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  • 计算模拟区:   |--------第一性原理
                          |--------量 子 化 学
                          |--------计 算 模 拟
                          |--------分 子 模 拟
                          |--------仿 真 模 拟
                          |--------程 序 语 言
                          |--------RCS编辑部                    欢迎访问计算模拟区各个板块,讨论学术问题
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    [竞价] DFT计算模拟,PDOS/能带/活性位/吸附能/掺杂态/结合能/过渡态/谱学模拟等 TDCQ丶小柒 2018-05-21 刚刚
    [Gaussian] 【求助】在DFT中规定特定的电子结构    ( 1 2 ) (13/249) yjcmwgk 2010-04-21 2010-04-22 09:48:50 by yjcmwgk
    [Gaussian] 【求助】构象比例分析 2 (7/229) kekexiliwolf 2010-04-16 2010-04-22 08:28:43 by hzfish
    [NBO/AIM] 【讨论】购买的NBO5.0能算NCS吗 5 (1/124) xiuhui 2010-04-21 2010-04-22 06:42:06 by beefly
    [Gaussian] 【求助】关于BSSE校正问题 (7/324) yitahutu 2009-08-06 2010-04-21 21:36:04 by zhangmt
    [量化新手 ] 【求助】有谁了解或者使用DACAPO (0/109) jinpengfei 2010-04-21 2010-04-21 20:03:18 by jinpengfei
    [其他] 【求助】分子面积去哪里能查到啊?氧化铜分子的面积 (0/67) 王kingkong 2010-04-21 2010-04-21 19:48:49 by 王kingkong
    [量化新手 ] 【求助】求助:pyquante 学习资料 (1/69) fangyongxinxi 2010-04-21 2010-04-21 18:19:07 by coolrainbow
    [Gaussian] 【求助】高斯优化求助    ( 1 2 ) 2 (12/251) 张成林 2010-04-11 2010-04-21 17:06:00 by 张成林
    [量化新手 ] 【求助】请教高人 (0/94) zzl7337 2010-04-21 2010-04-21 15:46:23 by zzl7337
    [Gaussian] 【求助】遇到了一个错误,请教如何解决。 (6/164) dukelr 2010-04-18 2010-04-21 14:58:38 by dukelr
    [Gaussian] 【求助】三重态能量用高斯怎么算? (2/107) zzl7337 2010-04-21 2010-04-21 14:23:40 by zzl7337
    [量化新手 ] 【活动】量子化学各个刊物的评价,每个评价均奖励10-30金币    ( 1 2 3 4 ) (32/1154) yjcmwgk 2009-12-27 2010-04-21 13:38:55 by wuj991
    [Gaussian] 【求助】CIS优化问题 (0/74) zzl7337 2010-04-21 2010-04-21 13:22:45 by zzl7337
    [Gaussian] 错误Uncompressed Fx but compression in L1002 5 (2/83) liujodan 2010-04-20 2010-04-21 12:55:29 by liujodan
    [Gaussian] 【求助】Gaussian03计算的时候出错 (7/155) shontao 2010-04-14 2010-04-21 11:49:12 by qq562676669
    [Gaussian] 【求助】请教如何解决#2070的错误 (4/195) beyondjun 2010-03-24 2010-04-21 10:18:35 by liuxiaocunde
    [Gaussian] 【求助】nan 代表什么 (5/181) 569480531 2010-04-20 2010-04-21 10:14:25 by liuxiaocunde
    [Gaussian] 【求助】step size ( 0.300) exceeded (2/115) 569480531 2010-04-20 2010-04-21 09:47:23 by 569480531
