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[热点] 申请2026年博士 wangduo1127 2025-12-15 刚刚
[Gaussian] 【讨论】激发态优化出错，高手帮忙看看吧 (2/322) 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 ) (25/1968) 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 (7/837) tangbaowei 2010-05-24 2010-05-25 07:46:30 by tangbaowei
[量化图形 ] 【求助】chemcraft (1/415) 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？ (6/696) 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 ) (10/1617) 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 (1/1246) freshman8185 2010-05-24 2010-05-24 20:55:35 by erylingjet
[Gaussian] 【求助】如何显示HOMO轨道    ( 1 2 ) (17/930) 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？ (0/193) 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 (0/405) 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 (1/197) bingyi3 2010-05-24 2010-05-24 18:12:23 by bingyi3
[Gaussian] 【讨论】TDDFT输出的结果有点怪 (2/341) 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 ) (14/1571) 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 (4/534) 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 ) (14/2002) 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 (8/1769) 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 (3/363) 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 (6/818) 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 (5/877) lihb734 2010-05-23 2010-05-24 03:38:12 by fooo
[Gaussian] 【求助】chk out (5/638) 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 (0/349) 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) (49/1998) yjcmwgk 2010-05-20 2010-05-23 11:53:51 by luobenhua
[ADF/Dal ] 【讨论】Fe4S4立方烷的spin polarization? (3/477) 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 ) (13/1510) yjcmwgk 2010-05-14 2010-05-22 20:21:06 by logsh
[Gaussian] 【求助】chk文件 (9/1786) 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 (6/1091) 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 (6/664) 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 (8/669) 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 (0/267) 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。 (2/301) out_go_ 2010-05-21 2010-05-21 15:46:24 by kekexiliwolf
[Gaussian] 【求助】关于NBO (6/690) 风干了 2010-05-18 2010-05-21 11:10:57 by 5229751
[Gamess/ ] 【求助】ILLEGAL BASIS FUNCTION REQUESTED. (3/1065) 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？ (3/385) 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 (4/1145) bluejh 2010-05-20 2010-05-21 10:37:33 by bluejh
[Gaussian] 【求助】外加电场的计算 (1/753) 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 (5/1148) 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 (3/373) 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 (3/619) liuxy861120 2010-05-20 2010-05-20 21:51:23 by erylingjet
[Gaussian] 【求助】求助赝势基组的问题 (3/1033) 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？ (8/981) 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 (6/2966) zhanping 2010-05-06 2010-05-20 19:53:41 by Miracle922
[Gamess/ ] 【求助】nffbuf已满 (1/439) 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？ (0/5924) tfpnn 2010-05-20 2010-05-20 16:49:28 by tfpnn
[Gaussian] 请删帖 (1/204) hfdaiyun 2010-05-20 2010-05-20 15:46:24 by hfdaiyun
[量化新手 ] 【求助】请教HUMOLUMO问题 (1/1696) 某马甲 2010-05-20 2010-05-20 11:08:53 by kekemi_1127
[Gaussian] 【求助】MP2单点算出错 (6/815) 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 (3/1546) mengfc 2010-05-20 2010-05-20 10:26:49 by yzcluster
[Gaussian] 【求助】计算时间 (2/472) 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) (4/417) 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 ) (11/5578) 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 (1/891) 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 (9/3748) csfn 2009-09-14 2010-05-19 21:42:05 by sunhaitao
[Gaussian] 【求助】charge transfer的定义 (4/615) 雨后晴天 2010-05-16 2010-05-19 19:21:20 by sunhaitao
