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[热点] 最失望的一年 老年副高的关门� 2026-01-22 刚刚
[其他] [已完结]antechamber 的错误 (4/813) 陈闹钟 2013-11-12 2013-11-14 10:45:00 by 陈闹钟
[Gaussian] [已完结]高斯计算分子间相互作用    ( 1 2 ) (11/5943) linyusuc 2013-11-10 2013-11-14 09:39:21 by linyusuc
[Gaussian] [已完结]求助高斯输出文件中坐标系怎么定义的？    ( 1 2 ) (11/3193) 350161129 2013-11-04 2013-11-14 09:38:27 by 350161129
[Gaussian] [已完结]Material studio Dmol3 优化结构和 Gaussian09 NMR 计算 (9/3800) yungyu.ac97g 2013-11-08 2013-11-14 09:18:46 by yungyu.ac97g
[Gaussian] [已完结]如何在GV中修改调用高斯的路径 (0/279) 枪下游魂 2013-11-14 2013-11-14 09:02:39 by 枪下游魂
[Gaussian] [已完结]gaussian计算红外光谱问题 (2/2255) lysincerely 2013-05-28 2013-11-13 19:30:07 by 良衍写意2011
[Gaussian] [已完结]手性小分子比旋光度值测定命令参数设置 (0/215) z1986526 2013-11-13 2013-11-13 18:52:37 by z1986526
[其他] [已完结][关贴]量子力学计算软件Materials Studio (1/1610) xxch2010 2013-11-12 2013-11-13 15:22:19 by yjcmwgk
[Gaussian] [已完结]优化出错了，Linear angle in Bend. Error //g09/l103.exe (4/4242) 123just 2013-10-21 2013-11-13 13:41:57 by 枪下游魂
[Gaussian] [已完结]找过渡态，出现一个很大的虚频 (1/854) 1075460936 2013-11-13 2013-11-13 10:13:01 by marson
[Gaussian] [已完结][关贴]高斯rwf文件的大小，是随计算增大，还是事先就分配好的？ (5/2173) 枪下游魂 2013-11-12 2013-11-13 10:03:44 by Jasminer
[量化新手 ] [已完结]求gaussian09新手教程 (4/1746) CelinIris 2013-09-25 2013-11-13 09:07:12 by CelinIris
[Gaussian] [已完结]为什么高斯加入溶剂效应之后，阵子强度与未加之前变大 (1/314) luckyzly 2013-11-11 2013-11-12 21:56:30 by marson
[Gaussian] [已完结]过渡态构型不收敛 (1/668) ivylxjlove 2013-11-11 2013-11-12 21:53:15 by marson
[Gaussian] [已完结]计算分子频率时想把氢原子量由1变成2，怎们办？ (3/699) shuo2008 2013-11-12 2013-11-12 21:48:15 by marson
[Gaussian] [已完结]gaussian计算钠正离子出错，怎么回事？ (6/1418) wzc2007.co 2013-11-11 2013-11-12 21:18:25 by t13340033021
[Gaussian] [已完结]高斯运行报错 (3/545) qj1989630 2013-11-12 2013-11-12 19:22:02 by 枪下游魂
[文章故事] [已完结][求助]测试集数据量过少 (0/1035) skeeterhuang 2013-11-12 2013-11-12 16:50:29 by skeeterhuang
[其他] 以后呢，再有人问，学量化之后，能干什么工作。那，你就回答：    ( 1 2 3 ) (评阅+5) (22/3289) yalefield 2011-06-08 2013-11-12 14:38:19 by blackesmile
[Gaussian] [已完结]电荷转移与轨道相互作用的关系 (4/1753) 不喜欢豆芽 2012-03-05 2013-11-12 14:03:47 by yangaiqin
[Gaussian] [已完结]NBO 计算乙腈负离子共振态 (0/404) z6242948 2013-11-12 2013-11-12 10:28:54 by z6242948
[NBO/AIM] [已完结]nbo计算出来C原子有孤对电子怎么回事 (0/309) amytaotao 2013-11-12 2013-11-12 09:59:25 by amytaotao
[Gaussian] [已完结]温度效应的输入文件怎么编写 (6/820) Gongmingxing 2013-11-01 2013-11-12 09:38:40 by 何飘同学
[Gaussian] [已完结]关于电荷转移积分 (9/3540) pq33714 2013-11-08 2013-11-12 00:07:27 by tiechong
