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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】所有反应都存在过渡态吗? (3/1839) zzti314 2010-12-13 2010-12-13 22:30:22 by lpsdu
[Gaussian] [关贴]【求助】怎么根据298.15K下的数据计算在其他温度下的热力学参数 (3/1222) biaoxuetj 2010-11-30 2010-12-13 21:41:07 by biaoxuetj
[其他] 【求助】怎么知道态密度图上的费米能级位置 (金币≥10)(1/69) 哭泣的luotuo 2010-12-13 2010-12-13 19:16:31 by lihb734
[Gaussian] 【求助】计算超极化率 (2/798) 求学者@凤子 2009-12-14 2010-12-13 16:14:21 by qinyuzhu5233
[Gaussian] 【讨论】几个能量之间的关系,快被搞晕了。。。 (评阅+5) (1/657) qzhaosdu 2010-03-20 2010-12-13 15:49:50 by Jldbaobei
[量化图形 ] 【求助】【已解决】Gaussview建分子内坐标使用变量出错    ( 1 2 ) (15/3514) burwoad 2010-12-12 2010-12-13 15:32:59 by burwoad
[Gaussian] 【求助】过渡金属配合物 NBO (2/652) sunhaitao 2010-12-12 2010-12-13 14:08:03 by winter617
[Gaussian] 【求助】如何求Fukui函数?    ( 1 2 ) (11/1913) ckch2005 2010-12-09 2010-12-13 12:46:08 by ckch2005
[Gaussian] 【求助】计算频率这样正常结束的结果正常吗? (3/830) xiaowu787 2010-12-12 2010-12-13 10:44:47 by mscic
[Gaussian] 【求助】算频谱分析怎么判断进度 (1/398) crystalzjy 2010-12-09 2010-12-13 10:33:21 by crystalzjy
[其他] 【求助】cluster?complexes? (4/929) piaoma 2010-12-12 2010-12-13 00:17:25 by liujizgd
[量化新手 ] 【求助】在优化构型时,什么时候对自由度不进行限制啊? (0/545) rongfu1937 2010-12-12 2010-12-12 23:11:32 by rongfu1937
[Gaussian] 【讨论】为何O2分子中O-O键的布居数这么小? (3/1146) hxy366 2010-12-12 2010-12-12 20:52:45 by ykwang
[Gaussian] 【求助】怎样降低收敛度? (2/407) ludeng8710 2010-12-12 2010-12-12 18:41:00 by ludeng8710
[个人文集] [专家] 【beefly个人文集】Error: Inaccurate quadrature in CalDSu的解决方法 (2/1716) beefly 2010-12-12 2010-12-12 16:43:26 by fatpig8832
[Gaussian] 【求助】6-31G*中*的含义 (3/4810) jchenah 2010-12-11 2010-12-12 12:21:57 by jyzhao1981
[Gaussian] 【求助】重金求助 泛函问题 (5/583) zyr3365754 2010-12-11 2010-12-12 11:25:49 by zyr3365754
[其他] 【其他】因为一件意料之外的事情,散点金币吧    ( 1 2 3 ) (101/3727) yjcmwgk 2010-11-30 2010-12-12 09:58:59 by green1986
[Gaussian] 【求助】优化时的输入构型会变吗 (2/462) jchenah 2010-12-11 2010-12-11 21:54:30 by gmy1990
[Gaussian] 【求助】新手如何进行优化计算 (1/362) jchenah 2010-12-11 2010-12-11 21:28:38 by 独孤狼
[其他] 【其他】昨天晚上做了一个梦    ( 1 2 ) (评阅+1) (17/1468) coolrainbow 2010-12-08 2010-12-11 17:15:09 by yongleli
[Gaussian] 【求助】希望大家帮我分析下原因 (评阅+3) (10/2286) wanfei 2010-12-10 2010-12-11 10:48:27 by wanfei
[Gaussian] [专家] 【讨论】Gaussian的办事效率咋这么低涅? (3/691) beefly 2010-12-10 2010-12-11 08:56:23 by heyo_123
[Gaussian] 【求助】求助5个原子的CCSD(t)单点能计算 (8/2475) csfn 2010-12-10 2010-12-10 21:28:16 by kekexili_08