[Gaussian] 【求助】做IRC出错 (5/868) 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 (0/509) 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 (6/1089) exabyss916 2010-05-17 2010-05-19 14:30:51 by exabyss916
[Gaussian] 【讨论】gaussview 计算出错 1101.exe (3/1054) 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 (0/279) 15200505003 2010-05-19 2010-05-19 10:56:01 by 15200505003
[NBO/AIM] 【求助】AIM计算要版权不？ (7/1100) 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 (0/313) 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 (9/716) faqianliu 2010-05-14 2010-05-18 18:37:11 by gjin101
[Gaussian] 【讨论】溶剂化效应 (0/566) TaoB 2010-05-18 2010-05-18 17:47:09 by TaoB
[Gaussian] 【求助】关于DKH相对论修正 (3/396) exabyss916 2010-05-18 2010-05-18 14:49:50 by exabyss916
[Gaussian] 【求助】scf 优化    ( 1 2 ) (10/818) 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 (0/820) 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） (4/661) 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 (8/1564) 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 (2/543) zmshen 2010-05-17 2010-05-17 21:56:26 by 国令天下
[ChemOff ] 【求助】计算疑问 (2/652) zhoujinwen 2010-05-16 2010-05-17 16:55:27 by free-snow
[量化新手 ] 【求助】文献阅读 (0/256) tuzi198711 2010-05-17 2010-05-17 16:09:30 by tuzi198711
[Gaussian] 【求助】输入问题    ( 1 2 ) (11/637) 风干了 2010-05-14 2010-05-17 15:27:06 by 风干了
[Gaussian] 【求助】用完全态求和（SOS）法算二阶超极化率和双光子吸收截面的问题！ (0/764) xtdut 2010-05-17 2010-05-17 13:54:34 by xtdut
[Gaussian] 【求助】高斯CASSCF的mannual和方法 (1/684) 学员NQWC8z 2010-05-17 2010-05-17 11:25:11 by lb1586551
[Gaussian] 【求助】分子筛优化问题 (9/736) tangbaowei 2010-05-11 2010-05-17 11:08:46 by tangbaowei
[Gaussian] 【求助】关于高斯计算出错及G98链接 (0/479) wangrong6758 2010-05-15 2010-05-17 10:46:53 by wangrong6758
[Gaussian] 【求助】求助 (0/362) hellogod 2010-05-17 2010-05-17 10:18:35 by hellogod
[Gaussian] 【求助】Gaussian计算报错 (6/991) zhoujinwen 2010-05-15 2010-05-17 08:53:11 by 王中学
[Gaussian] 【求助】gaussian中的能量问题 (3/504) 314202528 2010-05-15 2010-05-17 07:19:26 by yyx19840628
[HyperCh ] 【讨论】hyperchem 如何计算催化过程？ (3/475) zmshen 2010-05-14 2010-05-16 22:46:36 by kingwellnj
[Gaussian] 【求助】在gaussian中关于Gen的使用 (1/383) lb1586551 2010-05-16 2010-05-16 18:33:43 by lb1586551
[Gaussian] 【求助】势能面扫描 (6/638) kekexiliwolf 2010-05-14 2010-05-16 17:58:51 by qzhaosdu
[Gaussian] 【求助】G09能否用dft计算旋轨耦合 (5/1186) zsy-dlut 2010-05-13 2010-05-16 09:57:06 by forestwolf9291
[Gaussian] 【求助】如何用GaussianView图示稳定构象的振动频率 (2/336) yeziwon 2010-05-15 2010-05-16 08:57:07 by yeziwon
[Gaussian] 【求助】红外光谱会随温度、压强的变化而变化吗 (1/306) bingyu8011 2010-05-14 2010-05-15 21:48:50 by yytsnake
[HyperCh ] 【求助】hyperchem 中怎么把分子结构优化以及变成PDB格式 (1/693) ln_026 2010-05-14 2010-05-15 21:45:46 by yytsnake
[Gaussian] 【求助】找过渡态出错 (0/119) 314202528 2010-05-15 2010-05-15 21:34:17 by 314202528
[量化新手 ] 【求助】量子力学计算方法和从头算计算方法区别和联系？ (1/838) yangheng8052 2010-05-15 2010-05-15 10:33:11 by bay__gulf
[量化图形 ] 【求助】软件构模问题 (3/710) lmzhao 2010-05-12 2010-05-15 10:14:49 by lmzhao
[Gaussian] 【讨论】大家计算重元素的性质时有没有考虑相对论效应呢？ (7/2216) 时光匆匆 2009-07-22 2010-05-15 10:00:02 by 天空空
[Gaussian] 【求助】【求助】优化701错误，请求大家帮忙 (8/1681) YYTDD1124 2009-05-22 2010-05-15 09:09:15 by 小鱼儿1703
[Gaussian] 【求助】请教大家优化结构时双Zeta基组和三Zeta基组会产生质的差别吗？ (2/684) qzhaosdu 2010-05-14 2010-05-15 08:54:21 by 3867826
[量化新手 ] 【求助】自旋量子数 (1/670) chemfox08 2010-05-14 2010-05-15 08:40:17 by gaoxiaoli
[其他] 【紧急求助】那位兄弟姐妹有投过 J. Chem. Phys. 的    ( 1 2 3 ) (21/1359) 天空空 2010-05-14 2010-05-14 21:52:54 by dewpoint
[其他] 【其他】程序软件版活动“你帮我助，共同提高”，欢迎大家参与    ( 1 2 ) (12/776) wangen994 2010-04-01 2010-05-14 17:58:42 by fxchao
[Gaussian] 【求助】请问Dyson轨道是什么，用高斯计算在哪儿可以读出来 (7/999) kekemi_1127 2010-05-12 2010-05-14 15:21:57 by kekemi_1127
[量化新手 ] 【求助】quasispherical structure这在中文中式什么意思？ (2/588) liuxy861120 2010-03-28 2010-05-14 13:19:57 by liuxy861120
[NBO/AIM] 【求助】有人在高斯上算过核磁位移吗？NBO算法算电荷用HF/6-311++g** 会不会过时了？ (1/653) happyly3882 2010-05-13 2010-05-14 10:13:44 by Jasminer
[Gaussian] 【求助】优化结果的精度问题 (4/335) 569480531 2010-05-13 2010-05-14 09:13:49 by 569480531
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