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[热点] 救命帖 xiaoyu2022 2026-01-29 刚刚
[Gaussian] 【求助】LANL2TZ(f)，def2-QZVP (3/1420) 焱烈8128 2010-06-05 2010-06-08 04:13:04 by recoli
[Gaussian] 【求助】小分子用DFT能算，大分子用AM1也能算，但换DFT就会出错    ( 1 2 ) (12/1718) liuxianlv 2010-06-04 2010-06-08 00:17:16 by liuxianlv
[其他] 【求助】如何使用计算机模拟有机化学反应机理 (5/1816) lyr870608 2010-06-06 2010-06-07 23:46:49 by zhengpc3505
[Gaussian] 【求助】请教一个关于相对论的问题 (5/1072) exabyss916 2010-06-07 2010-06-07 22:58:56 by 043114076
[Gaussian] 【求助】优化频率计算时的频率开始是负的怎么解释 (6/1671) 15200505003 2010-06-04 2010-06-07 20:04:40 by 鱼妃
[Gaussian] 【求助】BSSE请教 (4/891) mengfc 2010-06-07 2010-06-07 17:36:08 by sobereva
[其他] 【求助】几个小问题！ (0/231) 3867826 2010-06-07 2010-06-07 16:38:23 by 3867826
[Gaussian] 【求助】怎样读gaussian输出文件 (5/1179) 314202528 2010-06-05 2010-06-07 09:35:04 by zhangmt
[ADF/Dal ] 【求助】ADF for windows 版 (5/1022) dongdong3881 2009-06-18 2010-06-07 09:34:46 by fzx2008
[Gaussian] [关贴]【求助完毕】Gaussian在做过渡态优化和频率分析的时候,可以设置温度和压力吗? (3/623) lxmn 2010-06-04 2010-06-07 09:30:13 by zhangmt
[Gaussian] 【讨论】有何不同？ (3/474) abbott 2010-03-20 2010-06-07 09:09:00 by 250260882
[NBO/AIM] 【求助】关于用NBO分析 (5/967) caozf 2010-05-28 2010-06-07 08:59:26 by 250260882
[Gaussian] 【求助】UNIX下上交作业的问题    ( 1 2 ) (10/1080) mengxiang9251 2009-12-17 2010-06-07 08:56:16 by 250260882
[Gaussian] 【求助】求助！ (7/674) henuhaog 2010-06-03 2010-06-06 22:11:17 by liuxianlv
[NBO/AIM] 【求助】AIM2000 Hbcp (2/472) zhangnina626 2010-06-06 2010-06-06 22:04:40 by zhangnina626
[其他] 【求助】有关服务器租用或者借用的事情    ( 1 2 ) (15/1813) shuo2008 2010-06-04 2010-06-06 21:58:31 by shuo2008
[Gaussian] 【求助】请教大家一个对称性的问题 (1/253) qzhaosdu 2010-06-06 2010-06-06 14:59:37 by hairan
[量化新手 ] 【求助】轨道组成 (7/1407) 15200505003 2010-04-16 2010-06-06 11:00:05 by 15200505003
[Gaussian] 【讨论】（吉布斯自由能求取）pKa预测 (1/1202) 我思固我在 2010-06-05 2010-06-05 21:49:22 by 我思固我在
[其他] 【讨论】穿越时空 (6/817) lil33931687 2010-06-05 2010-06-05 19:44:10 by axiu3961
[Gaussian] 【求助】高斯计算的分子轨道怎么看啊 (3/643) haibo66878779 2010-06-03 2010-06-05 19:21:16 by sunlong650
[Gaussian] 【求助】这个OUT的出错信息是什么意思？关键的话是Uncompressed Fx but compression i (0/343) ZCY2009 2010-06-05 2010-06-05 17:45:44 by ZCY2009
[Gaussian] 【讨论】HF和DFT (8/1311) forestwolf9291 2010-06-04 2010-06-05 17:06:26 by forestwolf9291
[Turbomo ] 【求助】计算破损态出错 (1/629) waterlily1715 2010-06-04 2010-06-05 14:30:37 by waterlily1715
