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[热点] 一志愿安徽大学0817化学工程与技术，求调剂 我不是只因 2026-04-04 刚刚
[Gaussian] 【求助】关于oniom计算的bsse问题 (5/961) 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？ (3/2115) xiaojivan 2011-01-10 2011-01-12 04:35:16 by mchen10
[Gaussian] 【求助】如何能查看电子跃迁的组分 (2/470) 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 (8/814) greaticeland 2011-01-06 2011-01-11 15:51:17 by boylc789
[Gaussian] 【求助】数据读出 (2/272) bian416 2011-01-10 2011-01-11 03:16:07 by mchen10
[Gaussian] 【求助】CCSDT和CCSD(T)有何区别？ (4/3290) forestwolf9291 2011-01-07 2011-01-10 17:20:03 by jyzhao1981
[Gaussian] 【求助】原子坐标问题 (1/808) 星云4 2011-01-10 2011-01-10 17:16:38 by xj544
[Gaussian] 【求助】过度金属的多重度如何考虑？ (0/382) KevinW 2011-01-10 2011-01-10 13:46:38 by KevinW
[Gaussian] 【求助】弱弱的求助一下关于中间产物的问题 (1/336) 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 (13/6578) a-b-c 2010-12-28 2011-01-10 10:37:57 by yan824
[Gaussian] 【求助】弱弱地请教一个关于势能最小的问题 (1/531) jayff 2011-01-09 2011-01-09 22:58:15 by sculhf
[Gaussian] 【求助】gaussian/ubuntu后台运行 (1/662) 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 (0/519) 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？ (3/2831) 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) (6/1072) 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 (0/218) a-b-c 2011-01-09 2011-01-09 18:04:06 by a-b-c
[Gaussian] 【求助】.log .out (0/315) 4010808 2011-01-09 2011-01-09 13:50:19 by 4010808
[Gaussian] 【求助】高斯MP2方法计算能量的HF能量和MP2能量的区别？？？？ (4/2777) ronnie5031 2011-01-06 2011-01-08 01:32:00 by mchen10
[Gaussian] 【求助】求助 scan 的能量计算 (10/779) 阳光向上666 2011-01-07 2011-01-07 22:51:47 by 狼外婆
[Gaussian] 【求助】关于高斯计算能量的疑惑？ (4/1142) 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？ (4/951) wurongyan 2010-09-03 2011-01-07 13:36:07 by hexinchem
[Gaussian] 【求助】用TS方法总找不到过渡态 (8/1636) 569480531 2011-01-05 2011-01-07 08:42:20 by 569480531
[Gaussian] swizard软件怎么用？急！ (6/1377) gonghf07 2009-02-18 2011-01-06 18:58:51 by ZJboy
[Gaussian] 【求助】Gaussian09 优化激发态出错 (8/2159) zhengwl350 2009-12-15 2011-01-06 16:38:52 by zhengwl350
[Gaussian] 【求助】看文献时有一事不明 (5/683) xiaojivan 2011-01-05 2011-01-06 13:54:10 by zhangmt
[Gaussian] 【求助】UV-vis谱的计算 (6/1065) ikea1984 2010-12-22 2011-01-06 13:29:17 by wusongz
[Gaussian] 【求助】一个关于能量的问题 (6/891) zhx2134 2011-01-04 2011-01-06 13:01:00 by zhx2134
[Gaussian] 【求助】扫势能面出现的问题 (1/386) killfox111 2011-01-05 2011-01-06 09:41:56 by erylingjet
