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[热点] 296材料专硕求调剂 202451007219 2026-04-04 刚刚
[Gaussian] 【求助】含有碘原子抑制剂的量化计算 (3/515) Ben9908 2010-05-26 2010-05-28 12:04:48 by forestwolf9291
[Gaussian] 【求助】势能面扫描时出现Logic error in SftOpn错误 (0/339) xzxueren 2010-05-28 2010-05-28 11:07:27 by xzxueren
[Gaussian] 【讨论】分子能量 (6/650) 我思固我在 2010-05-27 2010-05-28 10:51:51 by mengfc
[Gaussian] 【求助】分子势能面扫描 (3/1058) 我思固我在 2010-05-27 2010-05-28 04:29:27 by fooo
[其他] 【绘图】光电子能谱PES的模拟 (7/1352) erylingjet 2010-05-27 2010-05-27 22:07:59 by erylingjet
[ADF/Dal ] 【求助】请教各位一个事情，ADF的版权问题。 (2/473) qzhaosdu 2010-05-27 2010-05-27 17:49:10 by lihb734
[Gaussian] 【讨论】只算一个检验电子态本质的频率——节省时间 (1/287) lihb734 2010-05-27 2010-05-27 17:49:06 by coolrainbow
[量化新手 ] 【求助】L1错误    ( 1 2 ) (12/1448) hedan1215 2010-05-24 2010-05-27 16:57:57 by hedan1215
[Gaussian] 【求助】SDB-aug-cc-pVTZ 或SDB-cc-pVTZ 基组如何输入？ (1/498) wanlaifengji 2010-05-27 2010-05-27 12:48:27 by yjcmwgk
[其他] 【讨论】表面一层原子熵的求法 (0/316) hexx621 2010-05-27 2010-05-27 09:30:59 by hexx621
[其他] 【求助】Continuum Solvation Models (0/359) tuzi198711 2010-05-27 2010-05-27 08:52:23 by tuzi198711
[其他] 【求助】量子化学杂志 (4/857) 250260882 2010-05-26 2010-05-27 08:51:20 by tiechong
[Gaussian] 【求助】指前因子 (1/1096) astringent 2010-05-26 2010-05-27 01:34:20 by recoli
[Gaussian] 【求助】gaussian03 的“NtrErr Called from FileIO.”问题 (8/2510) googo66 2010-05-26 2010-05-26 22:12:48 by googo66
[Gaussian] 【求助】Gaussian能计算分子的表面积吗，怎样加关键词 (2/431) 15200505003 2010-05-25 2010-05-26 20:19:59 by huangry2006
[Gaussian] 【求助】计算频率输出结果的对称性为什么全部一样？ (0/270) yangqianliu 2010-05-26 2010-05-26 19:50:01 by yangqianliu
[Gaussian] 【求助】高斯09的内存控制方式是不是得到改进了？ (9/1991) yjcmwgk 2010-05-25 2010-05-26 18:43:58 by hairan
[Semi-em ] 【求助】[求助]如何查到某蛋白结构 (1/575) spring965 2010-05-26 2010-05-26 16:44:34 by yalefield
[Gaussian] 【求助】计算离解能需要考虑碎片优化和多重度么？谢谢    ( 1 2 ) (10/1109) Miracle922 2010-05-25 2010-05-26 13:43:34 by 3867826
[Gaussian] 【求助】频率计算报错 (2/298) 569480531 2010-05-25 2010-05-26 09:36:11 by 569480531
[Gaussian] 【求助】提取势能面上点的坐标 (3/659) tjuZidan 2010-05-25 2010-05-25 21:30:53 by kekexiliwolf
[Gaussian] 【求助】Gaussian03关键字问题 (1/306) googo66 2010-05-25 2010-05-25 21:23:40 by erylingjet
[Gaussian] 【求助】opt,freq计算结果异常 (4/708) gaoyp0114 2010-05-24 2010-05-25 20:02:11 by hairan
[其他] 【其他】发现一个现象 (评阅+1) (8/1537) coolrainbow 2010-05-20 2010-05-25 16:42:10 by bjxybl