[量化新手 ] 【求助】求解氢原子电子密度的时候遇到的4个问题 (4/1702) fangyongxinxi 2010-10-13 2010-12-10 16:40:00 by yongleli
[Gaussian] 【求助】请问GAUSSIAN中能不能实现控制每一步初猜的算法? (2/428) coolrainbow 2010-12-10 2010-12-10 16:06:35 by fatpig8832
[Gaussian] 【讨论】金属催化Cluster模型与周期性模型 (6/1852) lijingl 2010-12-10 2010-12-10 15:53:53 by csfn
[Gaussian] 【求助】二茂铁自旋度的设定? (6/2043) zhengpc3505 2010-12-10 2010-12-10 14:49:42 by manson1998
[量化图形 ] 【求助】有爱心的朋友们! (0/403) liguanghua 2010-12-10 2010-12-10 13:47:11 by liguanghua
[Gaussian] 【求助】文章接受后要多长时间才能发表J.Organomet.Chem (1/406) sunlong650 2010-12-09 2010-12-10 12:17:52 by tiechong
[Gaussian] 【求助】利用mol文件 进行高斯计算 (4/1199) guohui_Hao 2010-12-09 2010-12-10 10:48:28 by tangbaowei
[Gaussian] 【分享】斯坦福大学公开课 (0/1471) tangbaowei 2010-12-10 2010-12-10 10:45:17 by tangbaowei
[Gaussian] 【求助】gaussian view 查看输出结果 (8/1968) lyy880530 2010-11-30 2010-12-10 09:07:56 by liguanghua
[其他] 【讨论】拉普拉斯电荷分布(laplacian of the electron density) (2/539) first_yg 2010-12-09 2010-12-10 08:54:32 by lxying
[Gamess/ ] 【求助】Gamess 的安装(Ubuntu 10.10) (1/1032) pllaso 2010-12-09 2010-12-10 08:22:54 by abbott
[ChemOff ] 【求助】求助二茂铁的高斯输入文件 (3/1749) 11shishui 2010-05-04 2010-12-10 01:10:40 by zhengpc3505
[Gaussian] 【求助】高斯计算结果中的能量问题 (5/1874) niuwenyu86 2010-12-07 2010-12-09 22:43:18 by zpppanda111
[Gaussian] 【求助】高斯优化 (2/463) haibo66878779 2010-12-09 2010-12-09 21:56:48 by springxa
[量化新手 ] 【求助】CO2 的拉曼增益和振动能级? (0/357) zhoudj1983 2010-12-09 2010-12-09 15:22:31 by zhoudj1983
[量化新手 ] 【求助】请问哪位大侠有AMPAC9 & AGUI能否分享一下? (3/901) zhengpc3505 2010-11-27 2010-12-09 15:17:47 by lihb734
[量化新手 ] 【求助】量子化学 (2/392) chuyujiao 2010-11-22 2010-12-09 14:39:29 by chuyujiao
[量化图形 ] [关贴]【求助】反应路径能量图怎么画? (7/4977) hxy366 2010-12-03 2010-12-09 13:56:56 by hxy366
[其他] 【求助】ROB3LYP (1/410) hxtlc 2010-12-09 2010-12-09 12:59:54 by coolrainbow
[Gaussian] 【求助】求救:G03安装后遇到难题 (0/279) 学员pSVmfp 2010-12-09 2010-12-09 11:57:01 by zwbwldzjy
[其他] 【求助】自旋密度 (0/429) hxtlc 2010-12-09 2010-12-09 11:33:10 by hxtlc
[其他] 【求助】UNIFAC法所用的数据在哪查? (2/445) pengfeiyue 2009-07-07 2010-12-09 09:33:11 by dongyan-608
[其他] 【转载】最新研究结果显示: j. mol. struc. theochem是最可信赖的物化杂志 (评阅+3) (2/579) tiechong 2010-12-09 2010-12-09 07:57:24 by quantumor
[Gaussian] 【求助】同一个结构,G09和G03 opt计算的能量差别大吗? (7/2531) zhangwc5020 2010-12-06 2010-12-09 03:26:48 by mchen10
[其他] 【调查】大家又没有碰到过文献里报道的结果重复不出来的情况    ( 1 2 ) (12/1950) tiechong 2010-11-12 2010-12-09 01:59:27 by tiechong
[Gaussian] 【求助】b3lyp/6-311++g**的校正因子 (7/1326) lingznpmg 2010-12-07 2010-12-08 23:25:19 by lingznpmg
