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[热点] 2027博士申请-临床检验诊断学、病原生物学、微生物方向 yyh@ 2026-11-04 刚刚
[Gaussian] 【求助】开壳层分子的CAS计算 (1/565) ikea1984 2011-01-18 2011-01-20 20:01:09 by boylc789
[其他] 【讨论】基函数 (1/327) loveanygirl 2011-01-18 2011-01-20 20:00:02 by boylc789
[Gaussian] 【求助】gaussian S-Value 怎么判断的啊？ (3/650) chuchu6816 2011-01-18 2011-01-20 19:58:24 by boylc789
[其他] 【求助】有关化学键的离子性计算的经典文献 (0/208) liuyusuc 2011-01-20 2011-01-20 18:35:20 by liuyusuc
[Gaussian] 【求助】请问电子发生跃迁，HOMO与LUMO之间能级差最多不能超过多少？ (0/453) dingfmail 2011-01-20 2011-01-20 16:07:58 by dingfmail
[其他] 【求助】J PHYS CHEM A(JPCA) 投稿要求，急 (1/628) 左边8399 2011-01-18 2011-01-20 15:27:46 by 3867826
[Gaussian] 【求助】优化激发态914出错，Unable to match L and R vectors in BiOrth. (1/586) zhengwl350 2011-01-18 2011-01-20 11:57:27 by tiechong
[Gaussian] 【求助】怎么判断成键类型是离子键还是共价键 (5/2969) sunday6392 2011-01-19 2011-01-20 00:30:06 by beefly
[Gaussian] 【求助】请问 能不能实现这样的计算 (2/430) topten-gg 2011-01-18 2011-01-18 22:44:43 by topten-gg
[Gaussian] 【求助】Gauss扫描二聚体的能量曲线过程中能量出现波动 (8/1302) xiaowu787 2011-01-12 2011-01-18 20:05:47 by xiaowu787
[Gaussian] 【求助】高斯中求过渡态TS (1/652) 雪比亚麻布 2011-01-17 2011-01-18 16:39:01 by yan824
[其他] 【求助】Si原子基态光谱支项怎么求？ (2/7281) chemfox08 2011-01-17 2011-01-18 14:35:05 by aqyangliu
[其他] 【其他】计算区刊物RCS创刊啦!    ( 1 2 3 4 5 6 .. 25 ) (评阅+200) (242/15239) yjmaxpayne 2009-11-12 2011-01-18 11:01:22 by wwjm0571
[量化新手 ] 【求助】文献 (0/252) efeyer 2011-01-18 2011-01-18 10:19:44 by efeyer
[量化图形 ] 【求助】请问如何把计算得到的反应过程动画表示出来 (10/1144) taishasa 2011-01-12 2011-01-18 09:20:41 by taishasa
[Gaussian] 【求助】量化计算投稿ACS JPCC Supporting Material的准备问题 (7/1587) liujodan 2011-01-13 2011-01-17 16:54:03 by liujodan
[Gaussian] 【求助】基组的选择 (5/1070) wingcha 2011-01-16 2011-01-17 16:24:29 by 鱼妃
[量化新手 ] 【求助】求助量子化学入门的资料 (7/1417) jumper158 2011-01-13 2011-01-17 10:10:57 by 鱼妃
[量化新手 ] 【求助】如何用excel画轨道能级图 (2/2071) kathy2008 2011-01-16 2011-01-17 09:27:11 by 鱼妃
[其他] [关贴]【求助】f求助各种原子的体积数据！ (0/492) yongbinz 2011-01-16 2011-01-16 22:43:47 by yongbinz
[Gaussian] 【求助】计算乙烯与金属离子比如Ag+相互作用，如何建立模型 (4/1349) sunzhiguo 2011-01-16 2011-01-16 16:49:38 by sunzhiguo
[Gaussian] 【求助】gaussian view里Results下拉列表项都是灰色的 (4/1625) wingcha 2011-01-13 2011-01-16 15:13:57 by wingcha
[Gaussian] 【求助】溶剂校正出现错误 (1/336) hf9876 2011-01-15 2011-01-15 16:25:41 by zyxme
[Gaussian] 【求助】l101.exe 计算报错 (2/4344) qwerasdf2783 2011-01-14 2011-01-15 12:16:39 by zhang302