[Gaussian] [已完结]求助如何优化获得配合物不同构象的能量 (0/312) mcv 2013-11-11 2013-11-11 21:33:05 by mcv
[Gaussian] 请问自旋密度作图问题 (2/1065) 绍敏郡主 2013-11-11 2013-11-11 20:14:47 by readytogo
[其他] [已完结][关贴]AOMIX软件 (2/601) 太妃糖么么 2013-05-30 2013-11-11 20:13:42 by jeanie163
[量化图形 ] 关于GV显示HOMO/LUMO的疑问 (8/2156) 唯以不永伤 2013-11-10 2013-11-11 20:06:21 by 唯以不永伤
[ADF/Dal ] Dalton2013发布 (1/1045) wuy069 2013-11-11 2013-11-11 16:51:58 by qchem
[其他] [已完结]跪求 MS 建模 (0/202) 王凯0370 2013-11-11 2013-11-11 16:11:02 by 王凯0370
[ADF/Dal ] [已完结]作基态优化的输入文件 (2/828) tangjia16888 2013-11-11 2013-11-11 15:08:46 by tangjia16888
[Gaussian] [已完结]能隙和带宽问题 (7/901) liangtao86 2012-09-17 2013-11-11 15:06:49 by liangtao86
[Gaussian] 【求助】溶剂化计算时EPSInf数据（动态介电常数）？ (3/2083) dgcrcat 2011-03-09 2013-11-11 14:02:41 by 何飘同学
[Gaussian] 【求助】求 32位的linux gaussian 03 (2/488) luxi_bg 2010-11-29 2013-11-11 12:27:48 by shaojunfeng
[Molpro/ ] [已完结]MOLPRO优化基态 (0/1262) tangjia16888 2013-11-11 2013-11-11 10:42:53 by tangjia16888
[Gaussian] [已完结]急！谁帮帮我用高斯软件选用合适的基组及算法把水分子进行几何优化 (1/869) hkp 2013-11-10 2013-11-11 10:11:42 by jyzhao1981
[Gaussian] 菜鸟请教 (3/436) sq1234 2012-08-05 2013-11-10 17:27:45 by cczhou
[量化新手 ] [已完结]求电子耦合系数计算方法 (3/1524) shaoyangno 2013-01-16 2013-11-10 14:33:35 by shaoyangno
[Gaussian] [已完结]高斯ADMP~ (2/1337) yebin2006 2013-11-02 2013-11-10 13:57:15 by p4o5i6u1
[Gaussian] [已完结]发射光谱 (2/293) huixia2010 2012-03-07 2013-11-10 11:42:12 by oyljw
[Gaussian] [已完结]我的柔性SCAN为什么没有结果 (0/410) justafly 2013-11-07 2013-11-10 09:19:51 by justafly
[Gaussian] [已完结]求助：关于高斯td计算激发态之间跃迁偶极矩 (2/704) Swunlly 2011-06-18 2013-11-10 07:11:41 by brover
[Gaussian] [已完结]Gaussian 09 安装：source .bashrc文件遇到问题，急求援助！！！ (8/1816) xiaowandouer 2013-11-07 2013-11-09 22:35:54 by molucule
[Gaussian] 高斯计算了l1110错误怎么办？ (1/865) touhouminori 2013-11-09 2013-11-09 21:49:24 by lishijunzong
[Semi-em ] [已完结]求“北京大学徐光宪、黎乐民等人开发的半经验INDO程序”    ( 1 2 ) (13/2086) qdykswang 2013-11-06 2013-11-09 10:11:51 by qdykswang
[Gaussian] [已完结]如何考虑自选污染造成的能量误差 (7/1607) amytaotao 2013-11-07 2013-11-09 02:22:46 by virtualzx
[Gamess/ ] [已完结][关贴]GUESS=MOREAD 选项造成的一困难求解答。 (1/411) 伽罗佤 2013-10-13 2013-11-08 23:03:31 by 伽罗佤
[Gaussian] [已完结]寻求帮助。 (3/278) 1075460936 2013-11-08 2013-11-08 17:00:22 by 枪下游魂
[Gaussian] [已完结]求关键激发态的偶极矩，用什么关键词呢? (4/517) 小麦mavis 2013-11-07 2013-11-08 15:23:27 by 小麦mavis
[Molpro/ ] 自旋允许的d-d跃迁的CASSCF的振子强度为0不? (7/2540) tiechong 2013-11-07 2013-11-08 03:24:28 by virtualzx
[Molpro/ ] [Fe(H2O)6]3+ 有没有兄弟接触过这类分子的CASPT2计算？    ( 1 2 ) (11/1489) tiechong 2013-11-01 2013-11-07 23:14:42 by virtualzx
