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[热点] 对氯苯硼酸纯化 膦配体贵金属催� 2026-01-15 刚刚
[Gaussian] 【求助】请问跃迁偶极矩单位 (4/1132) yuxuan1976 2009-07-08 2009-07-08 23:09:26 by yuxuan1976
[Gaussian] 【求助】求助电脑配置问题 (6/879) huabangou 2009-07-07 2009-07-08 22:13:29 by penghcp
[Gaussian] 【讨论】一个关于基组设置的问题 (4/768) wmm－11 2009-07-07 2009-07-08 21:16:48 by wmm－11
[Gaussian] 【求助】Gaussian输入文件中的Multipl是什么意思呢 (6/1463) lmxue 2009-07-07 2009-07-08 20:09:06 by yjcmwgk
[Gaussian] 【求助】分子画法 (2/508) gexiaojing 2009-07-08 2009-07-08 16:39:45 by rt3454l
[Gaussian] 【求助】高斯计算出错 (4/566) gexiaojing 2009-07-08 2009-07-08 16:35:15 by rt3454l
[量化图形 ] 【求助】如何在Gaussview中打开hyperchem文件 (3/515) 贾茜 2009-07-06 2009-07-08 11:14:21 by 贾茜
[其他] 【求助】求Insight II 软件 (3/307) yyx19840628 2009-07-06 2009-07-08 09:37:40 by yyx19840628
[Gaussian] 【求助】total electron density和alpha electron denstiy的区别 (2/195) tiechong 2009-07-08 2009-07-08 09:34:50 by yjcmwgk
[Gaussian] 【求助】Gausssian 安装问题 (4/662) 03110205ch 2009-07-06 2009-07-08 09:00:06 by 王中学
[Gaussian] 【求助】忽略不收敛时对优化结果有什么影响 (4/247) yhl213 2009-07-06 2009-07-08 08:58:57 by 王中学
[Gaussian] 【求助】一些看不懂的IOP代码是什么意思？ (1/173) hxy366 2009-07-07 2009-07-08 08:57:41 by 王中学
[其他] 【求助】【求助】关于分子碎片生长    ( 1 2 ) (15/1263) wuhanhgf2002 2009-06-24 2009-07-07 17:11:18 by yalefield
[Gaussian] 【求助】红旗linux下安装gaussian，几个问题。 (4/878) loovfnd 2009-06-22 2009-07-07 14:55:00 by minbad
[Gaussian] 【讨论】请教大家Gaussian与Molpro的优缺点 (2/193) poppyly 2009-07-07 2009-07-07 13:25:57 by poppyly
[Gaussian] 【求助】如何做电荷密度图和差分电荷密度图?    ( 1 2 3 ) (24/4980) erylingjet 2009-07-02 2009-07-07 13:10:44 by yytsnake
【求助】一些看不懂的IOP代码是什么意思？【Gaussian】 (1/174) hxy366 2009-07-07 2009-07-07 12:26:44 by beefly
[Gaussian] 【求助】如何恢复linux-Gauss 计算后占据的内存 (4/205) xuhu_11 2009-07-06 2009-07-07 10:47:24 by xuhu_11
[SAPT/AO ] 【求助】我下的SWizard怎么用不了呢 (1/342) lmxue 2009-07-06 2009-07-07 10:23:25 by grape_0805
[Gaussian] 【求助】键能怎么算 (9/1050) grape_0805 2009-07-03 2009-07-07 10:19:12 by grape_0805
[Gaussian] 【求助】诚心请教Total Energy的含义！ (1/431) zlf412 2009-07-06 2009-07-07 00:42:52 by qzhaosdu
[Gaussian] 【讨论】这个体系用什么方法好呢？    ( 1 2 ) (14/762) yjcmwgk 2009-06-24 2009-07-06 20:59:11 by yytsnake
[其他] 【求助】计算方法求助 (2/464) 03110205ch 2009-07-06 2009-07-06 15:05:15 by S07111072
[Gaussian] 【求助】请问MP2计算的时间    ( 1 2 ) (11/572) 皓儿165 2009-07-02 2009-07-06 11:03:57 by 皓儿165
