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[热点] 投稿精细化工 huashmo 2025-12-15 刚刚
[量化新手 ] 【求助】化学键的离子性的标准值 求助 (0/289) liuyusuc 2011-03-03 2011-03-03 12:14:51 by liuyusuc
[ADF/Dal ] 【求助】用ADF中的spin-orbit相对论如何处理自旋非限制性开壳层体系 (2/704) liyzlyz 2011-03-02 2011-03-03 11:08:03 by levyleo
[Gaussian] 【求助】求问高斯校正~~~~具体应该怎么做 BSSE (2/669) taliayoung 2011-03-02 2011-03-03 10:51:09 by taliayoung
[Molpro/ ] 【求助】请教molpro计算过程中的问题 (0/662) hongsheng419521 2011-03-03 2011-03-03 10:39:46 by hongsheng419521
[量化图形 ] 【求助】今天重装了下电脑XP系统 装上gaussview怎么不能用了 点打开后自己马上关掉 (4/852) cxc521 2011-02-20 2011-03-03 09:29:31 by cxc521
[Gaussian] 【求助】TDDFT计算结果 (5/654) onion007 2011-02-28 2011-03-03 08:35:56 by cysqxr
[Gaussian] 【求助】高斯09优化激发态几何后算频率出错。求教改正方案。 (4/1332) zky322003 2011-02-26 2011-03-03 08:01:53 by jjww0001
[Gaussian] 【求助】含铝l原子的体系需要用赝势机组吗 (3/692) phoenixrxh 2011-03-02 2011-03-02 22:30:30 by beefly
[Molpro/ ] 【求助】请高手解释下MCSCF的输入文件 (3/692) mscic 2011-02-28 2011-03-02 22:26:30 by beefly
[Gaussian] [关贴]【求助】高斯计算吸收---不收敛 (2/1186) 阳光向上666 2011-03-02 2011-03-02 20:40:56 by 狼外婆
[Gaussian] 【求助】弱问g03进行能量计算 (3/445) 小白如水 2011-03-01 2011-03-02 11:12:47 by 小白如水
[量化新手 ] 【求助】用量子化学方法考察自由基反应是否要先知道反应产物？ (1/283) Hansongtao 2011-03-02 2011-03-02 10:44:46 by 鱼妃
[Gaussian] 【求助】求助 审稿意见 (1/275) huixia2010 2011-03-02 2011-03-02 10:41:30 by 鱼妃
[Gaussian] 【求助】请教一个关于过渡态做IRC向前向后的问题 (3/982) wcszbd2008 2011-02-23 2011-03-01 22:50:58 by dreamyeye
[Gaussian] 【讨论】两个同分异构体，能量差433.502kcal/mol合理吗 (11/2096) crystalzjy 2011-02-28 2011-03-01 16:43:34 by kekexili_08
[Gaussian] 【求助】如何自订优化收敛值的门槛 (0/275) chunchi77726 2011-03-01 2011-03-01 15:26:46 by chunchi77726
[Gaussian] 【求助】用于运行GAUSSIAN的电脑配置，请行家指正 (3/599) orangedp6597 2011-02-28 2011-03-01 14:29:33 by abbott
[Gaussian] 【讨论】大家不知是否有早期的Gaussian sourcecode 越早越好 (0/216) zhengpc3505 2011-03-01 2011-03-01 11:17:16 by zhengpc3505
[Gaussian] 【求助】AIM softnesses (SAIM)和 Fukui Indices (fi)是怎么算出来的 (2/463) 569480531 2011-02-28 2011-03-01 10:18:14 by 569480531
[量化新手 ] 【求助】看了一篇文章，总觉得他在用benson基团贡献法计算的时候有问题，麻烦高人们指 (0/562) sdfdegree 2011-03-01 2011-03-01 10:02:33 by sdfdegree
[Gaussian] 【求助】B3LYP/DZP怎么写输入文件啊 (2/1130) crystalzjy 2011-02-28 2011-03-01 09:22:06 by 冬天里的骄阳
[Semi-em ] 【求助】MOPAC2004-PM3法怎么求分子体积（Vm）和分子表面积（TSA） (1/1100) cwangxiang 2011-03-01 2011-03-01 08:53:29 by heyo_123
[Gaussian] 【讨论】请问现在有自己写量化代码的虫子吗？ (4/825) zhengpc3505 2011-02-28 2011-03-01 07:45:08 by coolrainbow
