量子化学 - 计算模拟区 - 第52页 - 小木虫论坛-学术科研互动平台

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	H-A键型指数法和对分析技术，原子类型指数法 2 (评阅-2) (1/428)	vdmzsfj 2008-05-26	2008-06-11 23:00:04 by vdmzsfj
[热点]	投英文期刊如何查重	不知道取什么名� 2026-07-17	刚刚
	［求助］如何构建50％（体积分数）的乙醇／水溶剂 2 (0/131)	cloudsea163 2008-06-11	2008-06-11 19:29:53 by cloudsea163
	[Gaussian] 【求助】gaussian 03 linux版本在哪里可以下载呀？ (0/571)	liuzhencc 2008-06-11	2008-06-11 14:57:17 by liuzhencc
	[Gaussian] [求助] 何读取HOMO-LUMO 能级的数据阿 (6/1089)	wjxu_59 2008-06-10	2008-06-11 12:36:12 by wjxu_59
	[Gaussian] 【求助】请教周期性计算的小问题(怎么没人回答啊 2 (0/98)	wanshidaji 2008-06-11	2008-06-11 11:42:05 by wanshidaji
	[Gaussian] 【求助】奇怪的终止? (9/957)	su571 2008-06-06	2008-06-11 10:41:35 by zzgyb
	【求助】怎样利用Delauney simplices计算Voronoi cell？ 20 (0/128)	issp-hao 2008-06-11	2008-06-11 08:10:00 by issp-hao
	[Gaussian] [求助]两种优化方法不知道用哪个！ (5/346)	虚谦 2008-06-07	2008-06-10 21:24:54 by 虚谦
	[Gaussian] 【求助】各种计算方法的校正因子数据表 3 (3/386)	wanshidaji 2008-06-03	2008-06-10 17:30:13 by wxjbuilder
	[Gaussian] 【求助】高斯中的电荷分布和scf=tight? (1/212)	ideal2007 2008-06-10	2008-06-10 17:27:09 by wxjbuilder
	[Gaussian] 【求助】如何通过Gaussianview获得电子云分布图 2 (8/1640)	qktscdx 2008-06-06	2008-06-10 16:32:35 by tsihu
	[Gaussian] [求助] Mulliken populations 的意思？（有金币给）[解决] (2/283)	spkeey 2008-06-08	2008-06-10 09:55:51 by spkeey
	【求助】怎样利用Delauney simplices计算Voronoi cell？ 20 (0/121)	issp-hao 2008-06-10	2008-06-10 08:14:41 by issp-hao
	[Gaussian] 【求助】关于轨道的小问题（完成） 2 (4/379)	wanshidaji 2008-06-09	2008-06-10 01:07:13 by stractor
	[求助] 有没有软件可以建立冰晶体 (0/104)	happy030116 2008-06-09	2008-06-09 12:50:17 by happy030116
	[Gaussian] [求助]大家看看这是不是算结束了啊 (5/358)	huahua1981 2008-06-08	2008-06-09 09:22:46 by huahua1981
	[Gaussian] [求助]BSSE关键词，写在哪里？ (0/179)	ems 2008-06-08	2008-06-08 22:29:52 by ems
	[求助]hyperchem 建立晶体表面问题 (0/120)	happy030116 2008-06-08	2008-06-08 21:56:16 by happy030116
	[Gaussian] 【求助】激发态优化出错原因 (0/238)	ppshanshanqiu 2008-06-06	2008-06-08 21:22:32 by ppshanshanqiu
	[Gaussian] 【求助】Cis优化一直不能收敛，也没有出错，该怎么办！ (4/329)	vividelife 2008-06-06	2008-06-08 11:59:32 by vividelife
	[Gaussian] [求助]gaussian出错，L804错误，请高手帮忙？ (5/1457)	bingfei101 2008-06-07	2008-06-08 10:58:55 by bingfei101
	【求助】用hyperchem给蛋白质分子加上一个periodic box (5/475)	veralee01 2008-06-06	2008-06-06 23:10:46 by dongping001
	[Gaussian] 【求助】TD－DFT方法计算出来的结果怎么作出相应的紫外吸收谱图 (5/550)	ppshanshanqiu 2008-06-05	2008-06-06 17:06:29 by tsihu
