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[热点] 限项规定 newfuzzy1 2026-01-28 刚刚
[Gaussian] 【求助】计算初学者请教 (7/638) zhangshirly 2010-09-15 2010-09-20 08:36:31 by manson1998
[Gaussian] 【求助】求一篇acs文献!! (6/415) xulisonghai 2010-09-18 2010-09-20 08:33:40 by xulisonghai
[Gaussian] 【求助】计算时中断,遇见的错误不知道怎样解决 (1/227) wutongshun 2010-09-19 2010-09-20 00:16:22 by recoli
[Gaussian] 【求助】求SBA-15分子筛量化模型 (3/591) liujodan 2010-09-11 2010-09-19 17:10:00 by meteoric30
[其他] 【求助】请教各位几个问题 (5/747) zh1987hs 2010-09-19 2010-09-19 12:34:36 by zh1987hs
[Gaussian] 【求助】g09 td计算激发态的完整关键词 (1/502) lixue510 2010-09-19 2010-09-19 11:21:45 by 新世纪
[量化新手 ] 【求助】弱问个小问题 高斯    ( 1 2 ) (10/902) shiwj 2010-09-18 2010-09-19 10:07:18 by 冬天里的骄阳
[Gaussian] 【求助】HOMO LUMO 在GVIEW里的做法 (2/574) liujodan 2010-09-17 2010-09-19 09:39:51 by liujodan
[Gaussian] 【求助】用gaussian优化物质 (2/462) 314202528 2010-09-18 2010-09-19 09:24:23 by manson1998
[其他] 【求助】指点迷津 (2/402) gmy1990 2010-09-18 2010-09-19 09:22:45 by manson1998
[Gaussian] 【求助】How to Perform a Uff Calculation (1/321) x7511413 2010-09-18 2010-09-19 09:20:07 by manson1998
[Gaussian] 【求助】oniom中的bsse问题 (9/1065) pllyf2006 2010-09-17 2010-09-19 08:36:02 by manson1998
[其他] 【求助】求助 (2/289) gmy1990 2010-09-18 2010-09-19 07:56:20 by coolrainbow
[Gaussian] 【求助】NBO分析的小问题 (0/298) huying15 2010-09-18 2010-09-18 18:18:57 by huying15
[其他] 【求助】帮忙解个题吧,谢谢 (2/472) daxue-anne 2010-06-10 2010-09-18 18:14:20 by dashyi
[Turbomo ] 【求助】辅助基组的问题 (4/1391) solarman 2010-09-04 2010-09-18 14:27:57 by solarman
[量化新手 ] 【讨论】什么叫离子的量 (2/426) 420891739 2010-09-13 2010-09-18 13:18:11 by 伟明
[NBO/AIM] 【求助】有关NBO分析求高人指教 (6/829) niuwenyu86 2010-05-19 2010-09-18 12:46:56 by erylingjet
[Gaussian] 【求助】SDD基组的确切描述    ( 1 2 ) (10/3419) shenhaige 2010-09-17 2010-09-18 12:45:42 by chrinide
[Gaussian] 【求助】轨道系数 (2/306) xiaoxiao136 2010-09-17 2010-09-17 21:54:39 by xiaoxiao136
[Gaussian] 【求助】请问用高斯做核磁计算,用什么方法和基组算更准确? (0/1290) liweiyi123456 2010-09-17 2010-09-17 14:59:50 by liweiyi123456
[Gaussian] 【讨论】大分子优化 (4/423) bluejh 2010-09-17 2010-09-17 14:16:19 by bluejh
[其他] 【经验】QMforge 计算出来的mayer bond order 是错的 (评阅+3) (3/1538) tiechong 2010-09-17 2010-09-17 12:39:43 by beefly
[Gaussian] 【求助】分子体积计算 (3/714) iacwj03 2010-09-17 2010-09-17 11:50:10 by manson1998
[ADF/Dal ] 【求助】ADF的计算结果如何在gaussian中打开? (3/409) stormfly 2010-09-16 2010-09-17 09:28:18 by stormfly
[Gaussian] 【求助】请问高斯能做P31的核磁计算吗 (4/626) liweiyi123456 2010-09-16 2010-09-17 09:19:51 by liweiyi123456
