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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] 什么是人一生最重要的？ 瞬息宇宙 2026-02-27 刚刚
[Gaussian] [已完结]HOMO/LUMO转化为标准氢电极电势 (3/3185) 一刀飘雪 2013-01-13 2013-01-29 10:13:08 by 一刀飘雪
[Gaussian] [已完结]求助 亲电反应基组选择 (2/377) mamafanfan 2013-01-10 2013-01-29 09:37:40 by quantumor
[Gaussian] [已完结]gaussian里的CPCM低估反应能垒，校正常数是多少？ (0/289) mengsk 2013-01-29 2013-01-29 09:01:32 by mengsk
[Gamess/ ] [已完结]如果在Gamess-UK基础上装CCP1? (0/366) pizi7880 2013-01-29 2013-01-29 05:18:25 by pizi7880
[其他] [已完结]请问哪些泛函对非共价相互作用描述好 (6/710) haixia689 2013-01-27 2013-01-28 23:55:52 by haixia689
[Gaussian] [已完结]按教程计算分子的发射光谱后，如何做出发射光谱图？？ (5/903) fengyunb51 2013-01-25 2013-01-28 19:40:43 by fengyunb51
[Gaussian] [已完结]高斯跨节点运行 (0/315) wangsihang 2013-01-09 2013-01-28 13:35:59 by wangsihang
[Gaussian] [已完结]计算 (0/215) xiuyang 2013-01-14 2013-01-28 13:35:04 by xiuyang
[其他] [已完结]谁知道铜的自旋轨道耦合系数是多少？？？ (0/718) luckyzly 2013-01-16 2013-01-28 13:34:16 by luckyzly
[Gaussian] [已完结]关于过渡金属配合物的计算文献 (0/536) kexue001 2013-01-09 2013-01-28 13:32:31 by kexue001
[其他] [已完结]连续反应中各步过渡态势垒相近是否说明反应可以在较窄的温度范围内一次性完成 (0/251) manester52 2013-01-26 2013-01-28 13:29:23 by manester52
[ChemOff ] [已完结][关贴]如何用Chem3D建模成片石墨烯 (0/2840) iodine890404 2013-01-28 2013-01-28 12:11:00 by iodine890404
[其他] [已完结]固体材料的功能基团与液体分子间作用 (0/203) adong473 2013-01-28 2013-01-28 10:52:05 by adong473
[Gaussian] [已完结]CCSD(T)计算单点中断之后如何接着算？ (0/535) mscic 2013-01-28 2013-01-28 10:28:09 by mscic
[其他] 初试 学习计算化学 (3/866) 穆_慧_莹 2013-01-25 2013-01-27 21:07:43 by 大东
[Gaussian] [已完结]过渡态 (1/322) cj陈娇 2013-01-14 2013-01-27 09:49:27 by huilaoshu999
[其他] [已完结]有没有密度泛函程序包ParaGauss使用经验的？ (0/337) 苦逼牛逼 2013-01-08 2013-01-27 09:36:26 by 苦逼牛逼
[NBO/AIM] [已完结]NBO输出文件中怎么读极化数据 (0/845) wynli 2013-01-17 2013-01-27 09:34:01 by wynli
[Gaussian] [专家] [已完结]弱问一下gaussian的这个问题是怎么回事？ (0/1872) jiewei 2013-01-17 2013-01-27 09:33:40 by jiewei
[Gaussian] [已完结]氧化还原之后的Alpha 和Beta轨道 (0/230) lixiaoqian12 2013-01-26 2013-01-27 09:29:55 by lixiaoqian12
[Gaussian] [已完结]关于Gaussian 能量的计算 (7/2320) 粉色@心情 2013-01-17 2013-01-27 09:22:14 by 粉色@心情
[其他] [已完结][关贴]请帮忙计算各原子对前沿轨道的贡献和Fukui指数 (0/502) 爱在中国 2013-01-23 2013-01-26 21:58:05 by 爱在中国
[其他] [已完结]谁知道Fe2O3不同构型之间的区别，急急急，谢谢了 (0/187) Lzp425496024 2013-01-17 2013-01-26 21:57:32 by Lzp425496024
[Multiwfn] 文件名大小写问题 (0/364) t13340033021 2013-01-25 2013-01-26 21:55:40 by t13340033021