[Gaussian] 【求助】一条键断裂能量的计算为什么要优化断裂前后分子的结构 (2/272) CKX 2009-07-05 2009-07-06 09:51:59 by cathy-zhang7777
[Gaussian] 【求助】求助激发态的输出问题 (0/193) huabangou 2009-07-06 2009-07-06 09:17:11 by huabangou
[Gaussian] 【转帖】从HOMO和LUMO图中可以得到什么信息 (6/962) beckhansun 2009-07-03 2009-07-06 09:16:36 by xuyawen3893
[Gaussian] Gaussian03C.01应该装哪个版本的GaussianView？？ (6/575) pollyan 2008-10-27 2009-07-06 08:29:51 by yychjm0999
[Gaussian] 【求助】gaussian中的力常数矩阵如何算 (1/352) oytxtu 2009-07-05 2009-07-06 07:40:42 by yytsnake
[Gaussian] 【求助】优化时出现-nan是怎么回事啊    ( 1 2 ) (10/980) longyun80 2009-07-03 2009-07-05 22:12:34 by longyun80
[Gaussian] 【求助】自旋多重度    ( 1 2 ) (14/1971) lfengxia82 2009-06-25 2009-07-05 21:40:41 by yytsnake
[量化图形 ] 【求助】GV4出错了！ (5/385) xuyawen3893 2009-07-05 2009-07-05 19:21:01 by xuyawen3893
[Gaussian] 【求助】何谓抽氢反应,该如何计算?急急急! (4/603) xianyuan 2009-07-05 2009-07-05 17:30:06 by xianyuan
[Gaussian] 【求助】输入文件的基组问题 (9/910) YYTDD1124 2009-07-03 2009-07-05 17:05:39 by yjcmwgk
[Gaussian] 【求助】【求助】如何找中间体？ (6/617) xiao2008zhu 2009-07-02 2009-07-05 16:44:15 by yjcmwgk
[Gaussian] 【求助】nproc 干嘛用的，如何选择性读取检查点（CHK）文件 (1/153) CKX 2009-07-05 2009-07-05 16:21:15 by yjcmwgk
[Gaussian] 【求助】如何区分大小基组（basis set） (1/352) CKX 2009-07-05 2009-07-05 14:38:41 by 375642546
[其他] 【求助】【求助】研究薄膜性能，Material studio中哪个模块适合？ (3/364) lixiaowei 2009-07-03 2009-07-05 13:18:40 by qasd
[Gaussian] 【求助】优化激发态可以用B3LYP方法吗 (9/1197) lmxue 2009-06-25 2009-07-05 11:54:26 by lmxue
[Gaussian] 【求助】分子结构的优化，急 (6/955) zhumenjun 2009-07-04 2009-07-05 10:21:45 by qzhaosdu
[Gaussian] 【求助】优化S1态是出错 (6/622) nxf_2008 2009-06-28 2009-07-04 20:34:25 by nxf_2008
[Gaussian] 【求助】Route Section 撰写方法 (1/193) alexwpch 2009-07-04 2009-07-04 20:26:44 by erylingjet
[Gaussian] 【求助】g03的linux平台 (6/802) quantum999 2009-07-02 2009-07-04 18:05:02 by quantum999
[量化图形 ] 【求助】GaussianView中分子轨道的颜色的含义 (6/2551) yhl213 2009-07-02 2009-07-04 15:36:50 by zhou2009
[Gaussian] 【求助】麻烦高人解答以下问题 (0/266) sdjgdu 2009-07-04 2009-07-04 11:22:14 by sdjgdu
[Gaussian] 【求助】[求助]TD计算出错    ( 1 2 3 ) (25/1619) YYTDD1124 2009-06-09 2009-07-04 09:19:26 by YYTDD1124
[Gaussian] 【求助】求助激发态输入坐标的问题 (4/630) huabangou 2009-07-03 2009-07-04 08:52:45 by yjcmwgk
[Gaussian] 【求助】[求助]添加吸收光谱的激发态时命令行的正确写法 (5/1035) sizj 2009-06-30 2009-07-03 21:07:35 by maruimin
[Gaussian] 【求助】激发态 的电子光谱 (1/377) S07111072 2009-07-03 2009-07-03 21:05:43 by maruimin
