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[热点] 有时候真觉得大城市人没有县城人甚至个体户幸福 苏东坡二世 2026-02-09 刚刚
[Gaussian] 【求助】急!急!急!linux安装gaussian问题(已解决) (6/957) penghcp 2008-12-02 2010-12-22 13:03:15 by penghcp
[Gaussian] 【求助】TD优化激发态 (6/987) sjjnew101 2010-12-09 2010-12-22 10:00:50 by blueybz
[Gaussian] 【求助】报错 open of exec.fil failed.怎么解决 (2/1148) cz020510210 2010-12-21 2010-12-22 00:09:28 by zhangmt
[Gaussian] 【求助】C6H5的自由基优化报错 (5/1002) kathy2008 2010-12-21 2010-12-21 23:52:22 by zhangmt
[Gaussian] 【求助】C6H5的阳离子计算报错 (评阅+2) (3/721) kathy2008 2010-12-21 2010-12-21 22:37:39 by tiechong
[Gaussian] 【求助】Gaussian计算错误L103 (3/682) angelxsw 2010-12-21 2010-12-21 20:23:45 by 泽润东方
[Gaussian] 【求助】反应路径,过渡态的问题 (1/855) vince0 2010-12-20 2010-12-21 09:42:40 by manson1998
[Gaussian] 【求助】请问固定部分原子坐标优化得到的过渡态如何进行路径(IRC)的计算 (2/516) dingniu2 2010-12-04 2010-12-21 09:34:38 by liujodan
[Gaussian] 【求助】LINUX系统IRC读取chk文件的问题 (2/636) vince0 2010-12-20 2010-12-21 08:52:59 by manson1998
[Gaussian] 【求助】氧气分子中双键的键级 (6/2473) cailianguo 2010-12-19 2010-12-20 23:17:08 by tiechong
[Gaussian] 【求助】消除虚频 (0/392) lyy880530 2010-12-20 2010-12-20 15:21:28 by lyy880530
[Gaussian] 【其他】给一个实验化学工作者打工,结果做出了这种结果……根本没法交差    ( 1 2 ) (14/1449) yjcmwgk 2010-12-18 2010-12-20 10:25:35 by yongleli
[Gaussian] 【求助】两次IRC计算结果的比较问题 (1/624) zzti314 2010-12-19 2010-12-20 09:43:16 by fatpig8832
[Gaussian] 【求助】激发态输入文件关键字求助 (2/347) zhangtianyun 2010-12-19 2010-12-20 09:00:56 by zhangtianyun
[Gaussian] 【求助】四項收斂標準第三項 >< (3/478) superAchung 2010-12-18 2010-12-20 00:12:31 by superAchung
[Gaussian] 【求助】Gaussian中的坐标系统 (1/422) yongleli 2010-12-19 2010-12-19 22:11:45 by ykwang
[Gaussian] 【求助】Hartree/Particle与Kcal/mol (2/5950) cailianguo 2010-12-19 2010-12-19 21:42:07 by hexinchem
[Gaussian] 【求助】请教如何从NBO的计算结果看出化学键的类型(西格玛键和π键) (1/775) cailianguo 2010-12-19 2010-12-19 18:51:32 by sunhaitao
[Gaussian] 【讨论】ECP的不同写法 (4/901) xiaowu787 2010-12-18 2010-12-19 18:23:18 by xiaowu787
[Gaussian] 【求助】求助一个引用问题 (7/544) hexinchem 2010-12-16 2010-12-19 17:52:15 by hexinchem
[Gaussian] 【求助】这样的反应路径如何抉择?吸热 vs 放热 (8/1736) xiaowandouer 2010-12-17 2010-12-19 12:00:37 by xiaowandouer
[Gaussian] 【求助】IRC计算后的结果如何分析? (6/1905) zzti314 2010-12-15 2010-12-18 14:26:38 by manson1998
[Gaussian] 【求助】用TDDFT优化出来激发态之后的布居分析    ( 1 2 3 ) (20/3682) xmdxn 2010-10-18 2010-12-18 09:46:43 by 8tao7
[Gaussian] 【求助】Gausssum (2/571) sunhaitao 2010-12-17 2010-12-18 08:21:33 by lihb734
[Gaussian] 【求助】请教一下NBO的out文件里我们都可以得到哪些关于分析分子的信息? (0/330) haiyanzou 2010-12-18 2010-12-18 08:03:25 by haiyanzou
[Gaussian] 【求助】怎样对钯原子增加弥散函数和极化函数----在线等 (2/527) 黄学军 2010-12-17 2010-12-17 20:57:05 by 冬天里的骄阳
[Gaussian] 【讨论】结构用opt优化不了,而用opt=z-matrix却能优化 (7/1876) boylc789 2010-12-17 2010-12-17 18:17:13 by boylc789
[Gaussian] 【求助】求助分析氧化锌的态密度和能带结构图 (0/603) goldensea7 2010-12-17 2010-12-17 16:36:12 by goldensea7
[Gaussian] 【求助】BSSE (3/390) hxtlc 2010-12-16 2010-12-17 15:34:45 by ww1987
[Gaussian] 【求助】求助 (1/280) chenzeqin 2010-12-17 2010-12-17 12:35:59 by manson1998
[Gaussian] 【求助】重金求翻译G09说明里一句话。50金 (5/634) a110119999 2010-12-16 2010-12-17 12:24:17 by calfwoo