[Molpro/ ] 【求助】molpro 2008 (4/636) coco6700 2010-06-03 2010-06-04 22:30:35 by coco6700
[其他] 【求助】推荐一个无机化学的杂志,接受理论化学的文章 (2/564) tiechong 2010-06-04 2010-06-04 21:22:49 by qzhaosdu
[Gaussian] 【求助】高斯计算出错    ( 1 2 ) (11/3115) liuxianlv 2010-06-03 2010-06-04 18:35:23 by liuxianlv
[Gamess/ ] [关贴]【求助】求一个Q-Chem的优化的输出文件 (2/404) wxjbuilder 2010-05-30 2010-06-04 15:44:49 by wxjbuilder
[Gaussian] 【讨论】电荷变化 (4/377) ustc 2010-06-03 2010-06-04 15:07:38 by ustc
[Gaussian] 【求助】苯酚拉曼计算 (2/309) wst129 2010-06-03 2010-06-04 14:13:46 by 小虫迷
[Gaussian] 【求助】优化计算与激发态 (2/332) shinee 2010-06-04 2010-06-04 11:31:46 by shinee
[Gaussian] 【求助】冰片和异冰片的偶极矩 (0/347) plzhao 2010-06-04 2010-06-04 10:26:26 by plzhao
[Gaussian] 【求助】这个重复不出来，帮帮忙，占用几分钟时间 (3/307) purewater2715 2010-06-02 2010-06-04 09:53:37 by purewater2715
[其他] 【讨论】关于开壳层体系的UV-VIS光谱计算 (2/382) faqianliu 2010-06-03 2010-06-04 08:29:37 by faqianliu
[量化图形 ] 【求助】这种结构GView怎么画？ (4/744) il701 2010-06-03 2010-06-04 00:22:06 by wang0912302
[Gaussian] 【求助】问几个分子对称性和多重度的问题 (0/515) caozf 2010-06-03 2010-06-03 22:45:16 by caozf
[NBO/AIM] 【求助】aim2000 计算结果怎么理解 (4/1044) guessdream 2010-05-24 2010-06-03 18:35:50 by qzhaosdu
[Gaussian] 【求助】求高手帮忙看下Gaussian的输入文件哪里错了 (5/1028) 学员UKbkc5 2010-05-31 2010-06-03 18:12:00 by xijinyang
[Gaussian] 【求助】如何计算扭转角中的三个扭转势垒参数-V1,V2,V3 (1/292) xiaowu787 2010-06-03 2010-06-03 17:02:01 by xiaowu787
[其他] 【求助】小分子体系，是否有现成表格？ (1/209) pizi7880 2010-06-03 2010-06-03 16:35:31 by fooo
[Gaussian] 【求助】请教大家优化一氧化氮分子用UMP2方法应该加哪些IOP呢？ (0/306) qzhaosdu 2010-06-03 2010-06-03 13:07:25 by qzhaosdu
[Gaussian] 【求助】甲硫醇计算 (3/689) ww1987 2010-06-02 2010-06-03 11:16:25 by ww1987
[Gaussian] 【求助】SERS的计算 (0/329) dahuchang 2010-06-03 2010-06-03 11:06:05 by dahuchang
[NBO/AIM] 【求助】aim2000 计算后如何处理图形，2D图 (2/524) guessdream 2010-05-21 2010-06-03 11:05:35 by spring965
[Gaussian] 【求助】自由基反应 (6/1258) hellogod 2010-06-01 2010-06-03 10:54:27 by cysqxr
[Gaussian] 【求助】氧化锌拉曼光谱 (0/794) dahuchang 2010-06-03 2010-06-03 10:34:06 by dahuchang
[Molpro/ ] 【讨论】离解能算得不好 (5/652) coco6700 2010-03-21 2010-06-03 10:22:38 by cysqxr
[Gaussian] 【求助】溶剂化效应 出错 (4/770) sheskybird 2010-06-02 2010-06-03 09:58:04 by cysqxr
[Gaussian] 【求助】反应通道分支比的计算 (3/692) xiubie111 2010-05-26 2010-06-03 09:45:41 by xiubie111