[Gaussian] 【求助】激发态计算---不明白的输出结果 (2/719) zhangtianyun 2010-10-18 2011-01-05 19:41:11 by x7511413
[Gaussian] 【求助】为什么优化TIO2分子会出现很大的虚频呢 (2/380) wanghui381 2011-01-05 2011-01-05 17:48:56 by wanghui381
[Gaussian] 【求助】在linux下用unix2dos. a.chk后，再也提交不了任务了。 (6/1279) kathy2008 2011-01-04 2011-01-05 16:22:44 by 吴大为
[Gaussian] 【求助】TDDFT 无语……    ( 1 2 ) (10/955) yjcmwgk 2010-12-21 2011-01-05 11:07:30 by wusongz
[Gaussian] [关贴]【求助】Gaussian09使用帮助 (12/2988) gougaozhan 2010-12-30 2011-01-04 23:06:47 by boylc789
[Gaussian] 【求助】g09中找不到溶剂化能 (1/496) 313588908 2011-01-03 2011-01-04 23:05:49 by boylc789
[Gaussian] 【求助】请教：H2O氧的2个孤电子对是否一样？ (8/1239) qzhaosdu 2011-01-03 2011-01-04 23:05:22 by boylc789
[Gaussian] 【求助】片段如何组成整体其分子轨道的相互作用 (5/1238) sunhaitao 2011-01-03 2011-01-04 21:30:05 by sunhaitao
[Gaussian] 【求助】部分优化，能量总是振荡 (6/770) kathy2008 2011-01-02 2011-01-04 20:34:58 by kathy2008
[Gaussian] 【求助】请教高手，如何用高斯09的tddft方法计算激发态 (7/2188) wutongshun 2010-11-16 2011-01-04 19:10:09 by lihb734
[Gaussian] 【求助】Gaussian 溶剂化效应 (3/1374) 314202528 2011-01-03 2011-01-04 17:23:25 by fooo
[Gaussian] 【讨论】请问TS开始进行的是什么计算？谢谢咯 (0/665) ludeng8710 2011-01-04 2011-01-04 09:36:01 by ludeng8710
[Gaussian] 【求助】IOP控制收敛标准？ (3/402) piaoma 2011-01-02 2011-01-04 01:55:42 by mchen10
[Gaussian] 【求助】读取检查点文件时，关于关键字geom=modredundant的使用的疑问 (2/631) burwoad 2010-12-30 2011-01-03 18:42:09 by boylc789
[Gaussian] 【求助】8核12GB内存的机器，MP2能算多大体系？（以基函数为准）    ( 1 2 3 4 ) (33/2028) xiaowandouer 2010-12-28 2011-01-03 11:04:07 by xiaowandouer
[Gaussian] 【求助】G03计算频率出错 (1/627) x7511413 2011-01-02 2011-01-03 03:47:39 by mchen10
[Gaussian] 【求助】过渡态自旋多重度的选择 (5/1758) liujodan 2010-12-31 2011-01-02 20:46:22 by liujodan
[Gaussian] 【分享】Gaussian09中国售价已经公布了    ( 1 2 ) (评阅+2) (10/3240) yjcmwgk 2009-06-25 2011-01-02 20:23:31 by zhengpc3505
[Gaussian] 【求助】如何计算一个分子中两个不同的部位上原子的氧化还原反应活性 (2/659) ferlich 2009-06-10 2011-01-02 19:02:22 by linzhongaiguo
[Gaussian] 【求助】ms4.3里面的gaussian问题 (评阅+1) (9/2052) zyj8119 2008-12-18 2011-01-02 12:58:19 by cg陈
[Gaussian] 【讨论】量化理论知识学习 (6/683) jchenah 2010-11-23 2011-01-01 12:27:40 by yaohuichao
[Gaussian] 【求助】Fukui指数计算问题？    ( 1 2 ) (10/5649) zxwasd 2010-01-26 2010-12-31 23:59:27 by zpppanda111
[Gaussian] 【资源】求助一个关于单点能的问题 (10/1392) zhx2134 2010-12-30 2010-12-31 08:02:16 by zhx2134
[Gaussian] 【求助】高斯软件计算光谱的问题 (1/532) oceanseah 2010-07-15 2010-12-30 18:22:18 by yasistar