	［求助］计算结果的势能值为正？ (3/487)	gamma337 2008-05-26	2008-06-06 15:54:53 by honghuzlj
	[Gaussian] 使用gaussian03---Exploring Chemistry with Electronic Structure Methods 英文原版 (17/1405)	zyan988 2008-04-30	2008-06-06 15:19:40 by liboyang
	[Gaussian] 【求助】G03W C01 双核问题！ (4/449)	000xiaozhiyin 2008-06-06	2008-06-06 13:39:01 by qchem
	[Gaussian] [求助]温度的提升对吸收谱图的影响 (2/250)	tsihu 2008-06-03	2008-06-06 09:43:18 by tsihu
	[Gaussian] 【求助】两种方法算为什么有一种不收敛 (8/762)	皓儿165 2008-06-04	2008-06-06 09:39:40 by 皓儿165
	[Gaussian] 【求助】gaussian计算，输出文件中，能量的读取问题。 9 (8/1360)	majun04 2008-05-17	2008-06-06 05:15:12 by zhangsky8812
	[Gaussian] 【求助】计算cisplatin的参数时，程序报错原因？ (1/122)	acdmail1 2008-06-05	2008-06-05 20:15:26 by acdmail1
	[Gaussian] [求助]溶剂条件下优化问题 (9/1223)	zhaoguodong 2008-03-24	2008-06-05 19:10:23 by 红枫叶688
	[Gaussian] [求助] 关于分子能量的计算与处理 (7/952)	tsihu 2008-04-07	2008-06-05 18:56:52 by 红枫叶688
	[Gaussian] 【求助】高斯输出文件的数据分析资料 ( 1 2 ) 7 (14/1340)	wanshidaji 2008-04-17	2008-06-05 17:46:20 by 红枫叶688
	[Gaussian] 【求助】计算单点能时，L913出错怎么办？ 5 (评阅-5) (8/1934)	abc6394490 2008-05-11	2008-06-05 16:42:40 by 红枫叶688
	[Gaussian] [求助]如何在gaussianview中设置氢键 ( 1 2 ) (11/2465)	36du 2008-05-14	2008-06-05 16:01:27 by 红枫叶688
	[Gaussian] 【求助】有关密度泛函的几个小问题 (6/720)	emily66 2008-05-07	2008-06-05 15:58:04 by 红枫叶688
	[Gaussian] 【求助】Au簇固定优化的问题 (2/187)	nyzhaoyin 2008-06-05	2008-06-05 15:54:15 by nyzhaoyin
	[Gaussian] 【求助】B3LYP优化结构出错 (5/761)	junqiaod 2008-03-18	2008-06-05 15:38:55 by 红枫叶688
	[Gaussian] [求助]如何算一个反应中不同过渡态的比例? 1 (1/144)	zhangji3013 2008-05-29	2008-06-05 14:16:48 by zhangji3013
	[Gaussian] 【求助】关于激发态优化 (0/203)	ppshanshanqiu 2008-06-05	2008-06-05 10:36:59 by ppshanshanqiu
	[Gaussian] 【求助】cis优化的时候哪个能量是激发态能量 (3/679)	python9527 2008-06-04	2008-06-05 09:57:43 by tracy_wangrui
	[Gaussian] 【求助】优化Au簇 (4/453)	nyzhaoyin 2008-06-04	2008-06-05 09:40:21 by nyzhaoyin
	[求助]CPMD中格子构建问题 (3/384)	suny2005 2008-04-25	2008-06-05 08:57:44 by suny2005
	如何补充pdb文件里缺失的重原子 (1/194)	tecpenguin 2008-06-04	2008-06-05 08:26:15 by jilinjohn
	[Gaussian] 求助这样的体系该选什么方法和基组 (1/150)	wjg0302 2008-06-05	2008-06-05 04:02:04 by huangry2006
	[求助]通过经典分子动力学计算，能求出熵吗？ 5 (2/304)	abinitio 2008-06-03	2008-06-04 22:15:57 by abinitio
	[Gaussian] [求助]加电场不收敛 (1/210)	huahua1981 2008-05-29	2008-06-04 20:14:28 by huahua1981
	[Gaussian] 救助Gaussianview软件？ (0/165)	chenjing4210 2008-06-04	2008-06-04 20:02:29 by chenjing4210
