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[热点] 推荐一本书 zxl1021 2026-01-17 刚刚
[Gamess/ ] [已完结][关贴]第一次用Firefly PC GAMESS,不能运行 (4/1111) pizi7880 2013-01-17 2013-01-18 02:46:47 by pizi7880
[Gaussian] [已完结]有关gaussian03版本的问题 (1/221) ningmeng12 2013-01-17 2013-01-17 13:10:47 by eaglesofei
[Gaussian] [已完结]cube文件读取 (3/1761) 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 (2/539) 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 (2/517) ssmile37 2012-06-13 2013-01-16 21:52:08 by 275560060
[量化图形 ] [已完结]gausssum计算出错 (5/1188) 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？ (1/469) 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 (1/802) Captain-Jack 2013-01-16 2013-01-16 17:23:53 by sunshoutian168
[Gaussian] [已完结]高斯S1态优化去虚频 (2/295) 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 (5/1963) 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 (1/1823) 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？！ (1/1189) 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 (2/354) sunshinedan 2013-01-15 2013-01-16 11:37:54 by sunshinedan
[Gaussian] [已完结]单点能 (2/445) cj陈娇 2013-01-15 2013-01-16 10:31:29 by 左手疗伤
[Gaussian] [已完结]IRC (5/842) 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 (1/358) 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 (8/1358) 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？ (3/725) totoymy 2013-01-04 2013-01-15 16:36:48 by sunshoutian168
[Gaussian] [已完结][关贴]求助ANPyO生成焓。 (3/359) 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 (9/1166) keke1987 2013-01-11 2013-01-15 10:02:51 by keke1987
[Linux应 ] [已完结][关贴]急求autodock的源程序，谢谢 (2/373) 人生果 2013-01-14 2013-01-14 22:36:02 by 人生果
[Gaussian] [已完结]IRC (9/690) xhz1967 2013-01-08 2013-01-14 21:44:44 by xhz1967
[Gaussian] [已完结]NBO计算结果问题 (8/2180) XYLF 2012-05-13 2013-01-14 17:01:37 by qiong--yang
[Gaussian] [已完结]可追加金币：用gaussview建模的时候怎么指认原子 (2/413) wucx1234 2013-01-11 2013-01-14 15:07:05 by wucx1234
[Gaussian] [已完结]高斯计算反应机理，如何考虑非谐效应呢 (7/1514) xiafuting 2013-01-12 2013-01-14 15:03:55 by arsc
[Gaussian] [已完结]G09-oniom优化过渡态L103错误，使用opt=cartesian报错 (1/1778) 雨萍 2012-08-08 2013-01-14 11:56:28 by 飞鱼飞鱼
[Molpro/ ] [已完结][关贴]谁愿意帮助呢 (3/427) jinyanzi20 2013-01-13 2013-01-13 21:27:18 by jinyanzi20
[ChemOff ] [已完结]174个原子的有机物计算HOMO及LUMO (2/555) yuxue86 2013-01-12 2013-01-13 16:03:14 by gmy1990