[其他] [已完结]水分子在外场下键角、键长的变化？ (4/2649) stillz 2013-01-15 2013-01-26 21:28:40 by jiagle
[Gaussian] [已完结]求助乳酸分子动力学直径 (0/719) sugarcm 2013-01-25 2013-01-26 21:22:59 by sugarcm
[Gaussian] [已完结][关贴]gaussian优化结构中的check文件 (1/770) huilaoshu999 2013-01-26 2013-01-26 15:53:46 by huilaoshu999
[Gaussian] 溶剂中的 non-electrostatic effects 有哪些啊？ (1/254) luojin7653 2013-01-25 2013-01-25 22:11:41 by yingying1588
[Gaussian] [已完结]溶剂参数 (1/716) wms07 2012-11-22 2013-01-25 19:10:18 by maomao6972
[Gamess/ ] [已完结]q-chem可以并行hf却不能并行mp2和ccsd(t) (2/646) tiechong 2013-01-23 2013-01-25 11:43:58 by tiechong
[Multiwfn] 静电势的计算出错 (2/524) t13340033021 2013-01-20 2013-01-25 10:31:03 by t13340033021
[Gaussian] [已完结]高斯电脑配置 (7/1611) wzq70402 2013-01-24 2013-01-25 09:23:53 by jjww0001
[Gaussian] [已完结]gaussian09win 怪怪的话 (3/865) dqwewewe 2013-01-24 2013-01-25 08:11:48 by gengle
[量化新手 ] [已完结]单分子磁体中的条件之一是负各向异性D ，负各向异性怎么解释？ (5/1389) 幸福方方 2013-01-20 2013-01-24 15:47:59 by 杨寻
[Gaussian] [已完结]高斯新手，请问如何入门？ (1/1076) liya87 2013-01-24 2013-01-24 13:48:25 by yjcmwgk
[Gaussian] 四个收敛值为什么不收敛？ (6/2256) zhanpeng1982 2013-01-22 2013-01-24 12:00:47 by zhanpeng1982
[Gaussian] [已完结]求高人看看这个电子密度图是用什么命令做出来的    ( 1 2 ) (14/1650) sweety0807 2013-01-21 2013-01-24 11:24:46 by mu00mu8
[Gaussian] [已完结]求高手解答！！ (4/426) musterants 2013-01-20 2013-01-23 23:06:39 by musterants
[量化新手 ] [已完结]在S0和S1构型下的S0，S2与S1这三者又分别指的是什么 (2/5239) 372399085 2013-01-23 2013-01-23 20:01:56 by pwzhou
[Gaussian] [已完结]关于分子轨道名称的问题 (5/944) feynman1965 2013-01-18 2013-01-23 16:45:02 by 275560060
[量化图形 ] 【求助】分子上连有二茂铁 在Gaussdraw 中怎样保证二茂铁的D5d点群对称性呢 (6/2769) lqj111 2011-01-23 2013-01-23 16:36:45 by yegui808095
[Gaussian] 【求助】Error in internal coordinate system. (10/3552) baoyuan6969 2010-11-23 2013-01-23 14:49:12 by mika
[Multiwfn] Multiwfn中的单位制能否统一或者说自行设置全局值 (4/687) t13340033021 2013-01-23 2013-01-23 14:27:47 by sobereva
[Gaussian] [已完结]求助，高斯09做BSSE时的错误 (1/583) tianwenk 2013-01-16 2013-01-23 10:33:25 by loovfnd
[Gaussian] [已完结]速率常数计算 (1/666) 至秦helen 2013-01-22 2013-01-22 22:30:44 by chembetsey
[Gaussian] [已完结]gaussian如何硬扫？ (2/541) mengsk 2013-01-22 2013-01-22 21:49:00 by 275560060
[量化图形 ] 打开 .fchk 文件总是出错 (7/2976) xiaozufeng 2012-06-26 2013-01-22 16:38:13 by reid0011
[量化新手 ] [已完结]求助，OPT maxstep IRC stepsize之间的关系 (0/687) ningmeng12 2013-01-21 2013-01-22 16:18:09 by ningmeng12
