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[热点] 实验室接单子 Gp860DF 2026-01-14 刚刚
[其他] [已完结]什么是 single excitation 和 double excitation? (3/663) crosschannel 2015-11-15 2015-11-15 14:14:37 by WanderingHeart
[Gaussian] [已完结]过渡态IRC出现反复,反应path对称 (0/406) Jessie46 2015-11-15 2015-11-15 10:07:32 by Jessie46
[Gaussian] [已完结]能否帮我算下这两个构象的ECD图? (6/657) xwnail2003 2015-11-11 2015-11-14 21:44:38 by xwnail2003
[Gaussian] [已完结]NTO计算问题 (0/1042) 986531548 2015-11-14 2015-11-14 15:04:06 by 986531548
[Gaussian] [已完结]关于过渡态能量的问题 (8/1574) 计算化学新人 2015-11-10 2015-11-13 16:43:32 by 计算化学新人
[Gaussian] [已完结]优化分子时出错了,但没提示哪里出错了? (7/998) 干掉小白兔 2015-11-10 2015-11-13 16:19:07 by 干掉小白兔
[Linux应 ] [已完结]基函数计算方法 (6/1804) 白发魔女 2013-09-04 2015-11-13 13:51:04 by yoghurt117
[Gaussian] [已完结]HOMO-LOMO (7/3328) 沉默言慧 2015-11-12 2015-11-13 13:08:36 by 沉默言慧
[Gaussian] [已完结]关于用高斯进行二面角扭转势能的计算 (6/2809) 雨思瑶 2015-11-12 2015-11-13 12:19:14 by 雨思瑶
[Gaussian] [已完结]跪求g09 D.01 Linux版 (9/1891) huilovezhe 2015-10-29 2015-11-13 11:49:09 by yiren86
[Gaussian] [已完结]ONIOM方法之UFF (5/1477) yxfwelldone 2012-12-25 2015-11-13 06:42:21 by 那年·时光飞
[Gaussian] [已完结]求大神帮忙 算一下下文中化合物的偶极矩!! (2/515) 248706321 2015-11-09 2015-11-13 01:46:05 by 248706321
[Gaussian] [已完结]求CO2捕集吸收技术有关醇氨法反应中化学键能量分析 (2/433) wlh9home11 2015-11-10 2015-11-12 23:39:32 by wlh9home11
[Gaussian] [已完结]光诱导的反应机理怎么做? (3/807) huilovezhe 2015-11-11 2015-11-12 23:30:54 by jiaojiao0113
[量化图形 ] [已完结]请问大家发文章都用什么软件作图 (9/1988) lastzealot 2015-10-08 2015-11-12 23:22:15 by virtualzx
[Gaussian] [已完结]小弟在计算ccsd方法遇到收敛的问题 (0/333) 让你变成回忆 2015-11-12 2015-11-12 17:58:43 by 让你变成回忆
[Gaussian] [已完结]Gaussian模拟求分子键能的思路。 (0/315) 蓝甲儿 2015-11-11 2015-11-11 22:33:49 by 蓝甲儿
[Gaussian] [已完结]guass 09 for windows 32位 (0/537) 赵xiao 2015-11-11 2015-11-11 21:35:27 by 赵xiao
[量化图形 ] [已完结]VMD 模拟 (1/428) bicycle1994 2015-06-08 2015-11-11 20:19:38 by bicycle1998
[Gaussian] [已完结]QPErr --- A syntax error was detected in the input line    ( 1 2 ) (12/10136) 沉默言慧 2015-11-10 2015-11-11 16:58:03 by beefly
[Gaussian] [已完结]IOp(5/184) (0/383) mengsk 2015-11-11 2015-11-11 12:29:58 by mengsk
[量化新手 ] [已完结][关贴]请问大家知道哪里有开班利用高斯软件计算化合物绝对构型的课程吗?非常感谢 (0/377) 792193347 2015-11-10 2015-11-10 21:36:22 by 792193347
[Gaussian] [已完结][关贴]旋转能厽计算 (4/1037) 繁星寥落 2015-11-07 2015-11-10 19:23:38 by yangxing0827
[Gaussian] [已完结]新手求问 GAUSSIAN 运行 l103错误 (6/1309) 小风幻雨 2015-10-14 2015-11-10 17:30:22 by SYST