[Molpro/ ] 【求助】请问，把molpro和molcas 钻研透彻之后，能有什么用处啊？ (9/2369) 66jia66 2010-05-23 2010-06-02 20:02:15 by donghua397
[Molpro/ ] 【求助】请帮忙下载 molpro，谢谢！ (6/1345) snoopyzhao 2010-01-22 2010-06-02 19:05:03 by zilong000
[Gaussian] 【求助】frep=readiso 温度与压强的问题 (0/313) garfield2010 2010-06-02 2010-06-02 17:31:41 by garfield2010
[Gaussian] 【求助】高斯新手 迷茫中    ( 1 2 ) (评阅+2) (10/1781) biaoxuetj 2010-06-01 2010-06-02 16:55:55 by 北京一叶567
[Gaussian] 【求助】[求助]热力学：开窍层弱相互作用体系适用计算方法 (5/733) spring965 2010-05-31 2010-06-02 16:00:54 by spring965
[Gaussian] 【求助】G09IRC计算错误 (0/855) septembersky 2010-06-02 2010-06-02 12:09:51 by septembersky
[Gaussian] 【求助】Oniom方法计算在L402出错 (1/712) rabbit6115 2010-05-26 2010-06-02 11:05:14 by mikesnow
[Gaussian] 【求助】请问CASSCF的频率计算 (0/336) lb1586551 2010-06-02 2010-06-02 10:53:46 by lb1586551
[量化新手 ] 【求助】关于不同多重度的过渡态 (7/1151) mikesnow 2010-05-19 2010-06-02 08:53:48 by mikesnow
[Gaussian] 【讨论】离子模型势的加入反而使阴离子的极化加大了 (0/209) 芝麻582 2010-06-02 2010-06-02 08:48:04 by 芝麻582
[其他] 【求助】求助下列几个结构式的疏水性常数、摩尔折射率、偶极距 (3/1290) yfli2006 2010-05-31 2010-06-02 07:45:32 by qzhaosdu
[Gaussian] 【求助】光谱的偏差 (4/710) lihong7lin 2010-05-31 2010-06-01 21:24:49 by sigmax
[Gaussian] 【求助】拟合分子力场参数的程序 (2/903) zyj8119 2010-05-18 2010-06-01 19:59:30 by wangtingyun
[Gaussian] 【讨论】ADF与Gaussian 哪个更适合锕系元素    ( 1 2 ) (10/1124) bluejh 2010-05-29 2010-06-01 16:16:29 by bluejh
[Gaussian] 【求助】算出一小部分结构能得到粉末XRD吗？ (1/247) shaofen 2010-06-01 2010-06-01 12:12:08 by yalefield
[Gaussian] 【求助】怎么用高斯计算ESR？ (5/2055) uuv2010 2010-05-17 2010-06-01 11:32:49 by sjuan
[Gaussian] 【求助】Gaussian这个MCSCF的功能真是不怎么样 (0/143) coolrainbow 2010-06-01 2010-06-01 08:40:48 by coolrainbow
[Gaussian] 【求助】请问gaussian里面的casscf MP2 是否可以等同于CASPT2 (2/634) coolrainbow 2010-05-31 2010-06-01 07:43:51 by coolrainbow
[Gaussian] 【求助】剑桥CHEM 3D 不能生成GAUSSIAN输放文件 (1/380) ahwb 2010-05-31 2010-05-31 21:57:20 by mengfc
[Gaussian] 【求助】G3(MP2)-RAD如何输入关键词 (0/371) 北京一叶567 2010-05-31 2010-05-31 17:24:33 by 北京一叶567
[Gaussian] 【讨论】高对称性的模型怎么建 (1/207) fan159 2010-05-31 2010-05-31 16:55:58 by mengfc
[Gaussian] 【求助】怎么解决自旋污染问题 (2/870) 学员NQWC8z 2010-05-31 2010-05-31 16:42:47 by leijinping7888
[量化图形 ] 【求助】用MS Modeling建立模型，Import时Y型分子筛和MCM分子筛的缩写是什么？ (3/1507) pottery1314 2010-04-28 2010-05-31 14:07:11 by wexondft
[Molpro/ ] 【求助】急~ 输入文件的问题 总能量 (2/641) gothicfat 2010-05-30 2010-05-31 13:31:57 by gothicfat