[Gaussian] [已完结]请问这段话说明是不是基组有多少个？ (3/573) Captain-Jack 2013-01-13 2013-01-13 14:02:01 by xyz7819227
[Gaussian] [已完结]在高斯计算结果中如何找到力常数 (1/1051) gh1058 2013-01-11 2013-01-13 12:22:42 by gmy1990
[Gaussian] [已完结]请教大侠们，用高斯算的，审稿人说没考虑非谐效应，该怎么考虑呢 (2/391) xiafuting 2013-01-11 2013-01-13 12:07:33 by gmy1990
[Gaussian] [已完结]【GV画图】新手走投无路，求帮画。。。 (4/830) thonry 2013-01-10 2013-01-12 18:32:25 by 南飞探
[Gaussian] [已完结]求助 用B3LYP算金属化合物基态与实验报道不一致 怎么处理 (4/597) tanghao86 2013-01-08 2013-01-12 15:10:41 by 小蜗牛8728
[Gaussian] [已完结]DFT不收敛问题 (0/1231) wuni814615 2013-01-11 2013-01-12 14:47:11 by wuni814615
[其他] [已完结]用vasp计算partial charge density 请教INCAR里面的参数设置问题 (0/1136) fy-dream 2013-01-11 2013-01-12 14:45:45 by fy-dream
[NBO/AIM] [已完结]赝式基组算WFN，AIM分析键径出现问题 (0/407) wynli 2013-01-12 2013-01-12 14:42:54 by wynli
[Multiwfn] [已完结]Multiwfn中ELF分析 (2/1114) wcz2008 2013-01-10 2013-01-11 22:50:58 by wcz2008
[Gaussian] [已完结][关贴]Gaussian 可以在施加匀磁场下做单点SCF自洽吗？ (1/332) t13340033021 2013-01-11 2013-01-11 20:34:09 by ZDBWHZ
[Linux应 ] [已完结]服务器，多块硬盘，系统盘出故障，如何辨认系统盘？    ( 1 2 ) (15/1201) xiaowandouer 2013-01-09 2013-01-11 16:01:23 by xiaowandouer
[Gaussian] [已完结]新手求助 高人请进 二面角和扭转角 (3/1851) luyang_982 2013-01-10 2013-01-11 15:39:00 by 原来是梦8804
[其他] [已完结][急!]谁会换算非线性光学系数的单位啊 (1/2975) lijing00011 2013-01-10 2013-01-11 12:11:28 by zky322003
[Gaussian] [已完结]求助，大神们看看这个文件，到底什么地方不对，每次运行都出错 (0/203) sweety0807 2013-01-11 2013-01-11 11:27:53 by sweety0807
[Gaussian] [已完结]收敛精度 (2/472) 婷婷-啦啦 2013-01-10 2013-01-11 11:18:20 by 婷婷-啦啦
[Gaussian] [已完结]高斯计算能量    ( 1 2 ) (17/2454) yangwenpeng 2012-08-11 2013-01-11 07:37:12 by damihu2011
[Gaussian] [已完结]请教关于势能面的扫描 (1/585) lty_198211 2013-01-10 2013-01-11 04:22:17 by astringent
[NBO/AIM] [已完结]前线分子轨道组成成分分析 (3/1758) luyating2005 2012-12-28 2013-01-10 23:42:21 by sobereva
[其他] [已完结]求含时微扰理论在原子、分子激发光谱中的运用的文献！！！ (0/233) w543041377 2013-01-10 2013-01-10 17:02:38 by w543041377
[Gaussian] [已完结]核磁计算 (8/1408) wzq70402 2013-01-07 2013-01-10 16:14:20 by wzq70402
[其他] [已完结]求解释激发态和激子模型相关概念 (5/1261) oyezzy 2013-01-08 2013-01-10 13:09:04 by yjmaxpayne
[Gaussian] [已完结]确定分子点群之后，优化得到的分子点群为什么还是会变 (4/1119) kexue001 2012-12-29 2013-01-10 10:37:16 by yanrding
[Gaussian] [已完结]高斯03计算羧酸铁（三价）的问题 (6/707) 527432468 2013-01-07 2013-01-10 09:54:29 by meteoric30
[量化新手 ] [已完结]请高手指教一下，INT J QUANTUM CHEM和J PHYS ORG CHEM这两本杂志怎么样？ (7/1580) 隔夜凉白开 2012-08-27 2013-01-10 08:15:26 by hunter2010