    [量化新手 ] 【讨论】图形转化 (3/112) 15200505003 2010-04-20 2010-04-21 08:48:19 by 3867826
    [量化新手 ] 【求助】莱布尼兹法则 4 (1/80) dreamyeye 2010-04-21 2010-04-21 08:23:24 by coolrainbow
    [Gaussian] 【求助】请问如何计算或者说是用何种实验方法计算一个离子化合物的结合能呢?谢谢 (6/171) jrayty 2009-05-22 2010-04-21 08:11:03 by hzfish
    [量化新手 ] 【求助】交叉验证系数 (0/88) 15200505003 2010-04-20 2010-04-20 21:23:04 by 15200505003
    [Gaussian] 【求助】乙烯与臭氧反应,过渡态的寻找。 (0/119) out_go_ 2010-04-20 2010-04-20 17:03:45 by out_go_
    [Gaussian] 【求助】step size ( 0.300) exceeded (0/3) 569480531 2010-04-20 2010-04-20 16:29:17 by 569480531
    [Gaussian] 【求助】The largest alpha MO coefficient (0/90) 569480531 2010-04-20 2010-04-20 16:14:44 by 569480531
    [Gaussian] 【求助】请高人指点,密度泛函mPW3PW91在高斯中的输入该怎么写? 25 (2/111) Ado 2010-04-20 2010-04-20 15:42:23 by Ado
    [其他] [关贴]【原创】分子模拟论坛确实不错 (6/39) xiuhui 2010-04-20 2010-04-20 15:23:53 by nanost
    [Gaussian] 【求助】请问如何用gaussian计算物质的吉普斯自由能变? (2/148) huilaoshu999 2010-04-19 2010-04-20 09:43:49 by hfdaiyun
    [量化新手 ] 【求助】关于氢键能量的问题 (6/195) wlily0918 2010-04-15 2010-04-20 09:14:45 by yjcmwgk
    [Gaussian] 【求助】二聚体优化 3 (3/222) 风干了 2010-04-19 2010-04-20 08:21:44 by hzfish
    [量化新手 ] 【求助】如果空间三个点的成直角三角形,已知两个点的坐标,如何求第三个点的坐标? 10 (3/149) czyzsu 2010-04-11 2010-04-19 21:18:23 by ds871820
    [量化新手 ] [关贴]【求助】错误 (5/188) hedan1215 2010-04-19 2010-04-19 21:00:36 by hedan1215
    [量化新手 ] 【求助】请教一个计算错误 1 (2/88) vigaryang 2010-04-18 2010-04-19 20:42:41 by lonewolf659
    [Molpro/ ] 【求助】Molpro的CCSD(T)得到的频率是解析的吗? (2/124) forestwolf9291 2010-04-19 2010-04-19 12:40:41 by zxs77009
    [Gaussian] 【求助】请教关于ZINDO方法 (2/173) yuxuan1976 2010-04-18 2010-04-19 10:49:42 by yuxuan1976
    [ChemOff ] 【求助】用ChemOffice计算logP (1/183) 15200505003 2010-04-19 2010-04-19 10:13:13 by sobereva
    [其他] 【其他】木虫达到100万会员的时候,斑竹会不会发奖励呀?    ( 1 2 ) (11/158) 鱼妃 2010-04-16 2010-04-19 09:21:35 by fangyongxinxi
    [Gaussian] 【求助】CCSD(T)算单点能出错 1 (7/369) Jenny0428 2010-04-14 2010-04-19 08:52:51 by Jenny0428
    [Gaussian] 【求助】MP2 计算O2分子,l999出错 (6/202) huijiany 2010-04-16 2010-04-19 08:48:35 by zhangmt
    [Gaussian] 【求助】这个chk转化为fchk,请帮忙看看是怎么回事,非常感谢 (6/193) chenxiankai 2010-04-17 2010-04-19 07:32:36 by huilaoshu999
    [Gaussian] 【求助】【求助】:计算过渡态输入文件怎么建 (5/322) yuguotianqing 2009-08-10 2010-04-18 21:59:04 by chujiajie