[Gaussian] 【求助】如何增加G3MP2优化步骤? (0/266) chenzeqin 2010-12-17 2010-12-17 10:56:09 by chenzeqin
[Gaussian] 【讨论】如何快速的得到布居数? (1/1494) hxy366 2010-12-09 2010-12-17 09:39:18 by cailianguo
[Gaussian] 【求助】关于限制性优化时 提取check文件 (8/711) ludeng 2010-12-16 2010-12-17 09:31:38 by manson1998
[Gaussian] 【求助】用Gaussian计算分子的熵时,不同分子的熵的计算基准是一样的吗?谢谢 (11/2748) freesea 2010-12-15 2010-12-17 09:25:11 by ykwang
[Gaussian] 【求助】计算的阴离子的VDE值与实验值差别比较大 (7/1031) sunday6392 2010-12-15 2010-12-17 09:20:51 by tiechong
[Gaussian] 【讨论】计算发射光谱遇到的问题 (9/1103) sjjnew101 2010-12-16 2010-12-17 09:17:58 by tiechong
[Gaussian] 【求助】怎样固定原子和距离    ( 1 2 ) (14/2618) 低调先生 2010-09-08 2010-12-16 20:10:02 by boylc789
[Gaussian] 【求助】急~怎样对钯原子增加弥散函数和极化函数 (0/459) 波菜 2010-12-16 2010-12-16 19:42:46 by 波菜
[Gaussian] 【求助】高斯结果中的PID (1/366) cailianguo 2010-12-16 2010-12-16 19:10:47 by ykwang
[Gaussian] 【讨论】gdiis 的影响! (5/1138) winter617 2010-11-23 2010-12-16 17:50:48 by sculhf
[Gaussian] 【求助】如何改变高斯输入文件中原子的顺序。 (4/1804) yuyanfeiwu 2010-12-15 2010-12-16 15:30:06 by yuyanfeiwu
[Gaussian] 【求助】请教chem3d 打开速度问题 (13/1422) carlin 2010-12-09 2010-12-16 15:11:57 by boylc789
[Gaussian] 【求助】POpt关键字用不用加Z-matrix参数? (2/385) burwoad 2010-12-14 2010-12-16 14:59:22 by boylc789
[Gaussian] 【求助】用Gaussian进行分子结构优化 (4/1996) nww346 2010-12-14 2010-12-16 14:51:25 by boylc789
[Gaussian] 【求助】关于gaussian的 (12/1688) gdqtve 2010-12-11 2010-12-16 14:42:26 by boylc789
[Gaussian] 【求助】高斯计算如何得到MD模拟所需的力场数?? (2/876) Miracle922 2010-12-14 2010-12-16 14:41:17 by boylc789
[Gaussian] 【求助】gaussian 关键字的输入 (7/1502) xsw841020 2010-12-14 2010-12-16 14:38:34 by boylc789
[Gaussian] 【求助】对三原子体系(Au3和BeAu2),是否发现pseudo pseudo-Jahn-Teller存在? (2/322) 0502114073 2010-12-15 2010-12-16 13:20:36 by beefly
[Gaussian] 【求助】J. Chem. Thermodynamics杂志    ( 1 2 ) (15/1737) hexinchem 2010-12-15 2010-12-16 11:40:48 by hexinchem
[Gaussian] 【求助】量化方法 (2/315) hxtlc 2010-12-15 2010-12-16 09:01:20 by hxtlc
[Gaussian] 【求助】如何降低L914的收敛标准?谢谢 (5/819) yjcmwgk 2010-12-15 2010-12-15 21:47:19 by yjcmwgk
[Gaussian] 【求助】哪位好心人能告诉我如何优化激发态? (0/170) liguanghua 2010-12-15 2010-12-15 20:52:41 by liguanghua
[Gaussian] 【求助】优化镧系金属Tb六配位和八配位化合物报错 (2/520) sophy_06 2010-12-15 2010-12-15 14:10:09 by sophy_06
[Gaussian] 【求助】单点能 (3/1242) tuzi198711 2010-12-13 2010-12-14 19:43:48 by tuzi198711
[Gaussian] 【求助】优化收敛以后频率不完全收敛,但是任务正常结束 (12/2165) tiechong 2010-11-18 2010-12-14 17:45:27 by doublejin
[Gaussian] 【讨论】高斯中优化结构时gdiis, calcfc, calcall 的用处和具体用法。 (3/3270) loovfnd 2009-09-22 2010-12-14 16:50:41 by chuyujiao
[Gaussian] [关贴]【求助】100金币求助1个6个原子的ccsd(t)单点能计算 (16/3382) csfn 2010-12-12 2010-12-14 13:50:50 by csfn
[Gaussian] 【求助】求助尼古丁分子的Gaussian数据 (2/220) 刘自纯 2010-12-13 2010-12-14 12:05:21 by 刘自纯
[Gaussian] 【求助】opt=qst2,结构先进行优化,但优化的是哪部分? (2/352) huakai8710 2010-12-13 2010-12-14 10:28:22 by huakai8710
[Gaussian] 【求助】优化时为了节约时间,怎样设置来降低精度呢? (4/597) ludeng8710 2010-12-12 2010-12-14 02:39:50 by tiechong
[Gaussian] 【求助】所有反应都存在过渡态吗? (3/1602) 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 (3/1136) biaoxuetj 2010-11-30 2010-12-13 21:41:07 by biaoxuetj
[Gaussian] 【求助】计算超极化率 (2/684) 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) (1/594) qzhaosdu 2010-03-20 2010-12-13 15:49:50 by Jldbaobei