[量化新手 ] [已完结]polyrate软件包 (3/1715) 华丽丽19605 2013-01-21 2013-01-22 13:57:17 by 华丽丽19605
[其他] [已完结]awk script 求助 (5/463) luqing6879 2013-01-18 2013-01-22 11:38:47 by chembetsey
[Gamess/ ] [已完结]求助gamess输入文件，计算激发三重态的振 子强度f！！！ (1/653) haiqin28 2013-01-01 2013-01-22 11:26:10 by haiqin28
[Gaussian] [已完结]G03中溶剂化模型的选择 (9/2471) Leliel 2013-01-14 2013-01-21 19:34:43 by xjyuefan
[Gaussian] [已完结]Linux系统下Gaussion 09批量计算怎么输入 (2/841) 孟娜娜 2013-01-21 2013-01-21 15:57:46 by 孟娜娜
[Gamess/ ] [已完结]在Gamess中优化结构时，如何固定二面角 (5/1143) jjf_sxnu 2012-05-03 2013-01-21 08:21:39 by ZJboy
[Semi-em ] [已完结]PM3的全称 (3/1731) janet466158 2013-01-19 2013-01-21 07:03:19 by sobereva
[Gaussian] [已完结]量化方法，调整二面角能垒高度 (2/443) mengsk 2013-01-19 2013-01-20 23:31:11 by mengsk
[Gaussian] [已完结]一个结构 一直有个小虚频 (8/1829) nyzhaoyin 2013-01-16 2013-01-20 21:23:52 by lmzhao
[Gaussian] 由晶体存出来的结构算的重组能与手画结构算出来的重组能有区别吗 (9/1131) bingdieduwu 2011-05-06 2013-01-20 18:46:09 by shaoyangno
[Gaussian] [已完结]ADMP温度控制 (2/854) sdjgdu 2013-01-16 2013-01-20 16:07:29 by sdjgdu
[其他] 请问学量子化学的达人们 毕业都干啥去了？ (9/1069) LuciferZero 2013-01-18 2013-01-19 19:11:41 by gene112
[其他] 有没有用COLUMBUS的同学 (5/672) virtualzx 2012-10-22 2013-01-19 18:53:09 by beefly
[Gaussian] [已完结]Gaussian 09 计算机内存 (5/2516) ak47b52mp5 2011-11-28 2013-01-19 16:53:09 by reid0011
[Gaussian] GO9W 版内存为什么最高只能设置到185MW (4/635) alix 2012-05-08 2013-01-19 16:51:11 by reid0011
[Multiwfn] CAS计算 (2/702) sujialing 2013-01-18 2013-01-19 15:34:39 by sujialing
[Gaussian] irc (9/1498) sujialing 2012-12-26 2013-01-19 10:34:04 by hdlzy2008
[量化新手 ] [已完结]b3lyp/6-311+g(d,p)的频率校正因子 (4/1005) ymyznd 2013-01-16 2013-01-19 09:56:31 by hdlzy2008
[Gaussian] [已完结]ccsd-aug-cc-pvdz求助 (9/1592) sdzccww 2013-01-17 2013-01-18 19:53:19 by sdzccww
[Gaussian] [已完结][关贴]求B3LYP算氢键不准确的文献 (5/623) 903566945 2013-01-15 2013-01-18 16:38:47 by loovfnd
[其他] [已完结]polyrate (2/369) cj陈娇 2013-01-16 2013-01-18 05:11:27 by yongleli
[Gamess/ ] [已完结][关贴]第一次用Firefly PC GAMESS,不能运行 (4/1136) pizi7880 2013-01-17 2013-01-18 02:46:47 by pizi7880
[Gaussian] [已完结]有关gaussian03版本的问题 (1/244) ningmeng12 2013-01-17 2013-01-17 13:10:47 by eaglesofei
[Gaussian] [已完结]cube文件读取 (3/1796) 依然是yuki 2013-01-16 2013-01-17 10:12:32 by zhou2009
[ADF/Dal ] [已完结]求ADF2012的demo license (2/556) yangmou 2013-01-12 2013-01-17 10:06:40 by lipeng87
[量化图形 ] [已完结]求助！！！介电常数 (2/543) ssmile37 2012-06-13 2013-01-16 21:52:08 by 275560060