[量化图形 ] 【求助】请问这样的分子轨道图是用什么软件画的？ (5/1550) vallen 2010-05-24 2010-05-25 16:39:41 by sunhaitao
[Gaussian] 【求助】请教，能用TDDFT优化激发态的结构吗？g03 (4/518) rabbit6115 2010-05-24 2010-05-25 16:24:27 by yling10
[量化新手 ] 【求助】aim2000计算问题 (4/599) 风干了 2010-05-12 2010-05-25 15:53:42 by 明月李
[Gaussian] 【讨论】激发态优化出错，高手帮忙看看吧 (2/355) chenxiankai 2010-05-24 2010-05-25 10:10:04 by lihb734
[Gaussian] 【求助】优化过程中结构中的两个原子为什么越跑越近，直至相接    ( 1 2 3 ) (25/2172) victoria7850 2010-05-23 2010-05-25 09:20:55 by victoria7850
[Gaussian] 【调查】请列举一些做量化的牛人及工作单位 (7/880) tangbaowei 2010-05-24 2010-05-25 07:46:30 by tangbaowei
[量化图形 ] 【求助】chemcraft (1/468) zhaoxia2501 2010-05-24 2010-05-24 22:40:35 by recoli
[量化新手 ] 【求助】C20到底是什么对称性？ (6/782) qida 2010-05-20 2010-05-24 22:37:59 by qida
[Gaussian] 【求助】请教个版权的问题    ( 1 2 ) (10/1786) aioria 2010-05-24 2010-05-24 22:33:16 by kekexiliwolf
[量化新手 ] 【求助】化学键与温度的关系 (1/1278) freshman8185 2010-05-24 2010-05-24 20:55:35 by erylingjet
[Gaussian] 【求助】如何显示HOMO轨道    ( 1 2 ) (17/990) 风干了 2010-05-20 2010-05-24 19:36:07 by 风雪江山乱
[Gaussian] 【求助】什么是固体效应？ (0/212) bingyi3 2010-05-24 2010-05-24 18:37:00 by bingyi3
[量化新手 ] 【求助】自由基电荷变化情况的讨论 (0/418) bingyi3 2010-05-24 2010-05-24 18:23:54 by bingyi3
[量化新手 ] 【求助】自由基电荷变化问题 (1/216) bingyi3 2010-05-24 2010-05-24 18:12:23 by bingyi3
[Gaussian] 【讨论】TDDFT输出的结果有点怪 (2/369) lihb734 2010-05-24 2010-05-24 16:31:42 by lihb734
[Gaussian] [关贴]【求助】高斯b3lyp/VDZ的输入文件写法    ( 1 2 ) (14/1684) tandz 2010-05-22 2010-05-24 13:12:30 by tandz
[量化新手 ] 【讨论】DFT-方法的原文献 (4/580) 3867826 2010-05-24 2010-05-24 12:58:02 by jwucn
[HyperCh ] 【求助】哪个单位有hyperchem的版权？    ( 1 2 ) (14/2225) veradpp 2009-06-16 2010-05-24 09:38:00 by hedonistful
[量化新手 ] 【求助】单重态和多重态 (8/1919) 314202528 2010-05-18 2010-05-24 09:35:45 by 鱼妃
[其他] 【求助】红帽RHEL5.3 libc.so.6问题 (3/409) gongxd325 2010-05-23 2010-05-24 09:29:50 by gongxd325
[量化新手 ] 【求助】真诚的求助，寻找方向的导师 (6/897) 66jia66 2010-05-23 2010-05-24 03:56:39 by fooo
[Gaussian] 【求助】求助高斯中的Wachters-Hay基组 (5/957) lihb734 2010-05-23 2010-05-24 03:38:12 by fooo
[Gaussian] 【求助】chk out (5/737) sunhaitao 2010-05-22 2010-05-23 15:15:02 by gyli
[量化新手 ] 【求助】优化的最大迭代次数 (0/360) ZCY2009 2010-05-23 2010-05-23 12:44:18 by ZCY2009
[其他] 【求助】我想转行了……大家帮小卒出出主意吧    ( 1 2 3 4 5 ) (评阅+60) (49/2163) yjcmwgk 2010-05-20 2010-05-23 11:53:51 by luobenhua