	[Gaussian] 请教一个Gaussian的小问题 (2/178)	hankun88 2008-05-31	2008-06-04 17:29:15 by 282060290
	[Gaussian] [求助] 高斯运算问题 (1/235)	yuguotianqing 2008-05-30	2008-06-04 16:14:58 by qktscdx
	[Gaussian] [求助]高斯关掉以后怎么继续上次的计算 (9/3344)	lcl211 2008-05-21	2008-06-04 16:01:29 by qktscdx
	[Gaussian] [求助]在高斯计算分子结构中,如何标记某个原子的电荷?? (1/247)	hczheng899 2008-04-04	2008-06-04 10:41:08 by 红枫叶688
	[Gaussian] [求助]还是L9999 (4/816)	su571 2008-04-02	2008-06-04 10:39:21 by 红枫叶688
	[Gaussian] 【求助】关于LANL2DZ 对于Cu的NBO 分析感觉有点问题， (3/465)	abin21 2008-04-05	2008-06-04 10:02:51 by 红枫叶688
	[Gaussian] [求助]怎样求算原子对轨道的贡献 ( 1 2 ) (18/1526)	Sunny608 2008-04-03	2008-06-04 09:55:14 by 红枫叶688
	[Gaussian] 【求助】DFT和MP2计算结果不一样怎么办 (6/925)	kaluoyi2008 2008-06-03	2008-06-04 09:51:05 by kaluoyi2008
	[Gaussian] [求助]计算一个分子的电子亲和能怎么是负值 (6/881)	tpp001 2008-05-20	2008-06-04 09:23:35 by 红枫叶688
	[Gaussian] [求助] HOMO轨道图形如何保存 (7/1233)	gaohongmei128 2008-05-18	2008-06-04 09:12:48 by 红枫叶688
	[建议]关于CPMD的讨论 (4/634)	suny2005 2008-05-04	2008-06-04 00:28:33 by znet0201
	[Gaussian] [求助]几种DFT方法的区别？ (2/364)	spkeey 2008-06-03	2008-06-03 22:13:35 by jghe
	[Gaussian] 【求助】关于计算fukui函数的问题。 (2/276)	saphir 2008-05-20	2008-06-03 21:58:47 by 红枫叶688
	[Gaussian] [求助]:怎样得到分子的合理几何构型呢 (4/586)	sllmnls 2008-05-29	2008-06-03 20:06:57 by 红枫叶688
	[Gaussian] 【求助】弥散函数 (4/773)	songp295 2008-05-28	2008-06-03 19:20:59 by songp295
	[ChemOff ] 【求助】比chem3D精度更高，但上手不复杂的软件 (5/714)	shanfeng7872 2008-05-25	2008-06-03 17:35:38 by 红枫叶688
	【求助】我想用gromacs作动力学模拟，linux是redhat9，在虚拟机下如何安装！！ 5 (1/242)	jlp315 2008-05-24	2008-06-03 17:12:13 by tecpenguin
	[求助]在网站下载了gromacs-3.3.3可是根本就不会安装 (5/752)	tpp001 2008-05-26	2008-06-03 16:57:32 by tecpenguin
	[Gaussian] 【求助】关于构造第一原理力场 10 (0/119)	loser2007 2008-06-03	2008-06-03 16:16:37 by loser2007
	【讨论】哪个软件最适合熔盐体系做分子动力学模拟 (2/182)	abc6394490 2008-05-27	2008-06-03 16:05:10 by y1ding
	[Gaussian] 【求助】GAUSSVIEW绘制锐钛矿晶体结构 (2/731)	wanshidaji 2008-06-02	2008-06-03 08:54:01 by ustc
	[Gaussian] 【求助】计算出的过渡态能量比中间体低有可能吗？ (6/822)	liweiyi123456 2008-05-26	2008-06-03 08:51:04 by 282060290
	[Gaussian] 【求助】单点能 20 (2/342)	loser2007 2008-06-02	2008-06-03 02:18:07 by lsl6585
	[Gaussian] [求助] Δeinter 包含了 Δetherm 吗？ (1/183)	ems 2008-06-01	2008-06-02 22:03:48 by ems
	【求助】如何评价autodock的结果？ (2/368)	lifei_dut 2008-06-01	2008-06-02 21:01:36 by lifei_dut
	【求助】用什么软件计算分子大小 (7/682)	easthdm 2008-05-29	2008-06-02 18:32:55 by userhung