[Gaussian] 【讨论】磁性 (金币≥50)(0/66) 4010808 2011-01-15 2011-01-15 10:23:01 by 4010808
[Gaussian] 【求助】LINK 1101 (2/979) angelxsw 2011-01-14 2011-01-15 06:55:38 by angelxsw
[Gaussian] 【求助】偶极-偶极相互作用概况 (0/1346) athenasxng 2011-01-14 2011-01-14 23:49:48 by athenasxng
[Gaussian] 【求助】PES不正常 (3/571) hustyh0801 2011-01-14 2011-01-14 20:03:41 by lb1586551
[Gaussian] 【求助】求优化经验确认 (1/469) 星云4 2011-01-14 2011-01-14 15:36:53 by manson1998
[其他] 【求助】求助博士论文 (1/322) nanjinger 2011-01-14 2011-01-14 12:10:16 by gmy1990
[Gaussian] 【求助】高斯安装后多用户使用、多核运行及服务器配置问题    ( 1 2 ) (15/5106) nkxiaowu 2010-10-13 2011-01-14 09:32:28 by coolrainbow
[Gaussian] 【求助】为什么所有原子的轨道系数平方和不为1？ (7/1761) wutongshun 2011-01-13 2011-01-14 08:58:02 by zhou2009
[其他] 【求助】kJ/mol 跟 kcal/mol 有必要这么较真吗！    ( 1 2 ) (评阅+1) (10/4010) 3867826 2011-01-11 2011-01-14 08:36:52 by yjcmwgk
[Gaussian] 【求助】pw91pw91泛函的优势表现在？ (1/768) wutongshun 2011-01-13 2011-01-14 05:05:07 by mchen10
[其他] 【求助】双光子荧光探针的问题 (0/1186) bingyi3 2011-01-13 2011-01-13 20:47:49 by bingyi3
[Gaussian] 【求助】扫描水分子之间势能面内坐标该怎么写 (0/575) tang327 2011-01-13 2011-01-13 17:00:24 by tang327
[Gaussian] 【求助】关于红外计算TED (1/395) hexinchem 2011-01-13 2011-01-13 17:00:11 by quppy
[Gaussian] 【求助】想学习Gaussian，不知道从哪里下手，请指点，谢谢！ (1/546) xiaoyanzil 2011-01-13 2011-01-13 09:50:49 by 鱼妃
[Gaussian] 【求助】gaussian03计算时出现下面错误该怎么办？还有重新安装Gaussian03，怎样卸载？ (3/1374) shuo2008 2011-01-12 2011-01-13 09:36:39 by shuo2008
[Gaussian] 【求助】请问BSSE可以用于Gaussian计算pcm溶剂模型嘛？怎么我算的时候总是死呢？ (2/521) 小p闲 2011-01-12 2011-01-13 09:29:47 by 小p闲
[Gaussian] 【求助】如何计算BSSE矫正的binding Gibbs free energy (0/589) ntrip 2011-01-12 2011-01-12 21:43:24 by ntrip
[Gaussian] 【求助】赝势基组问题,急! (5/2310) majun04 2011-01-10 2011-01-12 18:56:16 by xiaowu787
[Gaussian] 【求助】在结构优化时怎样固定大量原子？ (5/1804) yuyanfeiwu 2010-12-02 2011-01-12 17:15:53 by 星云4
[Gaussian] 【求助】qcisd方法出错 (2/858) dreamyeye 2011-01-12 2011-01-12 17:09:16 by dreamyeye
[量化新手 ] 【求助】量子化学中光谱展宽的几种来源，从何入手呀 (0/609) yxk8712 2011-01-12 2011-01-12 16:21:39 by yxk8712
[量化新手 ] 【求助】量子化学中光谱展宽的几种来源，从何入手呀 (0/235) yxk8712 2011-01-12 2011-01-12 16:20:53 by yxk8712
[量化图形 ] 【求助】molden编译出错，求指点 (1/785) sunyang1988 2011-01-12 2011-01-12 12:13:29 by abbott
[Gaussian] 【求助】关于UV-Vis光谱计算时激发态的数目 (5/1125) ZJboy 2010-12-05 2011-01-12 11:11:42 by ZJboy
[Gaussian] 【求助】关于oniom计算的bsse问题 (5/1244) pllyf2006 2010-10-27 2011-01-12 09:35:44 by ybyygu
[Gaussian] 【求助】个人很想了解几何优化究竟在优化什么？ (3/2178) xiaojivan 2011-01-10 2011-01-12 04:35:16 by mchen10