[Gaussian] [已完结]计算出错 (1/524) w824194485 2015-11-10 2015-11-10 16:56:24 by w824194485
[Gaussian] [已完结]M06-2x (0/1424) baomamotuo 2015-11-10 2015-11-10 15:04:30 by baomamotuo
[Gaussian] [已完结]求助大神:能量更高的反应中间体为什么会生成 (0/330) sdlszhanglu 2015-11-10 2015-11-10 12:46:20 by sdlszhanglu
[量化新手 ] [已完结]怎么算Bond Polarity Index(BPI)呢 (0/439) 郝玉蕾 2015-11-10 2015-11-10 10:14:27 by 郝玉蕾
[Gaussian] [已完结]对于AU和AG来说lanl2dz是最小的基组么。急!! (0/468) pxhl 2015-11-10 2015-11-10 10:00:05 by pxhl
[Gaussian] [已完结]优化后chk和log文件的结构键不一样 (2/1547) 8913813 2015-11-09 2015-11-10 08:33:19 by lgc020305
[Gaussian] [已完结]CIS计算的spin contamination特别大,该怎么办? (3/617) owl_liu 2015-11-10 2015-11-10 08:32:30 by virtualzx
[Gaussian] [已完结]新手求问 GAUSSIAN 运行 l101错误 (1/2170) 流水乖怪 2015-11-09 2015-11-10 07:43:35 by 枪下游魂
[Gaussian] [已完结]大神帮忙看看2070的错误 (1/857) 沈大大军 2015-11-09 2015-11-10 07:42:36 by 枪下游魂
[Gaussian] [已完结]Gaussian计算能带 (0/1195) mengsk 2015-11-09 2015-11-09 16:30:29 by mengsk
[量化新手 ] [已完结]分子吸附在Ni(111)2*3的超胞表面的时候最上面一层原子有一排原子消失 (2/567) Ranyanxiong 2015-07-13 2015-11-09 07:33:39 by Ranyanxiong
[Gaussian] [已完结]高斯和ADF计算共振拉曼的阻尼因子 (0/483) 天外听香 2015-11-07 2015-11-07 12:35:12 by 天外听香
[Gaussian] [已完结]Gaussian的oniom计算中固定MM区优化报错 (9/2831) 雨萍 2012-07-20 2015-11-07 06:10:59 by 那年·时光飞
[其他] [已完结]计算机辅助色谱 (0/376) jiushengming 2015-11-06 2015-11-06 22:11:28 by jiushengming
[Gaussian] [已完结]gaussian 可以计算能带结构吗 (0/531) mengsk 2015-11-06 2015-11-06 21:45:48 by mengsk
[Gaussian] [已完结]求助高斯计算时简化计算方面的文献 (1/636) 放羊的星星ljj 2014-10-13 2015-11-06 16:56:00 by yuxuu
[Gaussian] [已完结]优化出错!!! Bend failed for angle。。。!    ( 1 2 ) (13/5785) haoguoyu 2014-05-12 2015-11-06 14:31:05 by 幸运兔
[Gaussian] [已完结]100个金币求从费米接触项到超精细耦合常数之间的系数 (0/601) grape_0805 2015-11-06 2015-11-06 12:53:01 by grape_0805
[Gaussian] [已完结]理论计算超精细耦合常数的意义 (0/1366) xxinusa 2015-11-05 2015-11-05 22:03:20 by xxinusa
[Gaussian] [已完结]Gaussian模拟甲基橙分子 (0/306) 蓝甲儿 2015-11-05 2015-11-05 16:42:27 by 蓝甲儿
[Gaussian] [已完结][关贴]用qst2中计算出错,不知道是什么原因。 (0/767) 枫红无言123 2015-11-05 2015-11-05 15:47:35 by 枫红无言123
[Gaussian] [已完结]高斯view成键 (2/1518) 禁卫军 2015-09-15 2015-11-05 12:17:54 by 禁卫军
[Gaussian] [已完结]混合溶剂介电常数 急求高手解答 (4/1714) 追风de老头子 2013-04-03 2015-11-05 08:39:21 by himyou
[其他] [已完结]求Dalton 2.0源程序 (2/507) wanlaifengji 2013-07-17 2015-11-04 13:14:10 by 孙1986
[其他] [已完结]非环烯烃的红外=C-H没有显示出来,是什么原因? (0/198) 驿站 2015-11-04 2015-11-04 08:46:56 by 驿站
[Gaussian] [已完结]计算过渡态 (6/1388) Low_key 2015-11-02 2015-11-03 16:38:05 by Low_key