[ADF/Dal ] 【求助】ADF中 混合基组输入问题请教 (1/388) spring965 2010-09-16 2010-09-17 08:18:01 by lihb734
[Gaussian] 【求助】gaussian计算中的疑问 (2/267) zzti314 2010-09-16 2010-09-17 00:26:52 by beefly
[Gaussian] 【求助】关于含有金属离子的配合物计算问题 (7/2065) googo66 2010-06-27 2010-09-16 23:42:59 by xjyuefan
[量化图形 ] 【求助】谁能提供linux版的chemcraft吗 (1/584) tephoon78 2010-09-16 2010-09-16 19:25:40 by erylingjet
[Gaussian] 【求助】计算文件里含金属,请问怎样能得到cube (0/368) wutongshun 2010-09-16 2010-09-16 18:58:32 by wutongshun
[量化图形 ] 【求助】能级关联图怎么做的 (8/1597) xiaoxiao136 2010-09-15 2010-09-16 17:45:41 by TaoB
[Gaussian] 【求助】gview 用MO Editor 时 出错!模仿yjcmwgk大师原创35个教程如何得到cube剖面失 (1/383) xcyqyz5233 2010-09-16 2010-09-16 14:50:58 by xcyqyz5233
[其他] 【求助】请问分子能量是什么呀?用什么软件计算? (4/1386) xiaojuan20 2010-09-16 2010-09-16 11:29:04 by manson1998
[其他] 【原创】女研究僧    ( 1 2 ) (11/1155) coolrainbow 2010-09-05 2010-09-16 10:17:02 by yangyan5723
[Gaussian] 【调查】新版gaussian里同时计算单重和三重激发态的bug修正没 (1/266) tiechong 2010-09-15 2010-09-16 00:49:13 by beefly
[Gaussian] 【求助】急求助:做计算买什么电脑好    ( 1 2 ) (11/1763) smellycat623 2010-09-14 2010-09-15 23:29:42 by tiechong
[量化新手 ] 【资源】趣谈量子化学——言简意赅的量子化学入门书 (pdf+namipan) (23/3612) 狼外婆 2010-05-02 2010-09-15 17:42:41 by 游子8921
[Gaussian] 【求助】高手计算最后提交的问题 (1/423) kuangfg1987 2010-09-15 2010-09-15 15:58:52 by tjuZidan
[其他] 【求助】求助:什么软件可以模拟溶液过程? (1/540) JiDP 2010-09-15 2010-09-15 15:16:20 by yjcmwgk
[Gaussian] 【求助】gaussian计算输出中,频率以及构型优化的输出如何解释? 感谢应助者 (8/1396) zzti314 2010-09-12 2010-09-15 12:05:21 by beefly
[Gaussian] 【求助】g09-linux,为什么有些任务正常结束,有些就中间结束,没有错误信息 (0/283) 去伪存真 2010-09-15 2010-09-15 11:10:26 by 去伪存真
[NBO/AIM] 【求助】请教各位大侠AIM2000能不能潜入DMOL3算出的的波函数? (1/342) uvv2010 2010-09-14 2010-09-15 01:28:26 by beefly
[其他] 【求助】量化版的同学,请问下杂志接受所做东西"narrow"的文章?感谢 (3/418) qzhaosdu 2010-09-11 2010-09-14 22:12:39 by a349857460
[Gaussian] 【求助】求人帮翻译一句话 (2/329) sunlong650 2010-09-13 2010-09-14 22:10:04 by a349857460
[量化新手 ] 【讨论】请大侠指点一下 (1/294) ligang214 2010-09-13 2010-09-14 22:05:57 by a349857460
[Gaussian] 【求助】高斯计算光谱项出错 (5/1160) lingznpmg 2010-09-13 2010-09-14 21:46:48 by lingznpmg
[Gaussian] 【分享】如何减少个人微机高斯内存不能为“written”或“read”的小经验 (评阅+5) (3/962) noeyedragon 2010-09-14 2010-09-14 21:23:34 by lingznpmg
[量化图形 ] 【求助】哪位大侠有Gaussian View给我传一下 (4/605) sunyang1988 2010-09-14 2010-09-14 19:31:19 by sunyang1988
[量化新手 ] 【求助】想请教一下,红外的看法 (2/324) zhaoyxcas 2010-09-14 2010-09-14 16:23:22 by qzhaosdu