[量化新手 ] [已完结]哪些性质是决定有机分子弯曲振动的红外频率大小的呢 (2/497) kavey 2013-01-08 2013-01-09 22:35:11 by kavey
[Gaussian] [已完结]单点能出错 (7/589) zhuohongying 2013-01-06 2013-01-09 18:05:14 by xiaowandouer
[其他] [已完结]金属性与非金属性有严格的定义吗？ (1/841) yanrding 2013-01-09 2013-01-09 14:06:55 by yanrding
[Gaussian] [已完结]分子轨道能级与实验误差较大    ( 1 2 ) (13/1734) tyq870323 2013-01-02 2013-01-09 09:15:38 by yanrding
[Gaussian] [已完结]高斯中mulliken重叠布居数怎么算 (0/1625) manester52 2013-01-08 2013-01-08 16:37:57 by manester52
[Linux应 ] [已完结]polyrate2008 软件求助 (0/234) zhongshidaxt 2013-01-08 2013-01-08 15:15:48 by zhongshidaxt
[Gaussian] [已完结]gaussian 批处理时出现错误 (0/426) skywyy2011 2013-01-08 2013-01-08 14:03:05 by skywyy2011
[量化新手 ] [已完结]文章中遇到问题：DFT with DMol3 package (3/794) liushxi180 2013-01-07 2013-01-08 13:03:04 by fhh2626
[Gaussian] [已完结]关于电荷密度大小（包括正负值）对电子云密度或净电荷有什么关系 (2/9093) haifengshi 2013-01-06 2013-01-08 10:43:37 by zhou2009
[Gaussian] [已完结]ONIOM电荷设置问题 (2/1657) 贺仪 2013-01-07 2013-01-08 09:44:41 by 贺仪
[Gaussian] [已完结]｛求助｝用gaussian做IRC分析，IRC曲线突然有向下的跳点。。相关问题求解答。。谢谢了    ( 1 2 ) (10/2053) 轩辕重出江湖 2012-08-25 2013-01-08 06:12:49 by luosizuo
[NBO/AIM] [已完结]如何从NBO中看孤对电子属于nσ 还是 np (2/804) zch_86918 2012-12-04 2013-01-07 21:39:21 by kaegi
[Gamess/ ] [已完结]Qchem加PCM时，运行错误 (1/1314) mojie1987 2012-12-19 2013-01-07 21:27:15 by bz07234023
[Gaussian] [已完结]oniom洋葱模型优化分子正常结束但是分子乱了 (0/550) totoymy 2013-01-04 2013-01-07 18:06:21 by totoymy
[ChemOff ] [已完结][关贴]Chembio3D 预测图谱不显示 (0/1320) 鹤唳九霄 2013-01-07 2013-01-07 16:43:00 by 鹤唳九霄
[Gaussian] [已完结]gaussian计算的sigma-profile图谱与turbomole计算出来的差别很大 (5/1381) 心仪天下 2013-01-06 2013-01-07 12:27:24 by abbott
[量化图形 ] [已完结]用gaussview打开cif文件，读出Tv (2/876) lyl0514 2012-11-30 2013-01-07 12:13:06 by lyl0514
[HyperCh ] [已完结][关贴]关于Hyperchem及Gussianview的一大些问题~ (0/609) keke1987 2013-01-07 2013-01-07 12:04:04 by keke1987
[量化新手 ] [已完结]四方晶系的底心格子是否是独立的布拉菲格子？如果不是，请给出理由。 (1/1954) 47511208 2013-01-06 2013-01-07 11:59:43 by 漂泊四方
[量化新手 ] [已完结]什么是自由电子模型？ (1/559) 47511208 2013-01-06 2013-01-06 22:45:13 by sciencejoy
[Gaussian] [已完结]关于mp2理论优化几何构型的收敛问题 (5/899) ice625 2012-08-14 2013-01-06 18:02:11 by jackwangee
[Gaussian] [已完结][关贴]求助三重态的计算，以氧分子和含氧有机小分子为例，谢谢 (2/758) arisun8818 2013-01-02 2013-01-06 11:02:58 by xiaowandouer
[量化图形 ] [已完结]实验和计算晶体结构画在一起，请问这是用什么软件画的？ (4/1034) 龙山狮崖 2013-01-05 2013-01-06 09:26:48 by awmc2008