[Gaussian] 【求助】Gaussian可以用来模拟气体在液体中的溶解度么？ (0/302) 小白如水 2010-12-30 2010-12-30 15:47:25 by 小白如水
[Gaussian] 【求助】G09错误，刚输进去就出错，同时出现2070、2061等等，如下，谢谢指教 (0/421) yanxiaomi688 2010-12-30 2010-12-30 15:46:26 by yanxiaomi688
[Gaussian] 【求助】什么是 global minimum structures？ (7/661) liweiyi123456 2010-12-27 2010-12-30 11:18:41 by liweiyi123456
[Gaussian] 【求助】过渡态问题 分子结构输入部分如何得来？ (27/2361) zhaoyxcas 2010-11-11 2010-12-30 11:02:46 by ludeng8710
[Gaussian] 【求助】关于fukui指数的求法，希望大虫留步啊。 (1/1144) 端木青 2010-12-30 2010-12-30 10:11:35 by sculhf
[Gaussian] 【求助】gaussian 能不能计算塞曼效应 (5/626) 银尘 2010-12-29 2010-12-30 08:26:45 by coolrainbow
[Gaussian] 【求助】吸收和荧光发射计算的几点疑惑，请大侠支招。    ( 1 2 ) (13/1954) zky322003 2010-10-29 2010-12-29 21:49:21 by ZJboy
[Gaussian] 【求助】氧分子中的双键 (4/1158) cailianguo 2010-12-22 2010-12-29 21:43:31 by Quan.
[Gaussian] 【求助】gaussian计算出错 (5/1233) niuwenyu86 2010-12-15 2010-12-29 20:16:39 by auybv
[Gaussian] 【讨论】电离势的计算 (1/964) suntao1982 2010-12-15 2010-12-29 19:08:24 by boylc789
[Gaussian] 【求助】基组求助！！！！ (5/602) LuPeng5366 2010-12-16 2010-12-29 18:44:43 by boylc789
[Gaussian] 【求助】谁能看懂这一部分，与化学键是否易断裂有关系么 (2/464) cailianguo 2010-12-16 2010-12-29 18:41:37 by boylc789
[Gaussian] 【讨论】介个振荡真好看！YEAH！    ( 1 2 ) (16/1565) erylingjet 2010-12-24 2010-12-29 17:59:22 by erylingjet
[Gaussian] 【求助】这个错误是怎么回事呢？ (7/1538) 小鱼-xf 2010-12-28 2010-12-29 17:16:14 by 小鱼-xf
[Gaussian] 【求助】Gaussian 03 优化不收敛，而且cpu占用为零 (3/906) xuelinglei 2010-12-26 2010-12-29 16:11:38 by sculhf
[Gaussian] 【求助】IRC验证问题 (2/454) panxing 2010-12-23 2010-12-29 16:08:46 by boylc789
[Gaussian] 【求助】求gaussview 3 (2/468) dark_river 2010-08-16 2010-12-29 10:00:32 by xj544
[Gaussian] 【求助】自然污染和stable (4/455) ikea1984 2010-12-24 2010-12-28 23:04:04 by boylc789
[Gaussian] 【求助】Orbital symmetries问题 (8/1275) wwjm0571 2010-12-28 2010-12-28 21:25:44 by coolrainbow
[Gaussian] 【求助】指前因子和活化能的计算 (5/1437) cailianguo 2010-12-27 2010-12-28 19:15:03 by zhangmt
[Gaussian] 【求助】有关homo,lumo的轨道能量 (4/1289) niuwenyu86 2010-12-28 2010-12-28 18:24:34 by gmy1990
[Gaussian] 【求助】补充的数据怎么找呢？ (9/708) 小丁0912 2010-12-27 2010-12-27 22:17:47 by ykwang
[Gaussian] 【讨论】国内实验与理论计算课题组 (19/4380) x7511413 2010-12-24 2010-12-27 22:03:44 by x7511413
[Gaussian] 【讨论】g03中CIS激发态优化可行性分析 (6/877) x7511413 2010-12-25 2010-12-27 21:59:44 by x7511413
[Gaussian] 【讨论】做发光的请进 (2/252) sjjnew101 2010-12-27 2010-12-27 20:51:47 by sjjnew101