	[Gaussian] 【求助】算三重激发态发射光谱的能量如何算？ 3 (0/480)	jap 2008-06-02	2008-06-02 17:04:41 by jap
	[Gaussian] [求助]高斯文件转换成MS文件 (2/464)	lcl211 2008-06-01	2008-06-01 19:31:46 by jjf_sxnu
	【讨论】初级菜鸟学习Linux和Gromacs的经历入门篇（一） (10/1263)	qugm110 2008-05-29	2008-05-31 21:42:29 by fdtdpc
	[Gaussian] Gaussian紧急求助！ (4/536)	hankun88 2008-05-30	2008-05-31 20:16:13 by hankun88
	[Gaussian] 【求助】请教一个小问题 (4/473)	皓儿165 2008-05-27	2008-05-31 12:40:49 by 皓儿165
	[Gaussian] 【求助】求稀土能级图中各个能级的能量 (1/261)	lixiaona158 2008-05-31	2008-05-31 09:56:09 by beefly
	【求助】请帮忙计算图片中物质的熔点和热稳定性 15 (3/447)	ntiq 2008-05-28	2008-05-30 23:17:23 by ntiq
	【求助】新人发帖，说一说自己的郁闷----用autodock跑出了一个2G大的dlg结果。 (5/669)	foradun 2008-05-30	2008-05-30 21:46:05 by foradun
	[Gaussian] 【求助】用Guassian可以算一个化合物的三重态能级吗 5 (6/717)	liushui21 2008-05-29	2008-05-30 08:44:30 by liushui21
	[Gaussian] 【讨论】关于gauss泛函的一个小讨论！ 4 (2/251)	suntao1982 2008-05-28	2008-05-29 23:40:39 by lsl6585
	[Gaussian] [求助]高斯中怎么看电子跃迁的成分占的百分比? (3/814)	tracy_wangrui 2008-05-26	2008-05-29 16:03:55 by tracy_wangrui
	[Gaussian] 【求助】如何计算原子体积以及原子的偶极距 (2/380)	masterbug 2008-05-28	2008-05-29 12:14:40 by masterbug
	【求助】分子动力学时间步长 4 (3/1047)	gamma337 2008-05-27	2008-05-29 09:31:25 by leongxf
	［求助］为什么蛋白质的总电荷不用必须为0？ (1/320)	gwdavid 2008-05-27	2008-05-29 08:53:13 by gwdavid
	[Gaussian] 【求助】如何计算化合物种每个原子每层的spd轨道电子半径的 (1/253)	mutou1111111 2008-05-29	2008-05-29 01:31:41 by mutou1111111
	[Gaussian] [求助]：freq计算，L801出错 (0/248)	zhangrobber 2008-05-28	2008-05-28 20:39:37 by zhangrobber
	[Gaussian] [求助]guassian中用volume计算输出的半径是什么半径 (评阅+2) (1/309)	tpp001 2008-05-28	2008-05-28 20:37:03 by tpp001
	[Gaussian] 【求助】用gaussview软件打开gjf文件出错 (2/492)	veralee01 2008-05-28	2008-05-28 17:36:00 by veralee01
	[求助]关于sybyl、创腾公司代理软件购买 ( 1 2 ) 4 (14/1581)	童心 2008-05-16	2008-05-28 14:53:46 by tjegg
	【求助】用于大气化学模式研究的常用化学动力学模拟软件 1 (0/160)	flyinsky878 2008-05-28	2008-05-28 13:00:47 by flyinsky878
	[Gaussian] 【求助】请教基组小问题 (8/716)	wanshidaji 2008-05-27	2008-05-28 10:31:45 by bingfei101
	[Gaussian] 【求助】高斯运算TD的问题 (5/987)	yuguotianqing 2008-05-27	2008-05-27 21:38:38 by yuguotianqing
	[Gaussian] 【求助】如何计算一个羟丙哌嗪内的分子内氢键能 (2/293)	shaoheng86 2008-05-23	2008-05-27 16:36:08 by ustc
	[Gaussian] [求助]#gfinput iop(6/7=3) 表示什么意思？是做什么用的？谢谢！ (0/1022)	友风 2008-05-27	2008-05-27 09:41:23 by 友风
	[求助]给我的课题提下意见 ( 1 2 ) (10/1076)	coolter2001 2008-03-17	2008-05-27 09:23:09 by coolter2001

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