[其他] 【求助】请教几个问题 (2/425) 3867826 2011-01-11 2011-01-12 04:30:00 by mchen10
[Gaussian] 【求助】如何能查看电子跃迁的组分 (2/557) sjjnew101 2011-01-11 2011-01-11 19:44:38 by sjjnew101
[Gaussian] 【求助】如何处理单个电子的能量 (8/1001) greaticeland 2011-01-06 2011-01-11 15:51:17 by boylc789
[其他] 【分享】跟大伙儿分享一本《计算化学》外文书籍 (11/252) 寒雨人生 2010-10-02 2011-01-11 15:05:23 by daiyulan85
[量化新手 ] 【求助】我文章的审稿意见中有这么一段话，把握不准，请大家给看看。 (3/1183) 32587305 2010-12-28 2011-01-11 11:09:40 by tiechong
[Gaussian] 【求助】数据读出 (2/350) bian416 2011-01-10 2011-01-11 03:16:07 by mchen10
[量化新手 ] 【求助】GaussView 中怎么调堆积聚集体的结构 (5/1715) daiyulan85 2011-01-06 2011-01-10 21:17:58 by daiyulan85
[其他] 【求助】学习NMR中对于量子理论方面不是很理解，可以从哪里入手？ (1/400) pfizer2001 2011-01-10 2011-01-10 18:57:41 by hexinchem
[Turbomo ] 【求助】一篇文献计算反应历程，出现个seam，这是什么？ (1/464) xiaojivan 2011-01-10 2011-01-10 17:23:22 by gmy1990
[Gaussian] 【求助】CCSDT和CCSD(T)有何区别？ (4/4234) forestwolf9291 2011-01-07 2011-01-10 17:20:03 by jyzhao1981
[Gaussian] 【求助】原子坐标问题 (1/968) 星云4 2011-01-10 2011-01-10 17:16:38 by xj544
[ChemOff ] 【求助】求助各位高手，chem 3D里怎么画羟基自由基 (0/2519) taotao20098886 2011-01-10 2011-01-10 17:07:57 by taotao20098886
[Gaussian] 【求助】过度金属的多重度如何考虑？ (0/464) KevinW 2011-01-10 2011-01-10 13:46:38 by KevinW
[Gamess/ ] 【求助】Q-CHEM中QM/MM体系如何做 (4/1256) 张田雷 2010-06-09 2011-01-10 12:34:59 by yjcmwgk
[量化新手 ] 【求助】问一下朋友们，我这个可以怎么介入量化计算 (1/394) stoooo 2011-01-09 2011-01-10 12:26:21 by hexinchem
[Gaussian] 【求助】弱弱的求助一下关于中间产物的问题 (1/393) xiaojivan 2011-01-10 2011-01-10 11:14:33 by manson1998
[Gaussian] 【求助】Error termination request processed by link 9999是什么错误？程序在下面 (13/7332) a-b-c 2010-12-28 2011-01-10 10:37:57 by yan824
[个人文集] [专家] 【beefly个人文集】用Gaussian计算超重元素 (评阅+10) (QC强帖+1)(7/2457) beefly 2011-01-08 2011-01-09 23:04:25 by sculhf
[Gaussian] 【求助】弱弱地请教一个关于势能最小的问题 (1/657) jayff 2011-01-09 2011-01-09 22:58:15 by sculhf
[Gaussian] 【求助】gaussian/ubuntu后台运行 (1/791) ytwen 2011-01-09 2011-01-09 22:54:27 by sculhf
[Gaussian] 【求助】Kinetic Isotope Effect (KIE) Calculations Using the QM/MM Model (0/574) 569480531 2011-01-09 2011-01-09 22:44:43 by 569480531
[Gaussian] 【求助】高斯计算优化时opt与opt=tight int=ultrafine 哪个更好？ (3/3074) s060604014 2011-01-06 2011-01-09 22:22:14 by jayff
[Gaussian] 【求助】gaussian计算含镧分子筛的NPA (评阅+1) (6/1368) pllyf2006 2011-01-08 2011-01-09 18:17:34 by pllyf2006
[Gaussian] 【求助】谢谢各位虫友 帮忙一下 (0/283) a-b-c 2011-01-09 2011-01-09 18:04:06 by a-b-c