[NBO/AIM] 【求助】nbo分析 (3/1176) bluejh 2010-12-07 2010-12-08 17:27:45 by green1986
[Gaussian] 【讨论】过渡态能量 (12/2851) lyy880530 2010-12-07 2010-12-08 11:59:04 by boylc789
[Gaussian] 【求助】数据信息 (0/325) 4010808 2010-12-08 2010-12-08 09:41:40 by 4010808
[量化新手 ] 【求助】文献中提到的Natural occupation的单位时用e代表什么啊? (2/586) rongfu1937 2010-12-07 2010-12-08 09:00:27 by rongfu1937
[Gaussian] 【求助】高斯计算频率关键词 (1/1171) athenasxng 2010-12-07 2010-12-07 22:56:21 by abbott
[量化新手 ] 【求助】exploring那本书到了第二版是不是就绝版了? (评阅+5) (3/506) yjcmwgk 2010-12-07 2010-12-07 22:54:35 by erylingjet
[Gaussian] 【求助】高斯09中TDDFT计算吸收时的结果分析 (4/1554) zky322003 2010-12-07 2010-12-07 21:28:34 by zoujin129
[Gaussian] 【求助】gaussian的安装目录下没有examples和exerices文件夹是怎么回事? (5/1328) kanminbad 2010-12-06 2010-12-07 14:22:27 by qzhaosdu
[Gaussian] 【求助】电子态的表示方法 (3/1438) Jldbaobei 2010-12-06 2010-12-07 10:57:44 by scatcj
[Gaussian] 【求助】gaussian 无法导入hyperchem和chem3D 的.ent文件 (6/1921) fan1238081 2010-12-06 2010-12-07 10:56:39 by heyo_123
[量化新手 ] 【求助】G03W OPT (4/986) hustyh0801 2010-12-06 2010-12-07 10:47:22 by hexinchem
[Gaussian] 【求助】Gaussian 09 请问? (7/1203) sunhaitao 2010-12-02 2010-12-07 10:45:18 by hexinchem
[其他] 【求助】帮忙计算一个积分,最好是解析的结果 (3/558) 2003428036 2010-12-06 2010-12-07 10:16:50 by abbott
[Gaussian] 【求助】分子筛量化计算求助-关于自旋污染问题 (8/2465) liujodan 2009-12-29 2010-12-07 09:54:48 by winter617
[Gaussian] (悬赏50金币)【求助】高斯中如何计算磁矩?    ( 1 2 ) (18/1871) erylingjet 2009-04-27 2010-12-07 00:39:25 by winter617
[Gaussian] 【求助】B3LYP和BP86基态冲突,怎么确定基态?    ( 1 2 ) (11/2797) csfn 2010-10-23 2010-12-07 00:11:14 by qzhaosdu
[版务] 【其他】量子化学版的各位专家顾问辛苦了!    ( 1 2 ) (16/1223) erylingjet 2010-08-11 2010-12-06 23:36:21 by fegg7502
[Gaussian] 【求助】高斯计算出现空间不够的问题 (2/764) hhaifeng 2010-12-03 2010-12-06 22:48:13 by hhaifeng
[Gaussian] 【讨论】突然很想知道,大家有多少人是“拜dft教”的教众?    ( 1 2 ) (10/1294) yjcmwgk 2010-11-30 2010-12-06 20:10:03 by boylc789
[Gaussian] 【讨论】gaussian优化过程中具体在执行什么操作 (3/1714) jchenah 2010-12-03 2010-12-06 20:02:03 by boylc789
[Gaussian] 【求助】CCSD方法的好处 (1/413) liuqun 2010-12-06 2010-12-06 19:18:06 by qzhaosdu
[Gaussian] 【求助】平坦势能面下的结构优化 (4/1242) tjuZidan 2010-12-06 2010-12-06 17:19:59 by fatpig8832
[其他] 【求助】环糊精的修饰 (2/403) zmj110 2010-12-03 2010-12-06 15:55:24 by zmj110
[其他] 【求助】量子点的合成 (2/412) zsefb1988 2010-12-01 2010-12-06 14:50:17 by dfpei
[Gaussian] 【求助】电子密度图 (8/1571) hanzhang 2010-12-01 2010-12-06 14:48:29 by ustbwgs