[Gaussian] 【求助】怎样在计算性质时设定不同的温度？用什么关键词？ (5/338) YYTDD1124 2009-07-03 2009-07-03 19:59:58 by YYTDD1124
[Gaussian] 【求助】离域键 (0/111) nanasj 2009-07-03 2009-07-03 16:05:29 by nanasj
[Gaussian] 【求助】两分子的相互作用模拟 (1/204) singlefly 2009-06-30 2009-07-03 13:34:02 by yjcmwgk
[Gaussian] 【求助】PBC计算 (4/305) onion007 2009-07-01 2009-07-03 12:49:43 by yjcmwgk
[Gaussian] 【求助】频率输出文件看不了，急呀 (1/319) 王中学 2009-07-02 2009-07-03 10:40:28 by hairan
寻求帮助：在提供结构式的情况下谁能帮我算出分子大小？ 27 (5/460) cxbaoa 2008-10-15 2009-07-03 09:58:24 by cxbaoa
[Gaussian] 【求助】PCM运算不进行 (3/273) 雪狼790 2009-07-02 2009-07-03 09:15:02 by 雪狼790
[Gaussian] 【求助】1502错误 (6/472) yhl213 2009-06-28 2009-07-03 08:58:04 by feiyang1210
【求助】高斯计算输入晶体学文件问题的请教 (1/148) marise 2009-07-02 2009-07-02 21:09:18 by huihuijing6303
[Gaussian] 【求助】G03W D.01或E.01版可以支持AMD的Phenom和PhenomII CPU吗 (3/388) kohn 2009-06-28 2009-07-02 18:52:43 by yjcmwgk
[Gaussian] 【求助】Hexadecapole moment 的单位 Debye-Ang**3是什么意思？ (0/159) 0011608 2009-07-02 2009-07-02 18:31:39 by 0011608
[Gaussian] 【求助】分子轨道可视化的软件    ( 1 2 ) (14/1964) tiechong 2009-06-30 2009-07-02 17:28:01 by yjcmwgk
[其他] 【讨论】最近有没有理论化学暑期培训班？    ( 1 2 ) (14/559) 时光匆匆 2009-07-01 2009-07-02 16:55:49 by 时光匆匆
[Gaussian] 【求助】6-31+G 和6-31G+是同一回事吗？    ( 1 2 ) (12/1108) 0011608 2009-06-29 2009-07-02 16:18:26 by 282060290
[Gaussian] 【求助】out文件含义求助 (3/535) lmxue 2009-07-02 2009-07-02 15:47:39 by lmxue
[Gaussian] 【求助】计算活化能应该用那个计算值 (2/340) yhl213 2009-06-29 2009-07-02 11:23:21 by jjf_sxnu
[Gaussian] 【求助】求助高斯的计算范围 (0/179) huabangou 2009-07-02 2009-07-02 11:17:18 by huabangou
[其他] 【求助】分子动力学蒙特卡洛模拟    ( 1 2 ) (10/1135) yjmhkq 2009-03-29 2009-07-02 10:13:41 by snowrine
薄膜生长的计算机模拟原程序 KLMC (6/1355) y1ding 2008-10-14 2009-07-02 09:41:22 by sheath
[量化图形 ] 【求助】怎样用GaussView看循环数啊？ (8/450) nxf_2008 2009-06-29 2009-07-02 09:08:38 by nxf_2008
[Gaussian] 【求助】如何分析模拟出的NMR谱？ (3/335) yitahutu 2009-07-01 2009-07-02 09:05:53 by yitahutu
[Gaussian] 【求助】高斯计算中的两个问题    ( 1 2 ) (13/970) xujun0309369 2009-06-25 2009-07-01 19:29:02 by xujun0309369
[Gaussian] 【求助】新手求助建模问题    ( 1 2 ) (14/966) huabangou 2009-06-22 2009-07-01 16:50:22 by yjcmwgk
[其他] 【分享】Linux必学的60个命令 (8/678) zuomh 2009-06-16 2009-07-01 15:25:08 by whuang
[Gaussian] 【求助】程序出错，硬件问题？软件问题？    ( 1 2 ) (10/936) zlf412 2009-06-30 2009-07-01 09:12:56 by yytsnake
[Gaussian] 【求助】pt的d轨道那么具体是怎么知道的? (2/465) lengyan2723 2009-06-30 2009-06-30 21:54:05 by maomao6972