    [Gaussian] 【求助】激发态计算出现错误    ( 1 2 ) (10/227) railic 2010-04-03 2010-04-18 21:48:27 by chujiajie
    [Gaussian] 【求助】如何得到PES势能面图 (0/197) kekexiliwolf 2010-04-18 2010-04-18 21:21:17 by kekexiliwolf
    [Gaussian] 【求助】总是出现DEFUNCT,传说中的僵尸进程是怎么回事? (2/69) kgwang112 2009-10-23 2010-04-18 11:23:00 by bay__gulf
    [NBO/AIM] 【求助】NBO和AIM分析需要是能量最小点吗? (5/164) qzhaosdu 2010-04-07 2010-04-18 11:16:52 by zpppanda111
    [Gaussian] 【求助】chk转化fchk问题求助 (6/233) quantum999 2010-03-06 2010-04-18 09:17:58 by quantum999
    [Gaussian] 【求助】linux 下的高斯问题 (2/233) robinhoon 2009-05-15 2010-04-18 00:25:07 by bluewhale
    [其他] 【求助】集群PBS作业调度的问题 (2/93) wld0328_17 2009-08-10 2010-04-18 00:02:37 by bluewhale
    [个人文集] [专家] 【beefly个人文集】总结:Gaussian结果无法用其它程序重复的原因 (评阅+20) (7/458) beefly 2009-11-13 2010-04-17 23:06:25 by bluewhale
    [Gaussian] 【求助】远程控制liunx版的高斯出现defunct!!求高手指点 (5/141) kgwang112 2010-03-18 2010-04-17 22:44:15 by bluewhale
    [Gaussian] 【求助】请问谁有64位的linux下的Gaussian并行软件 (4/217) lb1586551 2009-08-13 2010-04-17 22:41:59 by bluewhale
    [Gaussian] 【求助】linux下安装gaussian出错    ( 1 2 ) 3 (17/297) 贾贾 2010-04-03 2010-04-17 22:33:44 by bluewhale
    [Gaussian] 【求助】B3LYP和ccsd(t)确定基态问题 (3/220) forestwolf9291 2010-04-17 2010-04-17 21:30:29 by Jasminer
    [Gaussian] 【求助】能不能用高斯计算表面增强拉曼光谱的增强因子 (3/199) 刘自纯 2010-03-31 2010-04-17 20:53:38 by GrasaVampiro
    [量化新手 ] 【讨论】二次优化 (3/126) 15200505003 2010-04-17 2010-04-17 19:29:07 by wuj991
    [Gaussian] 【求助】LINUX版本的Gaussian软件 (3/55) yanmingsun18 2010-04-16 2010-04-17 17:15:58 by yanmingsun18
    [Gaussian] 【求助】LINUX下安装Gaussian软件 (5/598) yanmingsun18 2010-04-17 2010-04-17 15:44:33 by coolrainbow
    [Gaussian] 【求助】从图上看HOMO、LUMO (9/551) 贾贾 2010-01-07 2010-04-17 15:42:41 by hfdaiyun
    [Gaussian] 【求助】如何输出波函数    ( 1 2 ) (14/216) dybf0428 2010-04-16 2010-04-17 15:10:20 by zhou2009
    [其他] 【求助】分子的电偶极矩 (0/96) 月浅浅 2010-04-17 2010-04-17 11:31:11 by 月浅浅
    [Gaussian] 【求助】大家帮忙看看怎么办? 8 (4/150) zyr3365754 2010-04-16 2010-04-17 11:18:45 by quantumor
    [Gaussian] 【求助】GAUSSIAN在LINUX中的安装问题    ( 1 2 ) 11 (12/309) zyj8119 2010-04-04 2010-04-17 11:06:34 by zyj8119
    [其他] 【求助】聚丁二烯(polybutadiene)的电子云密度是多少 1 (2/79) pengcd0632 2010-04-15 2010-04-17 09:57:33 by pengcd0632