[其他] 【讨论】温度到底是由分子的平均动能决定，还是由平均平动动能决定？ (2/1801) ichandihr 2011-01-07 2011-01-09 16:18:30 by ichandihr
[量化新手 ] 【求助】关于单点能 (2/855) efeyer 2011-01-04 2011-01-09 14:15:52 by auybv
[Gaussian] 【求助】.log .out (0/357) 4010808 2011-01-09 2011-01-09 13:50:19 by 4010808
[其他] 【讨论】国家自然科学基金的经费预算怎么写 (1/2463) fooo 2011-01-08 2011-01-08 19:06:56 by gmy1990
[Turbomo ] 【分享】Turbomole的可视化软件TmoleX (评阅+3) (1/2391) tiechong 2010-10-18 2011-01-08 18:04:11 by 小白如水
[量化新手 ] 【求助】请教 (6/1817) ck3369 2011-01-07 2011-01-08 17:05:25 by ck3369
[ADF/Dal ] 【分享】ADF最新license (评阅+5) (8/1348) paopao1122 2010-12-22 2011-01-08 12:31:12 by zyz1981
[版务] [关贴]【其他】辞旧迎新，2010年量子化学版版主和专家年终奖发放贴    ( 1 2 3 4 ) (35/2178) yjcmwgk 2010-12-24 2011-01-08 08:56:19 by csfn
[Gaussian] 【求助】高斯MP2方法计算能量的HF能量和MP2能量的区别？？？？ (4/3185) ronnie5031 2011-01-06 2011-01-08 01:32:00 by mchen10
[量化新手 ] 【求助】散射理论中的一些概念 (4/626) fangyongxinxi 2011-01-07 2011-01-07 23:06:53 by fangyongxinxi
[Gaussian] 【求助】求助 scan 的能量计算 (10/1105) 阳光向上666 2011-01-07 2011-01-07 22:51:47 by 狼外婆
[Molpro/ ] 【求助】Molpro MP2 Too many records 错误 (0/1174) zhanggao 2011-01-07 2011-01-07 19:36:01 by zhanggao
[Gaussian] 【求助】关于高斯计算能量的疑惑？ (4/1471) voleyes 2011-01-07 2011-01-07 19:29:50 by voleyes
[Gaussian] 【求助】哪里有Gaussian 03的学习视频？ (4/1082) wurongyan 2010-09-03 2011-01-07 13:36:07 by hexinchem
[ChemOff ] 【求助】chem3d 二面角 (3/2032) dahuchang 2010-05-04 2011-01-07 10:02:56 by xj544
[Gaussian] 【求助】用TS方法总找不到过渡态 (8/1933) 569480531 2011-01-05 2011-01-07 08:42:20 by 569480531
[Molpro/ ] 【求助】如何进行非绝热修正！谁知道怎么弄拜托大家了！ (0/461) xiaosui1982 2011-01-06 2011-01-06 22:03:17 by xiaosui1982
[Gaussian] swizard软件怎么用？急！ (6/1671) gonghf07 2009-02-18 2011-01-06 18:58:51 by ZJboy
[Gaussian] 【求助】Gaussian09 优化激发态出错 (8/2623) zhengwl350 2009-12-15 2011-01-06 16:38:52 by zhengwl350
[Turbomo ] 【求助】下了个tmoleX3.01demo 不会用 (0/775) 小白如水 2011-01-06 2011-01-06 16:25:06 by 小白如水
[Gaussian] 【求助】看文献时有一事不明 (5/805) xiaojivan 2011-01-05 2011-01-06 13:54:10 by zhangmt
[Gaussian] 【求助】UV-vis谱的计算 (6/1240) ikea1984 2010-12-22 2011-01-06 13:29:17 by wusongz
[Gaussian] 【求助】一个关于能量的问题 (6/1189) zhx2134 2011-01-04 2011-01-06 13:01:00 by zhx2134
[Gaussian] 【求助】扫势能面出现的问题 (1/447) killfox111 2011-01-05 2011-01-06 09:41:56 by erylingjet
[ADF/Dal ] 【求助】静电势 (0/337) nanasj 2011-01-06 2011-01-06 09:28:06 by nanasj
[Molpro/ ] 【求助】请问MOLPRO 离子态 输入文件的写法 (1/850) gothicfat 2010-11-17 2011-01-06 09:05:03 by ccyb
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