[Gaussian] 【求助】关于gaussian的使用权 (3/678) exabyss916 2010-05-31 2010-05-31 12:35:07 by beefly
[其他] 【求助】14金币求助--Molecular cooling (0/135) Miracle922 2010-05-30 2010-05-30 15:55:43 by Miracle922
[Gaussian] 【求助】gaussian中如何改变热力学参数 (6/1123) 314202528 2010-05-16 2010-05-30 10:33:20 by xiubie111
[量化新手 ] 【求助】为什么高斯的例子都会出错？ (3/669) hellogod 2010-05-17 2010-05-30 09:26:24 by fisher119110
[Gaussian] [关贴]【求助】请问如何在优化分子时加入外电场 (2/565) hjsjs 2010-05-30 2010-05-30 09:14:11 by lb1586551
[Gaussian] 【讨论】菜鸟一问：Ab-initio 与 DFT的区别？ (5/1862) il701 2010-05-27 2010-05-29 23:38:59 by sobereva
[Gaussian] 【求助】请教如何写命令来计算特定反应温度下的反应自由能改变的问题 (3/778) 0501050304 2010-05-29 2010-05-29 23:25:18 by zhangmt
[其他] 【求助】求两篇关于环境化学的SCI上的文献 (3/357) sss6289 2010-05-29 2010-05-29 21:57:29 by mengfc
[Gaussian] 【求助】求Gaussian (4/439) zhangsw 2010-05-29 2010-05-29 21:26:51 by LuPeng5366
[Gaussian] 【求助】g03C02版本只能用4个CPU？    ( 1 2 ) (17/817) oldelf 2010-05-23 2010-05-29 14:25:07 by c00jsw00
[Gaussian] 【求助】oniom怎样算溶剂效应 (3/622) sophia_999 2010-03-25 2010-05-29 10:46:45 by lsz3576
[Gaussian] 【求助】数值计算和解析计算有什么不同 (3/900) purewater2715 2010-05-25 2010-05-29 10:41:07 by lsz3576
[Gamess/ ] 【求助】gamess-uk能否进行能量分解运算NEDA (1/417) 世外桃源008 2010-05-28 2010-05-29 01:11:17 by beefly
[Molpro/ ] 【求助】molpro soc输出结果分析 (3/921) tiancj 2010-05-28 2010-05-29 00:48:16 by beefly
[Gaussian] 【求助】高斯09混合机组输入与03有何不同 (1/732) shenhaige 2010-05-28 2010-05-28 23:59:34 by springxa
[NBO/AIM] 【求助】初学者请教 (1/395) 5229751 2010-05-18 2010-05-28 19:59:54 by forestwolf9291
[Gaussian] 【求助】赝势算分子的能量 (0/223) forestwolf9291 2010-05-28 2010-05-28 18:28:46 by forestwolf9291
[Gaussian] 【求助】碳正性或者活性问题 (0/182) ahwb 2010-05-28 2010-05-28 17:15:25 by ahwb
[其他] 【调查】有没有用理论化学研究分子结构的 (4/462) tiechong 2010-05-28 2010-05-28 16:13:11 by quantumor
[Gaussian] 【求助】消虚频 (4/1016) feiyang1210 2010-05-26 2010-05-28 15:33:58 by 虚谦
[Gaussian] 【求助】含有碘原子抑制剂的量化计算 (3/453) 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 (0/331) xzxueren 2010-05-28 2010-05-28 11:07:27 by xzxueren
[Gaussian] 【讨论】分子能量 (6/613) 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 (3/1011) 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 (7/1295) 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。 (2/452) qzhaosdu 2010-05-27 2010-05-27 17:49:10 by lihb734
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