[Gaussian] 【求助】哪位大侠指导一下 (4/734) liuxiaomai 2010-09-08 2010-09-14 12:48:43 by LuPeng5366
[量化图形 ] 【求助】怎么才能让高斯VIEW上面的 Result 里面的Optization显示出来? (6/1175) 3867826 2010-08-20 2010-09-14 07:42:25 by dukelr
[Gaussian] 【求助】请教一个问题 (8/747) axy 2010-09-08 2010-09-13 20:29:29 by lingznpmg
[Gamess/ ] 【求助】帮我看看怎么老是出错啊 (8/1750) lb1586551 2010-09-09 2010-09-13 20:00:56 by lb1586551
[其他] 【其他】祝福 (0/224) duzq12345388 2010-09-13 2010-09-13 19:54:16 by duzq12345388
[Gaussian] 【求助】Gaussian 计算出错 (3/546) S07111072 2010-09-13 2010-09-13 18:44:16 by LuPeng5366
[其他] 【其他】祝福中 (0/231) david104 2010-09-13 2010-09-13 17:29:43 by david104
[量化新手 ] 【求助】请帮忙写出AsP (X1Σ+) molecule 的分子电子构型??? (0/191) 66jia66 2010-09-13 2010-09-13 15:25:20 by 66jia66
[Gaussian] 【求助】一个添加基组问题 (5/625) mplanck 2010-09-03 2010-09-13 15:24:00 by x7511413
[Gaussian] 【求助】关于ONIOM输入文件 (2/685) z5476t4508 2010-08-25 2010-09-13 14:01:58 by dragonli
[Gaussian] 【讨论】如何否定某一复合物结构的存在? (7/1022) piaoma 2010-09-11 2010-09-13 12:29:50 by piaoma
[Gaussian] 【求助】计算停掉了,帮忙看看什么原因 (4/599) crystalzjy 2010-09-13 2010-09-13 10:55:28 by zhangmt
[Gaussian] 【求助】高斯计算 (评阅+5) (1/409) haibo66878779 2010-09-13 2010-09-13 10:47:21 by erylingjet
[其他] 【讨论】明天华师的会议 有多少人去? (0/179) 3867826 2010-09-13 2010-09-13 10:14:01 by 3867826
[Gaussian] 【讨论】如何利用gaussian来解释关于不同合成条件下得到的两种配合物(50金币)    ( 1 2 3 ) (20/2198) faqianliu 2010-08-31 2010-09-13 09:44:59 by manson1998
[Gaussian] 【求助】优化不收敛且跳跃    ( 1 2 ) (12/1472) meteoric30 2010-09-08 2010-09-13 02:46:47 by greaticeland
[Gaussian] 【讨论】同时安装g03与g09 (9/1785) bluejh 2010-09-10 2010-09-12 19:49:04 by ifmc1234
[Gaussian] 【讨论】请问有用AMD的CPU做Gaussian计算的朋友吗? (3/2176) zhengpc3505 2010-09-12 2010-09-12 19:32:04 by zhengpc3505
[Gaussian] 【讨论】B3LYP优化好的结构,再用MP2进行优化,为什么不收敛呢? (6/685) erylingjet 2010-09-10 2010-09-12 17:05:43 by erylingjet
[其他] 【求助】求助《磁化学》 那位高人给传一下 谢谢啊 (2/416) 祝你健康 2010-09-08 2010-09-12 10:49:06 by 祝你健康
[Gaussian] 【求助】onsager模型输入格式 (评阅+5) (4/1180) 569480531 2010-09-11 2010-09-12 08:14:36 by lihb734
[Gaussian] 【求助】关于如何用关键词Freq=readISO来求指定温度和压力下的热力学参数 (5/1598) zzti314 2010-09-09 2010-09-12 08:01:47 by x7511413
[Gaussian] 【求助】gaussian计算所需要的配置? (4/600) 314202528 2010-09-06 2010-09-11 21:02:25 by zhangmt
[Gaussian] 【求助】TDDFT方法优化激发态出错 (0/671) zhengwl350 2010-09-11 2010-09-11 15:10:51 by zhengwl350
[Gaussian] 【求助】请问下面两张图是用什么软件画的呢。 (0/230) loovfnd 2010-09-11 2010-09-11 09:43:59 by loovfnd