[Gaussian] [已完结]Gaussian安装路径下Scratch文件夹出现中文文件夹，导致打开fchk不能显示Vibration (1/1517) gq0502 2013-11-06 2013-11-07 18:59:34 by molucule
[Gaussian] [已完结]根据boltzman公式计算的布居数与能量的关系 (2/750) 春华秋实2020 2013-11-06 2013-11-07 18:34:59 by 春华秋实2020
[Gaussian] [已完结]关于高斯PCM模型输入问题    ( 1 2 ) (16/2971) cg陈 2013-10-13 2013-11-07 17:05:56 by cg陈
[Gaussian] [已完结]小白求助，高斯linux同时处理多个任务 (3/2353) maidou19932 2013-11-07 2013-11-07 16:27:04 by maidou19932
[Gaussian] Gaussian03中M05-2x/6-31G(d)的输入文件怎么写？ (8/1946) gq0502 2013-11-05 2013-11-07 15:14:48 by ZJboy
[Gaussian] [已完结]ONIOM方法优化分子筛结构，出现NaN问题，9999错误结束 (5/1104) 虫尾巴 2012-09-04 2013-11-07 14:40:24 by lingtao
[其他] [已完结]求Cartes软件的源程序 (2/502) 836449366 2013-11-06 2013-11-07 14:29:12 by 836449366
[Gaussian] [已完结]计算金属离子与其配体的结合能需要BSSE校正吗？ (0/290) haoguoyu 2013-11-07 2013-11-07 10:46:35 by haoguoyu
[Gaussian] [已完结]Cu2+和L-半胱氨酸配合时，巯基上的H是否取代对Cu2+和L-半胱氨酸的结合能是否有影响？ (0/285) huilaoshu999 2013-11-07 2013-11-07 08:20:15 by huilaoshu999
[Gaussian] [已完结]0K时的频率    ( 1 2 ) (13/755) 156128305 2013-11-05 2013-11-07 01:55:20 by chr0247
[Gaussian] 控诉一下Gaussian09A01的L914    ( 1 2 ) (11/1628) yjcmwgk 2013-11-06 2013-11-06 23:11:57 by 孟娜娜
[Gamess/ ] [已完结]gamess 能量分解 HARTREE值过高? (3/693) Gongmingxing 2013-11-05 2013-11-06 18:50:45 by yflchx
[其他] 【求助】谁会用CaGe这个软件？怎样安装？在win7系统下是不是不能安装？ (5/1304) wutongshun 2011-01-28 2013-11-06 17:42:47 by sobereva
[Gaussian] [已完结]关于考虑溶剂中优化时的溶剂分子的处理 (7/1311) limengru 2013-11-05 2013-11-06 16:48:58 by marson
[Molpro/ ] [已完结]请问如何每个spin-orbit-coupling 态中所含的weights of spin-orbit free states? (1/486) xinzifish 2013-11-04 2013-11-06 16:41:56 by xinzifish
[Gaussian] [已完结]MP2 和 b3lyp (7/1849) 至秦helen 2013-11-04 2013-11-06 15:29:55 by chr0247
[Gaussian] [已完结]求助高富勒烯（D2-C76, C2n-C78 and D3-C78）的3D分子坐标！ (9/1439) xiaoyang1010 2013-11-05 2013-11-06 14:41:27 by 担担面cqnu
[个人文集] 《范德华作用的量子化学研究（三）》 (7/1758) zhou2009 2013-11-05 2013-11-06 14:38:04 by yalefield
[Molpro/ ] [已完结]Gulp 计算吸附如何设置 (0/400) chuchu6816 2013-11-06 2013-11-06 14:16:50 by chuchu6816
[其他] 【讨论】分子反应动力学大牛--知道哪些？？ (9/1851) suosuosky 2010-11-08 2013-11-06 14:00:22 by sunguohui
[Gaussian] [已完结]求助MP2算弱相互作用    ( 1 2 ) (15/1478) gtolv8688 2011-04-25 2013-11-06 13:29:28 by skywyy2011
[Gaussian] [已完结]基团与分子的TST计算 (2/547) 学员pV7Kye 2013-11-05 2013-11-06 11:38:57 by liupengzwt
[其他] 闲话“热力学上有利和动力学上有利”，欢迎你的加入 (9/4113) xiaowandouer 2012-01-16 2013-11-06 10:01:07 by guiguoguo
[Gaussian] 请问虚频问题 (17/906) 绍敏郡主 2013-11-04 2013-11-06 09:25:04 by 飘雪h