[Gamess/ ] 【求助】CI-SDT wavefunction, SDT是什么的简写 啊》 (2/339) ywfsxh 2011-02-22 2011-02-28 23:34:51 by ywfsxh
[其他] [专家] 【求助】求cnki上的博士论文一篇 (1/459) beefly 2011-02-28 2011-02-28 23:11:45 by czyzsu
[Gaussian] 【求助】ONIOM输出中的电荷转移 (0/263) huying15 2011-02-28 2011-02-28 23:02:21 by huying15
[量化新手 ] 【求助】旋轨耦合 (2/379) gmy1990 2011-02-28 2011-02-28 23:01:35 by beefly
[Gaussian] 【求助】CASSCF优化离子不收敛，有什么解决的好办法？ (6/1040) chish0000 2011-02-24 2011-02-28 22:37:32 by wwjm0571
[Gaussian] 【求助】用高斯优化结构 (6/1065) lqj111 2011-02-28 2011-02-28 21:17:18 by 求学之子
[Gaussian] 【求助】怎么在GV3.0下修改原子坐标 (1/370) 小白如水 2011-02-28 2011-02-28 18:43:35 by daiyulan85
[其他] 【其他】买了徐老的《量子化学》，打算慢慢研究，呵呵……    ( 1 2 3 ) (20/1080) 寒雨人生 2011-02-25 2011-02-28 17:42:07 by 寒雨人生
[其他] 【求助】electronic state与electronic configuration (1/315) mscic 2011-02-28 2011-02-28 17:00:30 by sculhf
[Gaussian] 【讨论】Freq中的收敛问题 (2/395) hustyh0801 2011-02-27 2011-02-28 16:41:46 by aidonkey
[Gaussian] [关贴]【求助】消除虚频的问题 (2/411) 小白如水 2011-02-27 2011-02-28 09:43:57 by 小白如水
[Gaussian] 【求助】SBA-15的在MS中的晶型？以及排序的位？最好有坐标 (0/258) meteoric30 2011-02-28 2011-02-28 09:02:45 by meteoric30
[Gaussian] 【求助】高斯 水溶性 (2/308) zml2009 2011-02-26 2011-02-28 08:55:41 by zml2009
[Gaussian] 【求助】请高手指点 由输出结果中的这些信息如何判断调用了那些模块 (3/306) aimonkey 2011-02-27 2011-02-27 20:37:20 by aimonkey
[量化新手 ] 【求助】SIMCA怎么求拟合方程的P值？ (0/1519) cwangxiang 2011-02-27 2011-02-27 16:05:41 by cwangxiang
[Gaussian] 【求助】请问：溶剂化效应计算时 有必要写freq吗？谢谢~ (4/924) ludeng 2011-02-25 2011-02-27 15:04:57 by ludeng
[Gaussian] 【求助】HF (2/316) jimuwei 2011-02-25 2011-02-27 12:03:32 by qlihytc
[量化新手 ] 【求助】急切求助量化计算基础知识 (3/521) jackyliuxing 2011-02-26 2011-02-27 07:24:29 by jackyliuxing
[其他] 【求助】Herzberg-teller 效应 (0/876) mingxing.s 2011-02-26 2011-02-26 15:42:17 by mingxing.s
[Gaussian] 【求助】cis计算激发态f全为零 (2/426) kaka0425 2011-02-25 2011-02-26 14:04:14 by kaka0425
[Gaussian] [关贴]【求助】GAUSSIAN计算自行中断 (4/874) xmzhong 2011-02-19 2011-02-26 12:22:01 by boylc789
[Gaussian] 【讨论】气态和溶剂计算 (5/643) 569480531 2011-02-25 2011-02-26 12:13:35 by qlihytc
[Gaussian] 【求助】文献中关于使用LanL2DZ的疑问 (4/1004) 星云4 2011-02-25 2011-02-26 12:00:29 by sculhf
[Gaussian] 【求助】高斯TDDFT等可以计算激发态电子和振动耦合能级对发射光谱的贡献吗？ (0/668) zky322003 2011-02-25 2011-02-25 23:29:51 by zky322003
[Gaussian] 【讨论】计算两物质间稳定结构时出现虚频 (5/727) 小白如水 2011-02-23 2011-02-25 20:22:46 by lingznpmg
[ADF/Dal ] 【讨论】急需请教高手，有关电荷分解和能量分解分析方法，谢谢 (8/1715) sxguoch 2011-02-23 2011-02-25 17:39:17 by hexinchem