[ADF/Dal ] 【讨论】Fe4S4立方烷的spin polarization? (3/532) wtscrystal 2010-04-24 2010-05-23 06:32:19 by wtscrystal
[其他] 【其他】Normal Termination之前，L9999给我打印了这么一个“名言警句”    ( 1 2 ) (13/1613) yjcmwgk 2010-05-14 2010-05-22 20:21:06 by logsh
[Gaussian] 【求助】chk文件 (9/2033) dahuchang 2010-05-04 2010-05-22 19:41:29 by vigaryang
[Gaussian] 【求助】求助高手一个做过渡态输入文件的问题 (6/1166) logsh 2010-05-19 2010-05-22 19:04:02 by logsh
[量化新手 ] 【求助】请问IRC 的时候如何消除出现这种情况 (6/750) G03W 2010-05-20 2010-05-22 14:03:10 by zhengpc3505
[Gaussian] 【求助成功】这结构是同一构型嘛 (8/708) liuxianlv 2010-05-20 2010-05-22 10:09:54 by lishuai2006
[Gaussian] 【求助】gaussian溶剂光谱出现虚频太高 (0/288) zhanping 2010-05-21 2010-05-21 22:18:08 by zhanping
[Gaussian] 【求助】高斯03 断后设置，急需，求助。 (2/331) out_go_ 2010-05-21 2010-05-21 15:46:24 by kekexiliwolf
[Gaussian] 【求助】关于NBO (6/739) 风干了 2010-05-18 2010-05-21 11:10:57 by 5229751
[Gamess/ ] 【求助】ILLEGAL BASIS FUNCTION REQUESTED. (3/1137) weixp2008 2009-10-18 2010-05-21 11:10:08 by 大水牛3377
[Gaussian] 【讨论】求助 (金币≥3)(0/57) 大水牛3377 2010-05-21 2010-05-21 11:02:04 by 大水牛3377
[Gaussian] 【讨论】Gaussian能预测分子的溶解性变化吗？ (3/412) lywlion 2010-05-20 2010-05-21 10:54:38 by linzhongaiguo
[Gaussian] 【求助】高斯算锕系元素如何选基组 (4/1242) bluejh 2010-05-20 2010-05-21 10:37:33 by bluejh
[Gaussian] 【求助】外加电场的计算 (1/814) yumu0411 2010-05-20 2010-05-21 10:34:47 by erylingjet
[Gaussian] 【求助】我的这个内坐标怎么没有原子序数 (5/1203) Hansongtao 2010-05-20 2010-05-21 09:40:33 by LuPeng5366
[Gaussian] 【求助】各位大哥大姐帮我看一下构型正确吗 (3/431) liuxianlv 2010-05-20 2010-05-21 08:31:08 by kekexiliwolf
[量化新手 ] 【求助】guassian 输出文件的问题 (3/662) liuxy861120 2010-05-20 2010-05-20 21:51:23 by erylingjet
[Gaussian] 【求助】求助赝势基组的问题 (3/1092) aaacjj 2010-05-16 2010-05-20 21:15:41 by rt3454l
[Gaussian] 【求助】有用过 freq=internal 关键词计算频率的么？ (8/1059) 小虫迷 2010-05-19 2010-05-20 20:27:32 by LuPeng5366
[Gaussian] 【求助】如何用gaussian算分子偶极矩 (6/3109) zhanping 2010-05-06 2010-05-20 19:53:41 by Miracle922
[Gamess/ ] 【求助】nffbuf已满 (1/467) wanmingjie 2010-04-22 2010-05-20 18:35:04 by 大水牛3377
[量化新手 ] 【资源】光谱、波谱和能谱有什么区别和联系？ (0/6009) tfpnn 2010-05-20 2010-05-20 16:49:28 by tfpnn
[Gaussian] 请删帖 (1/216) hfdaiyun 2010-05-20 2010-05-20 15:46:24 by hfdaiyun
[量化新手 ] 【求助】请教HUMOLUMO问题 (1/1731) 某马甲 2010-05-20 2010-05-20 11:08:53 by kekemi_1127
[Gaussian] 【求助】MP2单点算出错 (6/896) caoyiyang 2010-05-14 2010-05-20 10:35:10 by caoyiyang