[Gaussian] [已完结]紫外光谱计算用什么方法和基组比较准确？    ( 1 2 ) (15/3000) muxiachuixue 2012-02-06 2013-01-06 06:18:46 by wisdom182
[Gaussian] [已完结]氢氧化铯优化应该选择什么基组呢？求助！ (1/420) 日光倾城echo 2013-01-05 2013-01-05 20:13:50 by lishijunzong
[其他] [已完结]跪求！！！！帮忙翻译此文献！！！！！！！    ( 1 2 ) (14/1123) xiaohuanghxw 2013-01-02 2013-01-05 17:25:25 by xiaohuanghxw
[Gaussian] [已完结]基组的选择 (1/564) wangsihang 2013-01-02 2013-01-05 17:13:49 by loovfnd
[Gaussian] [已完结]高斯中拉曼光谱怎么得到 (2/1708) 源丽 2013-01-04 2013-01-05 11:10:22 by xyz7819227
[量化新手 ] [已完结]新手求指路！！！！！！！！！ (0/212) 三寨叶子 2013-01-03 2013-01-05 10:28:09 by 三寨叶子
[Gaussian] [已完结]PM2方法计算单点能的关键词 (0/301) wuyoung 2013-01-04 2013-01-05 10:27:15 by wuyoung
[Gaussian] [已完结]量子化学可以计算高温非均相反应过程吗？ (3/636) zdlqwer 2013-01-01 2013-01-05 08:47:21 by yanrding
[Gaussian] [已完结]苯乙炔大小 (2/374) 因果成眠 2013-01-04 2013-01-04 23:03:30 by t13340033021
[量化新手 ] [已完结]求大神帮我看看，我的计算思路有没有问题？ (5/1001) dokinght 2012-12-31 2013-01-04 22:09:27 by pengyj
[Gaussian] [已完结]为何找不到g09.profile文件 (2/906) 172304 2013-01-04 2013-01-04 22:01:30 by gmy1990
[Gaussian] [已完结]gaussain 03 计算过渡态出错了 (3/1398) 1019472952 2012-12-29 2013-01-04 21:03:00 by 日光倾城echo
[Gaussian] [已完结]高斯模拟的TiO2结构对吗    ( 1 2 ) (10/1222) hanqingyan 2012-12-31 2013-01-04 18:55:19 by hanqingyan
[Gaussian] [已完结]T1diagnostic (1/772) 1160193784 2013-01-03 2013-01-04 17:08:49 by hairan
[其他] [已完结]帮忙解一道题 (2/414) sdshhao 2013-01-03 2013-01-03 22:52:05 by liqx
[其他] [已完结]求各位大侠看下面这道题选哪个答案合适 (0/222) luanlb 2013-01-03 2013-01-03 18:44:40 by luanlb
[Gaussian] [已完结]基组的选择问题 (5/855) klaus1987 2012-12-29 2013-01-03 16:22:02 by klaus1987
[量化图形 ] [已完结]请问这个图是用什么软件画的？ (8/1281) 龙山狮崖 2012-11-01 2013-01-03 16:06:10 by 龙山狮崖
[Gaussian] [已完结]求助混合基组的写法 (5/1448) biohu 2013-01-01 2013-01-02 16:26:48 by sobereva
[Gaussian] [已完结]计算同一个分子在基态时不同构型的能量 (5/1124) lty_198211 2012-12-31 2013-01-02 14:18:50 by 雪狼乖乖
[Gaussian] [已完结]TDDFT计算最大吸收波长与实验误差较大怎么办 (5/1250) superrice 2012-05-09 2013-01-02 14:03:39 by superrice
[Gaussian] [已完结]前驱复合物 (4/400) cj陈娇 2012-12-30 2013-01-02 13:26:36 by xyz7819227
[量化新手 ] [已完结]动量p算符在坐标表象中表达式推导 (1/4687) jackar0126 2013-01-02 2013-01-02 13:26:07 by sciencejoy
[Gaussian] [已完结]有木有计算溶液中化合物不加溶剂化作用比加了溶剂还要准的？ (2/364) luojin7653 2013-01-01 2013-01-02 12:45:16 by luojin7653
[Gaussian] [已完结]请问EMSL basis set exchange网站不再免费了吗 (5/1709) haixia689 2012-12-11 2013-01-02 11:17:21 by 0502114073
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