[Gaussian] 【求助】酸酐中间氧的波函数 (0/200) wangxp-200806 2011-02-25 2011-02-25 15:23:10 by wangxp-200806
[NBO/AIM] 【求助】NBO分析分子间作用力 (3/646) huying15 2010-09-11 2011-02-25 15:13:58 by huying15
[Gaussian] 【求助】能否用高斯预测分子轨道？ (1/390) rvnc 2011-02-25 2011-02-25 12:58:34 by abbott
[Gaussian] 【求助】求助linux系统下gaussian94软件中自带的test（explore）文件！ (2/423) xiaoxudoo 2011-02-23 2011-02-25 11:00:50 by xiaoxudoo
[Gaussian] 【求助】求大家帮我看看审稿人让我算的的是什么性质. (6/1272) zky322003 2011-02-24 2011-02-25 10:36:37 by qzhaosdu
[Gaussian] 【求助】做结构优化时必须要达到4个YES才最好么？ (2/513) 小白如水 2011-02-24 2011-02-25 09:58:04 by 小白如水
[Gaussian] 【求助】TD可以继续算么？ (0/182) bjwang 2011-02-25 2011-02-25 09:21:49 by bjwang
[Gaussian] 【求助】AOMix (0/306) 冰bingice 2011-02-24 2011-02-24 20:53:31 by 冰bingice
[Gaussian] 【求助】HF方法优化配合物结构无法收敛 (3/931) kaka0425 2011-02-24 2011-02-24 18:23:36 by jjww0001
[量化新手 ] 【求助】我想计算一个分子中C原子的p轨道键长，用什么软件计算比较好。 (6/1179) arcady 2011-02-23 2011-02-24 17:07:01 by arcady
[Gaussian] 【讨论】负的激发能 (4/398) 4010808 2011-02-23 2011-02-24 16:40:23 by 4010808
[Gaussian] 【求助】高斯结果正确吗？ (7/870) liuxianlv 2011-02-23 2011-02-24 15:06:49 by xj544
[Gaussian] 【求助】化合物能量最小化计算问题 (0/1296) zhenguo86 2011-02-24 2011-02-24 15:01:44 by zhenguo86
[Gaussian] 【求助】L301错误!快折腾疯了 (5/1478) z6242948 2009-11-11 2011-02-24 14:12:16 by qzhaosdu
[量化图形 ] 【求助】怎么在gaussianview中标出两原子间距离？ (8/2856) 小白如水 2011-02-23 2011-02-24 13:39:07 by mchen10
[Gaussian] 【求助】关于反铁磁态的自旋污染的判断问题 (2/417) huangshp 2011-02-23 2011-02-24 13:34:58 by mchen10
[Gaussian] 【求助】mpwb95优化时能量不断升高 (1/317) phoenixrxh 2011-02-24 2011-02-24 13:13:03 by beefly
[Gaussian] 【讨论】TDDFT能算双激发吗？关键词是什么？ (2/446) yangzhaodi1978 2011-02-23 2011-02-24 08:52:49 by coolrainbow
[量化图形 ] 【求助】求助MGLTools 1.5.4 要求的Python版本 (2/781) ufwtny 2011-02-22 2011-02-24 01:07:22 by sobereva
[Turbomo ] 【求助】学习turbomole的ricc2例题时遇到的问题 (2/637) sigma_young 2011-02-17 2011-02-23 19:59:08 by sigma_young
[Gaussian] 【求助】Gauss计算NBO产生的.47文件用何种软件打开 (1/390) kathy2008 2011-02-23 2011-02-23 13:27:43 by qlihytc
[其他] 【讨论】费米狄拉克统计适用于纳米粒子间的电子转移吗 (2/288) lyy1220 2011-02-23 2011-02-23 10:06:41 by 汉王重出江湖
[HyperCh ] 【求助】请高手 指教：Hyperchem中如何画配位键？是否按共价键处理？？急急 (2/1797) longyoung 2011-02-21 2011-02-23 08:45:42 by longyoung
[Gaussian] 【求助】linux下部分chk文件转化报错 (2/711) kathy2008 2011-02-10 2011-02-22 19:39:44 by boylc789
[Gaussian] 【求助】含过渡元素体系的优化 (8/889) lingznpmg 2011-02-18 2011-02-22 19:35:22 by boylc789
[Gaussian] 【求助】点群和电子态的输出 (5/491) lingznpmg 2011-02-18 2011-02-22 19:33:59 by boylc789