[其他] 【求助】大分子相互作用,分子内氢键用什么软件分析较好 (2/479) x7511413 2010-09-10 2010-09-10 21:40:18 by x7511413
[Gaussian] 【求助】激发态的优化 (1/419) haibo66878779 2010-09-09 2010-09-10 17:11:56 by lfycdymax
[其他] 【求助】解单晶用什么软件解?什么意思啊? (3/1289) 3867826 2010-09-09 2010-09-10 15:24:04 by yjcmwgk
[Gaussian] 【求助】用BHandHLYP 方法优化一个含38原子的分子,怎么就那么慢? (3/1002) qinyuzhu5233 2010-09-10 2010-09-10 15:17:19 by yjcmwgk
[量化新手 ] 【求助】非线性光学系数的二能级公式 (1/336) lixue510 2010-09-09 2010-09-10 15:17:08 by ifmc1234
[其他] 【求助】请教生物催化方向 (2/228) 游子8921 2010-09-09 2010-09-10 14:40:06 by 游子8921
[Gaussian] 【求助】如何使用TDDFT的计算激发态偶极矩 (7/1857) xiaoxiong7286 2010-09-06 2010-09-10 10:36:42 by xiaoxiong7286
[Gaussian] 【求助成功】怎么用GAUSSIAN计算的结果拟合力场?    ( 1 2 ) (10/852) zyj8119 2010-04-16 2010-09-10 08:05:07 by 朙天儿
[Gaussian] 【求助】自旋污染请教 (1/1911) pinebj 2010-09-09 2010-09-09 21:35:16 by meteoric30
[Semi-em ] 【求助】09版mopac 的mullien (3/807) wangdan7674 2010-04-22 2010-09-09 20:42:41 by 小丁0912
[Gaussian] 【求助】请教关于基组大小的问题 (2/490) solarman 2010-09-09 2010-09-09 19:21:44 by cxyuan09
[Gaussian] 【求助】请教Gaussian的使用方法 (6/913) 游子8921 2010-09-08 2010-09-09 17:11:24 by 游子8921
[Gaussian] 【求助】如何用QST2寻找反应过渡态 (9/2460) zzti314 2010-09-09 2010-09-09 16:50:36 by manson1998
[Gaussian] 【求助】用counter做bsse修正三个原子片段时出错 (7/1179) luliya2005 2010-09-08 2010-09-09 12:05:15 by lb1586551
[Gaussian] 【求助】前线轨道 (4/499) sunlong650 2010-09-09 2010-09-09 11:12:29 by sunlong650
[量化新手 ] 【求助】硝基苯的分子偶极矩是多少 (3/1998) zhujunhebe 2010-01-20 2010-09-09 10:30:14 by xcyqyz5233
[Turbomo ] 【求助】ORCA激发态几何优化报错 (评阅+5) (5/1682) lihb734 2010-07-05 2010-09-09 09:54:35 by solarman
[Gaussian] 【求助】MP2\AUG--CC-PVTZ算频率时老死!!    ( 1 2 ) (金币≥50)(11/109) xulisonghai 2010-09-04 2010-09-09 09:09:17 by xulisonghai
[其他] 【求助】知道怎么在ITO玻璃片上测荧光吗? (2/307) allnewdu 2010-09-08 2010-09-09 08:48:03 by allnewdu
[Gaussian] 【求助】gv中不能显示频率 (5/629) maoyt77 2010-09-07 2010-09-09 08:44:39 by manson1998
[Gaussian] 【求助】包含过渡金属的体系的优化 (5/1428) solarman 2010-09-06 2010-09-09 08:41:34 by manson1998
[Gaussian] 【求助】高斯里有meta-GGA的DFT不 (1/544) tiechong 2010-09-08 2010-09-09 00:41:42 by beefly
[Gaussian] 【求助】怎么判断优化结果是否得到明显改善 (2/407) xiaoqian830606 2010-09-08 2010-09-08 20:38:53 by xiaoqian830606
[Gaussian] 【讨论】高斯算激发态 (1/283) haibo66878779 2010-09-08 2010-09-08 18:15:21 by ggdh
[其他] [关贴]【其他】发bb每人10个    ( 1 2 3 4 5 6 .. 27 ) (266/6557) csfn 2010-09-08 2010-09-08 16:17:55 by eastwang
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