[Gaussian] 【求助】关于QST2法寻找过渡态 (7/1169) angelxsw 2010-12-23 2010-12-27 14:47:39 by angelxsw
[Gaussian] 【求助】log文件已有，但chk文件拿不出来，如果只跑一遍chk文件用什么命令？（已搜无� (7/945) minisun 2010-12-27 2010-12-27 14:28:49 by pwzhou
[Gaussian] 【求助】Gaussian计算中点群的设置 (2/1609) angelxsw 2010-12-26 2010-12-27 11:23:26 by gmy1990
[Gaussian] 【求助】关于下面分子LUMO轨道的能量计算的基组选择问题 (2/505) 6304 2010-12-08 2010-12-26 08:26:01 by hustyh0801
[Gaussian] 【求助】电子亲和势与电离势问题！（急） (23/3660) LuPeng5366 2010-12-15 2010-12-25 23:49:07 by mydbb
[Gaussian] 【求助】BSSE计算出错    ( 1 2 ) (19/2450) aaq2800 2010-04-04 2010-12-25 19:43:53 by ronnie5031
[Gaussian] 【求助】gaussian计算无故停止：Cannot handle 2e integral symmetry...cannot use DS (2/657) bjwang 2010-12-24 2010-12-25 15:58:23 by bjwang
[Gaussian] 【求助】频率计算的anharmonicity effects (2/376) piaoma 2010-12-24 2010-12-24 21:00:22 by piaoma
[Gaussian] 【求助】如何得到计算的所有稳定点的<s2> values (1/357) zhangwc5020 2010-12-23 2010-12-24 09:47:53 by mchen10
[Gaussian] 【求助】Gaussian计算求助 (4/1026) gougaozhan 2010-12-23 2010-12-24 09:33:21 by manson1998
[Gaussian] 【求助】优化双层石墨烯 刚开始算就出错 弹出内存不能“written” 并且是2070错误 (1/347) yanxiaomi688 2010-12-23 2010-12-24 09:31:30 by manson1998
[Gaussian] 【求助】No lower point found -- run aborted (2/8932) cz020510210 2010-12-23 2010-12-24 09:31:05 by manson1998
[Gaussian] 【求助】g03如何计算紫外吸收光谱和荧光光谱的特征峰，命令如何编写 (3/1250) sqq0629 2010-12-23 2010-12-24 09:27:06 by gougaozhan
[Gaussian] 【求助】Gaussian 优化问题 (8/1365) zhang302 2010-12-23 2010-12-24 09:15:42 by zhang302
[Gaussian] 【求助】g03如何计算紫外吸收光谱和荧光光谱的特征峰，命令如何编写 (2/677) sqq0629 2010-12-23 2010-12-23 22:15:48 by gougaozhan
[Gaussian] 【求助】关于BSSE校正：优化后进行BSSE校正码？ (6/1379) x7511413 2010-10-30 2010-12-23 21:30:33 by x7511413
[Gaussian] 【求助】镧系金属六配位化合物的优化报错 (0/450) sophy_06 2010-12-23 2010-12-23 17:13:41 by sophy_06
[Gaussian] 【求助】有关Gaussian计算非谐anharmonic的问题 (6/889) xmdxn 2010-12-17 2010-12-23 17:09:43 by xmdxn
[Gaussian] 【求助】基组库没有的基组，用起来会有问题吗？ (0/194) qzhaosdu 2010-12-23 2010-12-23 15:05:19 by qzhaosdu
[Gaussian] 【求助】scan关键字的结果 (6/711) cailianguo 2010-12-22 2010-12-23 13:15:28 by cailianguo
[Gaussian] 【求助】9999 (4/417) angelxsw 2010-12-22 2010-12-23 10:07:48 by angelxsw
[Gaussian] 【求助】恳请大家批评指教 (7/842) chuchu6816 2010-12-22 2010-12-22 23:53:05 by boylc789
[Gaussian] 【求助】b3lyp 和 ub3lyp 可以比较吗 (2/1908) crystalzjy 2010-12-22 2010-12-22 23:17:40 by boylc789
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