[Gaussian] [已完结]高斯计算l103错误怎么办    ( 1 2 ) (11/2753) 忧伤的小猪 2013-04-11 2013-11-06 08:03:31 by huilaoshu999
[Gaussian] [已完结]用量子化学方法计算并分析分析水－氨分子间的相互作用 (2/521) wangliujing 2013-11-05 2013-11-06 07:05:56 by sobereva
[Gaussian] [已完结]【菜鸟求助】溶剂化效应下的频率分析 (4/577) shaonan 2013-03-15 2013-11-06 06:26:35 by marson
[Gaussian] [已完结]用GV画前线轨道图出现could not allocate memory问题 (3/728) blueskyami 2013-10-31 2013-11-05 20:52:27 by blueskyami
[Multiwfn] [已完结]找不到可执行的 (3/974) ivylxjlove 2013-11-02 2013-11-05 20:35:14 by ivylxjlove
[其他] 【求助】量子化学考试题 (5/645) amney 2010-12-20 2013-11-05 19:17:12 by 郑道元
[Gaussian] [已完结]如何用Gaussian计算酯键键能 (1/660) muxiachuixue 2013-10-31 2013-11-05 18:50:14 by chslq
[NBO/AIM] [已完结]请高手帮忙看看这个结构有没有问题，是不是带电荷啊？ (5/1058) 残剑无痕 2013-11-04 2013-11-05 17:04:17 by limengru
[Gaussian] [已完结]高斯新手，计算问题求助    ( 1 2 ) (11/1888) madelineli 2013-11-02 2013-11-05 10:20:07 by abdoman
[Multiwfn] [已完结][关贴]求助 (2/544) 浅曳伊言 2013-10-19 2013-11-05 08:42:43 by 浅曳伊言
[NBO/AIM] [专家] [已完结]初学者NBO计算的问题 (1/1749) dxcharlary 2013-07-13 2013-11-05 07:13:34 by Barny
[Gaussian] [已完结]高斯03中Def2-Tzvpp的基组处理含有O,H,C输入文件怎么写 (0/1542) bobo335019 2013-11-04 2013-11-04 21:23:45 by bobo335019
[量化图形 ] [已完结]xcrysden在cygwin下的安装 (1/1084) 福尔摩迪 2013-11-04 2013-11-04 18:32:46 by 绿遍山原
[其他] [已完结]显含r12变分函数的H矩阵元有解析算法吗？ (7/1255) ptf6 2013-11-03 2013-11-04 16:55:32 by ptf6
[Gaussian] [已完结]急急！！！分子体系激发态的BSSE修正 (4/552) wei_99 2013-11-03 2013-11-04 09:01:35 by 枪下游魂
[Gaussian] [已完结]高斯运行错误的原因？out文件在下方，请大家指点一下！    ( 1 2 ) (12/1839) 日光倾城echo 2012-12-27 2013-11-04 07:55:55 by marson
[其他] [已完结]分子转动，分子振动，电子运动是否会体现在温度上？ (8/2255) ichandihr 2011-07-08 2013-11-04 07:49:58 by wuwuai
[Turbomo ] [已完结]有下载了orca 3.0的吗？ (7/1390) qchem 2013-11-03 2013-11-04 07:05:46 by qchem
[Gaussian] [已完结]生成焓    ( 1 2 ) (10/2460) 156128305 2013-10-29 2013-11-03 11:17:44 by 锐利的碎片
[Gaussian] [已完结]怎样给出过渡态初始构型 (5/1399) limengru 2013-10-24 2013-11-03 09:32:18 by limengru
[Gaussian] [已完结]求助各位：用cis方法优化激发态，频率计算不出来的原因 (1/631) fanqibing789 2013-11-02 2013-11-02 22:11:22 by beefly
[Gaussian] [已完结]用高斯的ADMP 跑分子动力学出错~ (0/839) yebin2006 2013-11-02 2013-11-02 18:19:28 by yebin2006
[Gaussian] [已完结]用Gaussianview打不开从ssh中复制过来的chk文件 (7/1080) pq33714 2013-10-31 2013-11-02 18:13:42 by lkui486
[Molpro/ ] [已完结]molpro,casscf作多个态的平均，然后mrci要计算五个态的势能与偶极矩？ (4/1430) 长风_破浪 2013-11-01 2013-11-02 15:31:58 by 长风_破浪
[Turbomo ] [已完结][关贴]求ORCA中使用COSMO模型算溶剂化能的输入文件？ (0/1036) liweiyi123456 2013-11-01 2013-11-02 09:19:33 by liweiyi123456
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