[Gaussian] 【求助】过渡金属配合物 NBO (2/530) sunhaitao 2010-12-12 2010-12-13 14:08:03 by winter617
[Gaussian] 【求助】如何求Fukui函数?    ( 1 2 ) (11/1586) 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? (3/570) 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 (1/311) crystalzjy 2010-12-09 2010-12-13 10:33:21 by crystalzjy
[Gaussian] 【讨论】为何O2分子中O-O键的布居数这么小? (3/932) hxy366 2010-12-12 2010-12-12 20:52:45 by ykwang
[Gaussian] 【求助】怎样降低收敛度? (2/327) ludeng8710 2010-12-12 2010-12-12 18:41:00 by ludeng8710
[Gaussian] 【求助】6-31G*中*的含义 (3/4458) jchenah 2010-12-11 2010-12-12 12:21:57 by jyzhao1981
[Gaussian] 【求助】重金求助 泛函问题 (5/452) zyr3365754 2010-12-11 2010-12-12 11:25:49 by zyr3365754
[Gaussian] 【求助】优化时的输入构型会变吗 (2/345) 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 (1/286) jchenah 2010-12-11 2010-12-11 21:28:38 by 独孤狼
[Gaussian] 【求助】希望大家帮我分析下原因 (评阅+3) (10/1683) 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? (3/555) 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 (8/2035) csfn 2010-12-10 2010-12-10 21:28:16 by kekexili_08
[Gaussian] 【求助】请问GAUSSIAN中能不能实现控制每一步初猜的算法? (2/342) 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 (6/1494) lijingl 2010-12-10 2010-12-10 15:53:53 by csfn
[Gaussian] 【求助】二茂铁自旋度的设定? (6/1458) zhengpc3505 2010-12-10 2010-12-10 14:49:42 by manson1998
[Gaussian] 【求助】文章接受后要多长时间才能发表J.Organomet.Chem (1/342) 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 (4/1017) guohui_Hao 2010-12-09 2010-12-10 10:48:28 by tangbaowei
[Gaussian] 【分享】斯坦福大学公开课 (0/1448) tangbaowei 2010-12-10 2010-12-10 10:45:17 by tangbaowei
[Gaussian] 【求助】gaussian view 查看输出结果 (8/1588) lyy880530 2010-11-30 2010-12-10 09:07:56 by liguanghua
[Gaussian] 【求助】高斯计算结果中的能量问题 (5/1548) niuwenyu86 2010-12-07 2010-12-09 22:43:18 by zpppanda111
[Gaussian] 【求助】高斯优化 (2/371) haibo66878779 2010-12-09 2010-12-09 21:56:48 by springxa
[Gaussian] 【求助】求救:G03安装后遇到难题 (0/248) 学员pSVmfp 2010-12-09 2010-12-09 11:57:01 by zwbwldzjy
[Gaussian] 【求助】同一个结构,G09和G03 opt计算的能量差别大吗? (7/1965) zhangwc5020 2010-12-06 2010-12-09 03:26:48 by mchen10
[Gaussian] 【求助】b3lyp/6-311++g**的校正因子 (7/1038) lingznpmg 2010-12-07 2010-12-08 23:25:19 by lingznpmg
[Gaussian] 【讨论】过渡态能量 (12/2108) lyy880530 2010-12-07 2010-12-08 11:59:04 by boylc789
[Gaussian] 【求助】数据信息 (0/240) 4010808 2010-12-08 2010-12-08 09:41:40 by 4010808
[Gaussian] 【求助】高斯计算频率关键词 (1/1045) athenasxng 2010-12-07 2010-12-07 22:56:21 by abbott
[Gaussian] 【求助】高斯09中TDDFT计算吸收时的结果分析 (4/1382) 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? (5/1155) kanminbad 2010-12-06 2010-12-07 14:22:27 by qzhaosdu
[Gaussian] 【求助】电子态的表示方法 (3/1107) 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 (6/1328) fan1238081 2010-12-06 2010-12-07 10:56:39 by heyo_123
[Gaussian] 【求助】Gaussian 09 请问? (7/1049) sunhaitao 2010-12-02 2010-12-07 10:45:18 by hexinchem
[Gaussian] 【求助】分子筛量化计算求助-关于自旋污染问题 (8/1810) 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 ) (18/1591) erylingjet 2009-04-27 2010-12-07 00:39:25 by winter617
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