[Gaussian] [已完结]求两篇lanl2dz加极化函数的原始文献 (1/778) kaegi 2011-07-01 2015-11-03 11:42:44 by museld
[量化新手 ] [已完结]用高斯计算能量最低或次低构型 (3/1048) tpysdw 2015-11-02 2015-11-03 08:17:23 by kong890109
[Molpro/ ] [已完结]molpro过渡态反应路径跟踪(IRC)QSDPATH问题,不能向反应物方向优化。 (0/1117) su幕_遮 2015-11-02 2015-11-02 20:56:13 by su幕_遮
[其他] [已完结]关于VASP输入文件    ( 1 2 ) (10/1716) 计算化学新人 2015-01-21 2015-11-02 16:50:35 by huilovezhe
[Multiwfn] [已完结][b]求助:做两个轨道的电子密度差图[/b]    ( 1 2 ) (11/1926) 帅真帅真 2015-10-30 2015-11-02 15:32:39 by zhou2009
[量化新手 ] [已完结]关于算BDE的出错 (0/278) chu5263821 2015-11-02 2015-11-02 10:15:17 by chu5263821
[Gaussian] [已完结]加场field,w/cm2怎么换算到au? (0/306) alex1127 2015-11-02 2015-11-02 10:14:52 by alex1127
[其他] [已完结][关贴]量化审稿意见求助 (4/719) gougaozhan 2015-10-30 2015-11-02 08:50:28 by gougaozhan
[Gaussian] [已完结]请问高斯怎么计算有晶体结构(有cif文件)的化合物 (6/2321) 金属铑 2015-10-27 2015-11-01 09:34:03 by xieruobing
[Gaussian] [已完结]急求三氟乙酸(CF3COOH)的介电常数(动态介电常数和静态介电常数)!!! (5/1557) 何飘同学 2013-11-11 2015-11-01 05:32:47 by 何飘同学
[Gaussian] [已完结]算发光分子基态偶极距    ( 1 2 ) (17/1526) xzh410512206 2015-10-16 2015-10-31 20:59:27 by 1031100146
[Gaussian] [已完结]寻找过渡态时出错Error termination request processed by link 9999. (1/1081) createdream 2015-10-31 2015-10-31 18:50:22 by createdream
[量化图形 ] [已完结]关于量化计算软件方面的几个问题 (0/581) ningmengpian 2015-10-30 2015-10-30 21:40:26 by ningmengpian
[Gaussian] [已完结]chk文件无法查看    ( 1 2 ) (11/1501) 徐氏小浩 2015-10-29 2015-10-30 19:17:44 by lhjms
[Gaussian] [已完结]DEF计算选择基组时,加d,p是什么意思 (9/4374) huying15 2011-05-29 2015-10-30 16:44:06 by 常国敬
[Gaussian] [已完结]求问基组选择问题 (2/637) fogmoon 2015-10-24 2015-10-30 14:54:54 by fogmoon
[其他] [已完结][关贴]Boltzmann分布计算分子不同构象比例 (0/722) gougaozhan 2015-10-30 2015-10-30 14:43:59 by gougaozhan
[ChemOff ] [已完结]HOMO-LUMO gap如何计算 (5/3531) plbwin 2015-05-10 2015-10-30 13:02:18 by ycg4188
[其他] [已完结]二阶导数的,分部积分求是否为厄米算符!求助! (2/3147) solo望 2015-10-29 2015-10-30 07:41:14 by shuxue2012
[Gaussian] [已完结]HCO的激发能非常小,什么原因    ( 1 2 ) (11/771) wangz00 2014-07-30 2015-10-30 07:36:08 by wangz00
[其他] [已完结]这个杂志是哪个国家的 (4/610) 1160193784 2015-10-27 2015-10-29 21:46:14 by 1160193784
[量化图形 ] [已完结]求助GV电子密度等高线图问题 (0/532) chong89 2015-10-29 2015-10-29 17:40:24 by chong89
[Gamess/ ] [已完结]请教关于GAMESS下载的问题 (6/1566) partigiano 2014-03-27 2015-10-29 16:55:28 by science7
[其他] [已完结]急求萘二酰亚胺或者萘二酰亚胺衍生物的晶体结构 谢谢!谢谢 (0/1270) shaorong15 2015-10-29 2015-10-29 16:38:14 by shaorong15
[Gaussian] [已完结]优化结构时出现"G03W user front-end"已停止工作错误 (0/732) Sunny608 2015-10-29 2015-10-29 15:12:57 by Sunny608
