[Gaussian] [已完结]奇怪，优化不收敛没有告诉什么原因 (0/340) ryxiao 2012-12-17 2012-12-17 20:53:27 by ryxiao
[Gaussian] [已完结]跑高斯磁盘空间不足 (1/1053) lplunanjing 2012-12-17 2012-12-17 20:11:44 by wuy069
[Molpro/ ] [已完结]multi 能量收敛，ROHF不收敛 (1/696) luqing6879 2012-12-17 2012-12-17 14:38:49 by fmklz
[Gaussian] [已完结]Gaussian计算出的正逆反应速率常数问题 (2/1035) zhoulm338 2012-12-13 2012-12-17 14:11:02 by wswork
[Gaussian] [已完结]新人简单问题，希望有大神解答 (4/485) sweety0807 2012-12-16 2012-12-17 13:42:36 by luosizuo
[Gaussian] [已完结]请大家指导一下苯炔这个结构用gauss view怎么画，谢谢！ (0/753) 日光倾城echo 2012-12-16 2012-12-16 19:43:45 by 日光倾城echo
[Gaussian] [已完结]如何判断物质哪个位点最容易跟另外一个分子反应 (4/1578) qbaiyi 2012-12-14 2012-12-16 18:06:58 by aywater
[Gaussian] [已完结]高斯计算分解反应时优化后的两个产物之间是否存在相互影响 (0/416) manester52 2012-12-16 2012-12-16 14:21:09 by manester52
[Gaussian] [已完结]输入文件的错误 (4/510) 铁甲威虫 2012-12-15 2012-12-16 11:54:10 by 铁甲威虫
[Gaussian] [已完结]二氟化氢离子的结构怎么画 (1/4135) liuwenfang 2012-12-11 2012-12-16 11:38:35 by huilaoshu999
[Gaussian] [已完结]过渡态 不收敛 (6/732) B612 2012-12-14 2012-12-16 10:10:13 by B612
[Gaussian] [已完结]求助苯炔的计算问题，如何计算苯炔的最优结构以及电荷密度。 (7/1193) 日光倾城echo 2012-12-13 2012-12-14 21:16:12 by 日光倾城echo
[Molpro/ ] [已完结]请问molpro加电场的问题 (1/426) hdh912 2012-12-12 2012-12-14 17:00:22 by fatpig8832
[Gaussian] [已完结]我这个输入文件对不对呀，求指教 (1/338) wynli 2012-12-13 2012-12-14 15:21:06 by ZZU2011
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