[其他] 【求助】MC的问题 (2/151) snowrine 2009-06-29 2009-06-30 21:16:24 by snowrine
[Gaussian] 【求助】大分子体系计算出现两个虚频如何调整 (3/657) Jldbaobei 2009-06-30 2009-06-30 21:08:04 by yytsnake
[Gaussian] 【求助】out文件求助 (4/294) lmxue 2009-06-30 2009-06-30 19:57:58 by huihuijing6303
[Gaussian] 【求助】Gaussian结构优化错误： Memory failure in MatTrn: (6/490) zlding 2009-06-29 2009-06-30 18:32:17 by yjcmwgk
[Gaussian] 【分享】半经验方法简介 (评阅+5) (8/1476) miaoskypop 2009-03-05 2009-06-30 16:03:22 by Jasminer
[量化图形 ] 【求助】高斯优化出的原子键 (9/1042) weixp2008 2009-06-29 2009-06-30 15:36:17 by yjcmwgk
[其他] 【求助完结】丁二酮肟离域能哪儿能查 7 (1/116) ryzou 2009-06-30 2009-06-30 15:27:07 by szmeng
[其他] 【求助】Energy/Atom 和Volume/Atom是什么，怎么计算的啊？谢谢！ (评阅+2) (1/128) davidyow 2009-06-30 2009-06-30 15:09:48 by tianlangxingaa
[Gaussian] 【求助】IRC L9999 错误 (7/575) bents 2009-06-19 2009-06-30 14:09:16 by bents
[Gaussian] 【求助】计算极化不收敛 (3/305) 1983liuhb 2009-06-24 2009-06-29 22:06:41 by S07111072
[Gaussian] 【求助】Gaussian 的NMR计算需要时间 (4/923) tiechong 2009-06-29 2009-06-29 21:53:39 by tiechong
[Gaussian] 【求助】需要看的书 (2/208) henuhaog 2009-06-28 2009-06-29 20:07:15 by erylingjet
[其他] 【求助】能否模拟计算怒森扩散的扩散系数 4 (1/315) lggm208 2009-06-29 2009-06-29 18:16:25 by lei0736
[Gaussian] 【求助】磁化率计算值和实验值之间的换算 (0/171) YYTDD1124 2009-06-29 2009-06-29 17:00:30 by YYTDD1124
[Gamess/ ] 【求助】【求助】100金币求Win系统下最新版的PCgamess软件！【求助完毕】 93 (8/513) lizhfe2003 2009-06-26 2009-06-29 14:48:57 by lizhfe2003
[Gaussian] 【求助】光谱计算CIS vs. ZINDO (6/999) bay__gulf 2009-06-28 2009-06-29 13:40:15 by yjcmwgk
[Gaussian] 【讨论】气相中结构优化成功，溶剂中产生虚频 (4/456) majun04 2009-06-28 2009-06-29 13:30:04 by yjcmwgk
[Gaussian] 【求助】【求助】AIM中原子能不能赝势处理 (3/381) spring965 2009-06-24 2009-06-29 00:59:58 by chemwy7993
[Gaussian] 【求助】求助激发态的问题 (6/652) huabangou 2009-06-27 2009-06-28 21:15:31 by zhfyg
[Gaussian] 【讨论】水分子的对称性 (2/454) henuhaog 2009-06-26 2009-06-28 19:31:34 by shaojx
[其他] 【求助】双原子的解离能 (1/313) 3867826 2009-06-28 2009-06-28 19:04:39 by shaojx
[其他] 【求助】Amber中的溶剂可否限制呢？ (0/90) yfw7210 2009-06-28 2009-06-28 14:53:22 by yfw7210
[Gaussian] 【求助】g03出错    ( 1 2 ) (11/903) 布丁3835 2009-06-14 2009-06-28 14:05:09 by 3867826
[Gaussian] 【求助】优化错误 (9/862) yuhuobuku 2009-06-26 2009-06-28 14:04:01 by 3867826
[Gaussian] 【讨论】大家谁用过混合基组啊，感觉好使吗    ( 1 2 ) (14/1256) 王中学 2009-06-24 2009-06-28 09:45:01 by 0011608
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