[Gaussian] [已完结]要做两、三个分子之间相互作用的核磁计算,我这样的理解、操作有没有问题? (2/980) 屹度 2014-05-22 2015-10-29 10:41:58 by mingjiayuwhu
[量化新手 ] [已完结]量化基础 (5/870) wuLL 2015-10-23 2015-10-29 08:15:50 by 卡开发发
[Gaussian] [已完结]求教如何计算氢键中非键作用和共价作用的比例? (3/755) super_KCN 2015-10-28 2015-10-29 07:41:20 by ptyzsuhong
[Gaussian] [已完结]多分子体系的体系的激发态计算--第一激发态能量特别低?    ( 1 2 ) (14/1756) wbn 2015-10-28 2015-10-29 07:33:15 by 小范范1989
[Gaussian] [已完结]求各位大神帮我看下这个所用的高斯软件的计算任务是什么??急!急!!急!!! (8/1742) Jesly521 2015-10-23 2015-10-28 23:09:32 by TimKristic
[Linux应 ] [已完结][关贴]自学菜鸟求助(一时是菜鸟,一辈子都是菜鸟) (1/554) 化学多面体 2015-10-28 2015-10-28 17:34:17 by yaochuang
[Gaussian] [已完结]关于添加虚拟原子扫描势能面的问题    ( 1 2 ) (19/2668) hongsemenghuan 2015-10-26 2015-10-28 16:13:58 by hongsemenghuan
[量化图形 ] [已完结]如何绘制分子的范德华表面等值线图? (0/807) xzxueren 2015-10-28 2015-10-28 15:43:42 by xzxueren
[其他] [已完结]Hg在石墨烯上的吸附 (4/1181) 半人马ALPHA 2014-07-07 2015-10-28 13:01:49 by 杨雪宸
[Gaussian] [已完结]量化计算中的各种能量 (0/826) kobe_liuxing 2015-10-28 2015-10-28 11:30:59 by kobe_liuxing
[Gaussian] [已完结]求助氢键作用能计算输入gif文件实例 (0/303) xjcumt 2015-10-28 2015-10-28 09:26:07 by xjcumt
[Gaussian] [已完结]高斯优化分子的S0基态,计算运行保错 (8/1388) yezhonghua09 2015-10-22 2015-10-28 07:14:02 by 小范范1989
[Gaussian] [已完结]初始结构优化问题 (5/1186) ly1171193313 2015-09-25 2015-10-27 20:40:25 by w649871168
[Gaussian] [已完结]如何绘制势能剖面图 (8/3088) kobe_liuxing 2015-10-23 2015-10-27 20:22:22 by 我爱天津
[NBO/AIM] [已完结]NBO结果分析中RY键型怎么分析??? (0/616) caoss 2015-10-27 2015-10-27 19:47:16 by caoss
[文章故事] [已完结]求助关于计算化学中一个单位的含义 (3/1092) 小小笨笨虎 2015-10-15 2015-10-27 15:16:17 by 小小笨笨虎
[ChemOff ] [已完结]求助一个能够使用的chemoffice软件2010版的 (0/1982) yezhonghua09 2015-10-27 2015-10-27 14:47:07 by yezhonghua09
[其他] [已完结]求助一个量化题 (0/236) y29461 2015-10-27 2015-10-27 02:29:09 by y29461
[Gaussian] [已完结]高斯模拟计算咔唑的PL和UV光谱,为什么结果是一样的?    ( 1 2 ) (11/1625) yezhonghua09 2015-10-16 2015-10-25 21:11:10 by 小范范1989
[ADF/Dal ] [已完结]初学ADF疑问:ADF中core type与冻结内层轨道的定义问题 (4/1370) 一抹秋红 2013-05-07 2015-10-25 18:16:06 by ZHOUQIAOQIAO
[Gaussian] [已完结]这样的能垒图是怎么画的呢?    ( 1 2 ) (12/7073) ghyyhl 2012-03-12 2015-10-25 08:57:38 by harvey587
[量化新手 ] [已完结]如何计算某个分子中最弱的一个价键 (5/880) whqs8426212 2015-10-15 2015-10-25 05:55:45 by smutao
[Gaussian] [已完结]求问混合基组的输入问题 (1/481) FoggyEM 2015-10-24 2015-10-25 00:12:06 by Woodeninsect
[Gaussian] [已完结]HOMO LUMO轨道能量计算的工作类型是opt 还是energy    ( 1 2 ) (11/2496) 往事如风飘去 2015-10-21 2015-10-24 23:48:47 by ZJboy
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