[量化新手 ] 【讨论】量子化学与第一性原理的关系 (3/1636) mengfc 2010-05-20 2010-05-20 10:26:49 by yzcluster
[Gaussian] 【求助】计算时间 (2/486) ww1987 2010-05-20 2010-05-20 09:06:11 by erylingjet
[量化图形 ] 【求助】gv保存时出错 (评阅+1) (4/461) wst129 2010-05-11 2010-05-19 22:09:44 by xulisonghai
[Gaussian] 【求助】如何用GaussView画比较复杂的小分子结构    ( 1 2 ) (11/5778) wjlouc 2010-05-19 2010-05-19 21:50:18 by liuzhengjun0427
[Gaussian] 【求助】后HF方法如何得到分子轨道系数 (1/903) hcwu 2010-05-19 2010-05-19 21:49:08 by coolrainbow
[Gaussian] 【求助】一个简单的gap计算问题 (9/4059) csfn 2009-09-14 2010-05-19 21:42:05 by sunhaitao
[Gaussian] 【求助】谁有Gaussian 09W吗？ (3/1315) yjshjb 2010-05-19 2010-05-19 21:00:10 by qida
[Gaussian] 【求助】charge transfer的定义 (4/674) 雨后晴天 2010-05-16 2010-05-19 19:21:20 by sunhaitao
[Gaussian] 【求助】做IRC出错 (5/944) LuPeng5366 2010-05-18 2010-05-19 17:22:45 by LuPeng5366
[Gaussian] 【求助】请教各位大侠关于冻结原子坐标的格式 (0/515) songk1125 2010-05-19 2010-05-19 16:53:40 by songk1125
[Gaussian] 【求助】关于UGBS和ANO-RCC用在DKH计算的精度 (6/1226) exabyss916 2010-05-17 2010-05-19 14:30:51 by exabyss916
[Gaussian] 【讨论】gaussview 计算出错 1101.exe (3/1152) pfsz 2010-05-18 2010-05-19 13:38:31 by pfsz
[量化新手 ] 【求助】关于Gaussian计算体积的问题 (0/295) 15200505003 2010-05-19 2010-05-19 10:56:01 by 15200505003
[NBO/AIM] 【求助】AIM计算要版权不？ (7/1165) il701 2010-05-18 2010-05-19 09:35:54 by snoopyzhao
[Gaussian] 【讨论】求教关于共振能量转移的小问题 (0/324) kewei09 2010-05-19 2010-05-19 09:26:11 by kewei09
[Gaussian] 【讨论】求助，TD-DFT计算时体系的激发波长非常大 (9/823) faqianliu 2010-05-14 2010-05-18 18:37:11 by gjin101
[Gaussian] 【讨论】溶剂化效应 (0/583) TaoB 2010-05-18 2010-05-18 17:47:09 by TaoB
[Gaussian] 【求助】关于DKH相对论修正 (3/430) exabyss916 2010-05-18 2010-05-18 14:49:50 by exabyss916
[Gaussian] 【求助】scf 优化    ( 1 2 ) (10/947) 小鱼儿1703 2010-05-15 2010-05-18 11:40:30 by 小鱼儿1703
[Gaussian] 【讨论】大家能否讨论下收缩高斯函数中“收缩”的意思 (0/829) tiancj 2010-05-18 2010-05-18 10:31:26 by tiancj
[Gaussian] 【求助】关于GaussSum图的设置问题（急哈） (4/721) 新世纪 2010-05-17 2010-05-18 08:29:13 by kekexiliwolf
[Gaussian] 【求助】关于gaussian计算的问题 (8/1686) qiwei505 2010-05-06 2010-05-18 01:11:13 by xjyuefan
[HyperCh ] 【讨论】用Hyperchem如何限定苯环进行计算 (2/577) zmshen 2010-05-17 2010-05-17 21:56:26 by 国令天下
[量化新手 ] 【经验】怎样问问题，才能得到高手的回答？ (17/2825) yjcmwgk 2009-11-24 2010-05-17 21:49:47 by xulisonghai
[ChemOff ] 【求助】计算疑问 (2/689) zhoujinwen 2010-05-16 2010-05-17 16:55:27 by free-snow
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