    [Gaussian] 【求助】如何自定义混合溶剂 (3/117) 23421314 2010-04-16 2010-04-17 09:35:54 by coolrainbow
    [Gaussian] 【求助】out文件用gv3.07能打开,而用gv5.08就打不开呢 (3/137) fwenling0506 2010-04-16 2010-04-17 07:31:04 by fwenling0506
    [Gaussian] 【求助】求Gaussian 09 for windows下载地址 (7/764) pdce218 2010-03-11 2010-04-17 01:07:26 by superfan
    [Gaussian] 【求助】failed to open fragment file?求助如何解决 (3/144) 小小知了 2010-04-15 2010-04-16 20:28:58 by 小小知了
    [Gaussian] 【求助】怎么自定义溶剂 (5/233) yaoed 2010-04-12 2010-04-16 20:05:48 by bay__gulf
    [Gaussian] 【求助】请教如何找文献资料 (9/233) yuxuan1976 2010-04-15 2010-04-16 11:32:50 by yuxuan1976
    [量化新手 ] 【求助】关于立体选择性的问题 (1/86) wdsy158 2010-04-15 2010-04-16 10:46:14 by 467266420
    [Gaussian] 【求助】同位素计算 (5/236) xiubie111 2010-04-14 2010-04-16 09:50:41 by xiubie111
    [量化新手 ] 【求助】自旋轨道耦合 (3/213) 亲爱的如果 2010-04-15 2010-04-16 09:44:18 by 3867826
    [Gaussian] 【讨论】关于离子对的结合能问题 (3/105) iacwj03 2010-04-15 2010-04-16 09:21:58 by hzfish
    [Gaussian] 【讨论】键长跟键级,键能有直接关系吗?    ( 1 2 ) (19/381) qzhaosdu 2010-04-15 2010-04-16 09:05:20 by yjcmwgk
    [量化图形 ] 【求助】[EMIM]Cl结构 6 (7/266) qkzh3091 2010-04-14 2010-04-16 08:52:50 by qkzh3091
    [量化新手 ] 【求助】可视化文件 (3/92) 15200505003 2010-04-15 2010-04-16 00:07:48 by sobereva
    [Gaussian] 【求助】计算 (3/111) 15200505003 2010-04-15 2010-04-15 20:50:54 by viger87
    [Gaussian] 【求助】高对称性分子的优化问题 (7/405) wuy069 2009-11-20 2010-04-15 19:36:09 by dukelr
    [量化新手 ] 【讨论】关于电荷密度的问题 10 (0/96) wlily0918 2010-04-15 2010-04-15 19:31:50 by wlily0918
    [其他] 【求助】分子能量 6 (0/91) 我思固我在 2010-04-14 2010-04-15 16:33:55 by 我思固我在
    [Gaussian] 【求助】如何获得力常数信息呢 (0/89) 467266420 2010-04-14 2010-04-15 16:33:39 by 467266420
    [Gaussian] 【求助】求E版本高斯03程序 (1/116) liweiyi123456 2010-04-15 2010-04-15 16:05:13 by viger87
    [量化新手 ] 【没人会?还是不想理啊?】【求助】用WINDOWS登陆LINUX 提交格式。详细 (评阅+1) (4/190) gothicfat 2010-04-14 2010-04-15 15:13:09 by hugoxia
    [Gaussian] 【求助】The standard histogram binning approach 具体怎么做啊?大侠帮帮忙吧! 6 (0/35) LuPeng5366 2010-04-15 2010-04-15 13:31:11 by LuPeng5366
    [Gaussian] 【求助】做计算的同仁们,请问一般都投什么杂志? (7/206) dlstella 2010-04-14 2010-04-15 13:27:36 by yjcmwgk
    [量化新手 ] 【求助】公式推导 (5/163) dreamyeye 2010-04-14 2010-04-15 12:32:35 by qzhaosdu