[Gaussian] 【求助】tddft绝热近似 (4/1187) tiechong 2010-12-06 2010-12-06 13:43:02 by lihb734
[Gaussian] 【求助】Gaussian做opt+freq计算时老出现warning? (3/1280) freesea 2010-12-03 2010-12-06 11:41:23 by freesea
[Semi-em ] 【求助】重金求专家解决:如何给过渡金属加半经验参数?    ( 1 2 3 ) (22/2271) x7511413 2010-09-06 2010-12-06 10:40:44 by 小丁0912
[Gaussian] 【求助】windows下与Linux下安装高斯03的版本相同吗? (2/802) x7511413 2010-11-29 2010-12-06 10:35:30 by 小丁0912
[Gaussian] 【求助】请问高手,用高斯计算能量时在同样的初始结构上的差异 (2/476) lihuiran818 2010-12-05 2010-12-05 16:43:57 by lihuiran818
[Gaussian] 【转载】甲醛的过渡态怎么计算 (1/643) 忒行 2010-12-05 2010-12-05 16:43:37 by 忒行
[其他] 【求助】电子密度函数p=p(x,y,z)的坐标变量的物理意义 (3/2255) 明月李 2010-07-12 2010-12-05 16:39:53 by ykwang
[Gaussian] 【求助】临时文件删了 (7/1368) 4010808 2010-12-05 2010-12-05 16:11:18 by ykwang
[Gaussian] 【求助】硬盘的转速影响计算速度吗? (5/1395) zhongcm 2010-12-04 2010-12-05 08:02:38 by 0qop0
[Gaussian] 【讨论】用CAS方法对基态和激发态的几何结构进行优化 (1/679) haibo66878779 2010-12-04 2010-12-04 21:29:39 by gengle
[ADF/Dal ] 【求助】adf 如何指定核数进行计算? (1/590) zhanggao 2010-11-30 2010-12-04 16:19:36 by ifmc1234
[Gaussian] 【讨论】关于用溶剂化效应优化以后做频率分析得到的热力学量 (1/562) qzhaosdu 2010-12-04 2010-12-04 16:16:56 by ykwang
[Gaussian] 【分享】gaussian 03 中文版说明书 (3/970) jchenah 2010-11-15 2010-12-04 14:45:50 by DYZ2009
[Gaussian] 【其他】第一次试用g09w获得孔夫子名言 (评阅+1) (3/904) hq2010 2010-12-03 2010-12-03 21:10:10 by hq2010
[Gaussian] 【求助】如何比较一个分子失去质子容易,还是加上一个电子容易? (9/3059) kinginsun 2010-12-03 2010-12-03 20:07:57 by feith
[Gaussian] 【求助】恳请指点Gaussian错误信息意思 (4/1246) sunzhiguo 2010-12-03 2010-12-03 19:25:17 by sunzhiguo
[Gaussian] 【分享】PC机linux系统安装g03过程 (6/2171) haiqin28 2010-11-12 2010-12-03 17:06:43 by 568268771
[Gaussian] 【求助】ONIOM出错,请大家帮忙看一下输入文件 (0/696) sunzhiguo 2010-12-03 2010-12-03 13:54:38 by sunzhiguo
[Gaussian] 【求助】不算,计算失败 (2/342) qkzh3091 2010-12-03 2010-12-03 13:11:14 by 冬天里的骄阳
[Gaussian] 【讨论】关于CCSD(T) (2/376) baoyuan6969 2010-12-02 2010-12-03 12:46:55 by baoyuan6969
[Gaussian] 【求助】自旋污染后挂在502 (2/514) kathy2008 2010-12-03 2010-12-03 12:06:37 by honeypeng
[Gaussian] 【求助】IRC图中代表产物的点的能量要比代表反应物的点的能量低? (2/407) ludeng 2010-12-03 2010-12-03 11:52:31 by ludeng
[Gaussian] 【求助】实验室买了个GPU,请问用什么量化软件可以测试下他的性能? (4/1599) coolrainbow 2010-12-03 2010-12-03 10:30:51 by coolrainbow
[Gaussian] 【求助】求高斯09说明书。 (6/1388) sjjnew101 2010-12-02 2010-12-03 09:19:02 by 漫步云端57
[其他] 【调查】CPL, Theochem这些杂志接受文章以后有没有人帮忙修改 (3/754) tiechong 2010-12-02 2010-12-03 00:14:58 by beefly
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