[量化图形 ] [已完结]gausssum计算出错 (5/1234) jiyananjida 2012-10-24 2013-01-16 21:34:08 by 275560060
[量化新手 ] [已完结]mpwb1k优化结构和单点能计算方面与b3lyp相比如何？ (1/477) 一年？永远？ 2012-11-28 2013-01-16 20:49:38 by sduzhaoyyang
[量化图形 ] [已完结]求助GAMESS软件 (1/824) Captain-Jack 2013-01-16 2013-01-16 17:23:53 by sunshoutian168
[文章故事] 如果没有职称和科研奖因素，你还会搞量子化学吗？ (7/1401) x628 2013-01-13 2013-01-16 16:56:40 by flyingfish00
[Gaussian] [已完结]高斯S1态优化去虚频 (2/324) 会飞的种子 2013-01-16 2013-01-16 16:43:40 by 会飞的种子
[量化新手 ] [已完结]新人求助 电子云密度计算 (5/2015) soloaaaa 2013-01-15 2013-01-16 15:56:05 by xxjiang
[Gaussian] [已完结]量子化学计算 氧化还原电势的计算公式推导 (1/1848) keaiweiwei 2013-01-16 2013-01-16 15:35:34 by keaiweiwei
[Gaussian] [已完结]为什么计算速度如此之慢？！ (1/1214) Captain-Jack 2013-01-16 2013-01-16 14:11:38 by sunshoutian168
[Gaussian] [已完结][关贴]请教一个红外计算问题 (2/385) sunshinedan 2013-01-15 2013-01-16 11:37:54 by sunshinedan
[Gaussian] IRC计算求助 (10/1033) xiaozufeng 2013-01-15 2013-01-16 11:31:19 by sujialing
[Gaussian] IRC 求助 (6/655) qbaiyi 2013-01-12 2013-01-16 10:46:04 by 银色蒲公英
[Gaussian] [已完结]单点能 (2/484) cj陈娇 2013-01-15 2013-01-16 10:31:29 by 左手疗伤
[Gaussian] [已完结]IRC (5/912) cj陈娇 2013-01-14 2013-01-15 21:21:52 by ifree
[Gaussian] [已完结]求助断电后续算算的对不对 (1/367) ha3113897 2013-01-15 2013-01-15 17:45:53 by ha3113897
[Gaussian] [已完结]计算化学便面势能怎么在CHK文件里看 (8/1428) 自由的天空 2013-01-13 2013-01-15 17:42:13 by wisdom182
[其他] [已完结]布里渊区和晶胞的问题？ (3/758) totoymy 2013-01-04 2013-01-15 16:36:48 by sunshoutian168
[Gaussian] [已完结][关贴]求助ANPyO生成焓。 (3/396) leinuo2005 2013-01-15 2013-01-15 10:18:22 by chengjian09
[Gaussian] [已完结]为什么出现总是运行不了~不知道哪里处错误了 (9/1189) keke1987 2013-01-11 2013-01-15 10:02:51 by keke1987
[其他] 讨论一下含Fe或者其他过渡金属的分子优化 (6/551) tiechong 2013-01-12 2013-01-15 08:26:39 by 1234liang
[Linux应 ] [已完结][关贴]急求autodock的源程序，谢谢 (2/391) 人生果 2013-01-14 2013-01-14 22:36:02 by 人生果
[Gaussian] [已完结]IRC (9/769) xhz1967 2013-01-08 2013-01-14 21:44:44 by xhz1967
[ADF/Dal ] 【求助】问个问题，ADF中TZP基组相当于高斯里的那个基组呢。 (3/1012) loovfnd 2010-09-13 2013-01-14 18:55:33 by wozecheng
[Gaussian] [已完结]NBO计算结果问题 (8/2232) XYLF 2012-05-13 2013-01-14 17:01:37 by qiong--yang
[量化新手 ] 第一次来到量子化学板块 (2/432) wuyujunma 2013-01-10 2013-01-14 16:24:53 by Leliel
[Gaussian] [已完结]可追加金币：用gaussview建模的时候怎么指认原子 (2/448) wucx1234 2013-01-11 2013-01-14 15:07:05 by wucx1234
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