    [个人文集] 精华I【小卒个人文集】做过渡态反应计算之前,应该考虑的三件事情    ( 1 2 ) (50/5843) yjcmwgk 2009-09-07 2010-04-15 10:48:47 by 梦向何方
    [Gaussian] 【求助】请教! (1/59) sunhaitao 2010-04-14 2010-04-14 22:28:42 by recoli
    [Multiwfn] 【求助】求教关于计算自然轨道生成cube文件的问题 (5/317) nkhliang 2009-06-05 2010-04-14 19:42:49 by zhou2009
    [Gaussian] 【求助】求助:高斯输出结果中的配分函数    ( 1 2 ) (11/331) Jldbaobei 2010-03-05 2010-04-14 18:50:31 by Jldbaobei
    [量化新手 ] 【求助】原子能级问题 (0/63) imunbg 2010-04-14 2010-04-14 18:32:43 by imunbg
    [Gaussian] 【求助】请教高手 4 (6/170) tangbaowei 2010-04-06 2010-04-14 16:51:54 by kekexiliwolf
    [Gaussian] 【求助】GVIEW直接调用G03 (5/140) mn51 2010-04-06 2010-04-14 16:48:17 by kekexiliwolf
    [Gaussian] 【求助】请问如何计算分子的对称数和光学异构体数?? 9 (1/122) 慢三儿 2010-04-14 2010-04-14 16:36:41 by kekexiliwolf
    [量化新手 ] 【讨论】理论有机化学最新发展 (2/157) fawnpku 2010-04-14 2010-04-14 16:34:11 by fawnpku
    [Gaussian] 【求助】自旋极化 (0/66) zhangnina626 2010-04-14 2010-04-14 15:12:03 by zhangnina626
    [量化图形 ] 【求助】如何打开大gaussian输出文件 6 (6/268) diytkib891 2010-01-12 2010-04-14 13:01:33 by zlding
    [量化图形 ] 【求助】关于画静电势面(ESP)的一点疑问    ( 1 2 ) (13/679) ZJboy 2009-10-07 2010-04-14 12:46:26 by zlding
    [量化图形 ] 【讨论】GV做静电势图 (2/248) NUPT 2010-03-23 2010-04-14 12:35:57 by zlding
    [量化新手 ] 【求助】SAC(scaling all correlation)中的scaling是什么意思啊 (3/66) dreamyeye 2010-04-13 2010-04-14 12:22:04 by dreamyeye
    [Gamess/ ] GAMESS使用B3LYP+PCM尝试计算常温下水的离解常数遇到困难,求大神帮忙解惑,谢谢! 50 (1/50) 张宇奇 2017-09-25 2017-09-25 21:09:42 by cxy3311
    [Gaussian] 请问高斯16或高斯09里面包含新泛函XYG3吗? 20 (1/50) lixiaona158 2017-09-25 2017-09-25 23:03:45 by yflchx
    [量化新手 ] outer-sphere cmd 的氢转移过渡态找不到求助,谢谢应助,不胜感激 90 (3/150) maxuexiang 2017-09-25 2017-09-25 14:19:10 by maxuexiang
    [Gaussian] 算溶剂化的关键词含义scrf 20 (2/100) 791618275 2017-09-25 2017-09-25 15:48:21 by 791618275
    [量化新手 ] 高斯09计算相互作用能,结果只有两个能量 15 (1/50) 凌风7388 2017-09-24 2017-09-25 14:17:17 by 闪思专业计算
    [Gaussian] 先小机组再用大机组解决收敛问题 20 (2/100) 791618275 2017-09-23 2017-09-25 15:54:02 by 791618275
    [Gaussian] 最近过渡态计算结果不一样 200 (3/150) 莫南帆 2017-09-23 2017-09-25 14:20:59 by 闪思专业计算
    [其他] 求助 5 (2/100) 13114635706 2017-09-22 2017-09-23 15:34:06 by 13114635706
    [Gaussian] 优化分子时能量曲线出现平稳波动不收敛,如何解决? 50 (3/150) h840473807 2017-09-22 2017-09-22 12:27:53 by coordi2per
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