[Gaussian] 【求助】gaussian计算中一个至今未想明白的问题 (4/588) baoyuan6969 2011-02-20 2011-02-22 19:16:59 by lb1586551
[Gaussian] 【求助】加了虚原子要怎么固定键长优化 (14/2805) daiyulan85 2011-01-11 2011-02-22 17:08:36 by daiyulan85
[Gaussian] 【求助】这个图用什么软件可以画出来？ (1/323) jiang59 2011-02-22 2011-02-22 16:33:57 by 鱼妃
[Gaussian] [关贴]【求助】Gaussian 03 User Front -End (2/402) xmzhong 2011-02-20 2011-02-22 11:08:01 by xmzhong
[Gaussian] 【求助】高斯计算相转变温度 (3/526) cwanwan 2011-02-20 2011-02-22 09:05:15 by cwanwan
[量化新手 ] 【求助】反应机理，同一个位置的分解和加成的过渡态是不是同一个呢 (0/317) efeyer 2011-02-22 2011-02-22 08:48:46 by efeyer
[ADF/Dal ] 【求助】请放一个Dalton在纳米盘吧 (4/433) fdtdpc 2011-02-17 2011-02-21 23:22:30 by yongma2008
[其他] 【求助】如何分析DOS图 (0/4680) weinazh 2011-02-21 2011-02-21 22:45:18 by weinazh
[Gaussian] 【求助】高斯软件在计算中关闭 重启后可以继续计算吗 (2/1316) kong我就是我 2011-02-20 2011-02-21 20:20:38 by aidonkey
[Gaussian] 【求助】PCM的输入 (3/743) qwerasdf2783 2011-02-17 2011-02-21 17:22:50 by wxjbuilder
[Gaussian] 【讨论】奇怪的分子轨道图    ( 1 2 3 4 ) (31/2428) ZJboy 2011-01-14 2011-02-21 11:14:53 by ZJboy
[Gaussian] 【求助】为什么有虚频的结构能量比没有虚频的结构能量低？ (6/1245) lingznpmg 2011-02-18 2011-02-21 10:02:13 by 狼外婆
[Gaussian] 【求助】求 密度泛函数综述 (0/437) ruby0218 2011-02-20 2011-02-20 15:05:26 by ruby0218
[Gaussian] 【求助】cis计算，一个月5天了都没有结束，怎么办？ (8/671) s060604014 2011-02-12 2011-02-20 14:50:55 by lxying
[Gaussian] 【求助】求如何考察环氧丙烷和氧化苯乙烯的溶剂化效应，答对并注明出处100金币答谢 (0/469) boylc789 2011-02-19 2011-02-19 17:08:27 by boylc789
[ADF/Dal ] [关贴]【求助】ADF最新的license (0/557) lipeng87 2011-02-19 2011-02-19 10:25:01 by lipeng87
[Gaussian] [关贴]【求助】如何找轨道类型？ (4/672) wwjm0571 2011-02-14 2011-02-18 18:29:25 by wwjm0571
[NBO/AIM] 【求助】请教用NBOVIEW画等高线图问题 (9/1084) zhengwl350 2010-09-21 2011-02-18 13:21:24 by boylc789
[Gaussian] [关贴]【求助】化学反应热的计算 (0/1393) xmzhong 2011-02-17 2011-02-17 14:17:07 by xmzhong
[Gamess/ ] 【求助】GAMESS激发态如何averaged state density？ (1/405) ywfsxh 2011-02-16 2011-02-17 02:49:29 by ywfsxh
[Gamess/ ] 【求助】重新安排轨道，不起作用 $guess norder iorder (4/484) ywfsxh 2011-02-16 2011-02-17 01:03:35 by beefly
[Gamess/ ] 【求助】PC-Gamess 多核运算 (1/624) sizj 2011-02-16 2011-02-17 00:05:45 by galaxyqtm
[Gaussian] 【求助】S1态跃迁，如何区分S1-S0和S1-S2 (0/273) kerro 2011-02-16 2011-02-16 23:12:25 by kerro
[Gaussian] 【求助】请问NPA电荷和NBO电荷有什么区别？ (7/5526) dogone 2011-02-09 2011-02-16 09:21:44 by dogone
[量化图形 ] 【求助】高斯view里看振动频率问题 (1/948) smartly 2011-02-15 2011-02-16 09:11:22 by manson1998
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