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[热点] 求推荐英文EI期刊 yxsotime 2026-01-21 刚刚
[Multiwfn] [已完结][关贴]关于计算ADCH电荷 (2/1668) cg陈 2014-05-04 2014-05-04 21:54:45 by cg陈
[Gaussian] [已完结]急求甲酸的具体坐标结构 (2/494) anselmiao 2014-05-04 2014-05-04 20:51:04 by zhou2009
[Gaussian] [已完结]Firefly软件在winXP下如何进行安装调试使用？？？ (2/462) yuanwei0007 2014-04-16 2014-05-04 13:14:43 by yuanwei0007
[NBO/AIM] [已完结]用AIM分析时有两个疑问 (1/430) 宛石js 2014-05-04 2014-05-04 10:26:49 by sobereva
[Gaussian] [已完结]Error termination via Lnk1e in /usr/local/g09/l101 读取分子说明部分错误 (8/2437) liangzhili 2014-05-02 2014-05-04 08:54:27 by liangzhili
[Gaussian] [已完结]NBO计算出错：Subroutine NAOANL could not find a d-type valence orbital (1/2088) cug_zhang 2014-04-30 2014-05-04 03:38:53 by ggdh
[Gaussian] [已完结]CCSD(T)算溶剂化效应，得出以下几个能量，都是什么意思？ (1/887) xiemeng101 2014-04-30 2014-05-04 03:03:23 by ggdh
[量化新手 ] [已完结]castep中参数设置有个问题 (0/688) 王梦ariel 2014-05-03 2014-05-03 20:55:48 by 王梦ariel
[Gaussian] [已完结]免费高斯计算 (8/1072) zj408 2014-05-03 2014-05-03 18:35:24 by 黄金比例
[Gaussian] [已完结]这个该怎么改 (2/564) Rr0426 2014-05-02 2014-05-02 20:22:16 by zhou2009
[其他] DFT II III IV (0/435) hakuna 2014-05-02 2014-05-02 11:38:17 by hakuna
[Gaussian] [已完结]有关GS软件的版权问题 (6/1339) C_X_L 2014-04-29 2014-05-02 09:03:20 by C_X_L
[个人文集] 精华I:  【neweroica个人文集】DFT-D能量校正项计算程序（EDisp v0.2） (29/4896) neweroica 2009-12-28 2014-05-01 19:40:09 by 水岩663
[Gaussian] 关于质子化构型的一点小疑问 (1/474) 奇奇猪 2014-04-28 2014-05-01 08:31:27 by jiewei
[其他] [已完结]求助休克尔分子轨道问题 (1/727) 无涯599 2014-05-01 2014-05-01 08:22:29 by jiewei
[Gaussian] [已完结]高斯中设置电荷的问题，紧急求助！ (5/2522) xinghe99 2014-04-30 2014-04-30 19:32:55 by xinghe99
[Gaussian] [已完结]Gaussian中输出的spin contaminations与理论值相差较大，该如何处理呢？谢谢！ (0/340) LuPeng5366 2014-04-30 2014-04-30 15:17:38 by LuPeng5366
[Turbomo ] [已完结]求orca 3.0.2 linux (1/681) shalene 2014-04-30 2014-04-30 13:27:47 by 黄金比例
[Gamess/ ] [已完结]Gamess找过渡态 (0/758) luqing6879 2014-04-30 2014-04-30 12:50:15 by luqing6879
[Gaussian] [已完结]软件内部功能 (4/576) baomamotuo 2014-04-29 2014-04-30 11:21:29 by 枪下游魂
[Gaussian] G09 的 l103内坐标错误你是要闹哪样？ (0/463) qyyos 2014-04-30 2014-04-30 10:54:33 by qyyos
[Gaussian] [已完结]MP2方法计算频率耗磁盘太严重，是否有在不增加磁盘的情况下解决？ (7/991) youyno 2014-04-28 2014-04-30 00:25:42 by chr0247
[Gaussian] scfcyc=n，l502错误，能实现从第n个scf开始重新计算吗?用restart可以吗？ (0/371) 宛石js 2014-04-28 2014-04-28 23:22:27 by 宛石js
[Gaussian] 请问高斯09中G3MP2-RAD方法如何输入？ (1/521) yangxinyeah 2014-04-26 2014-04-28 21:26:34 by youyno
[Gaussian] [已完结]额，最近老是被这个问题困扰，大神们，求助啊！！！！ (8/2258) chanyu1990 2014-04-26 2014-04-28 16:03:42 by chanyu1990
[Gaussian] [已完结]键长和结合能的变化规律如何通过nbo分析解释 (0/584) nanlaifeng 2014-04-28 2014-04-28 15:50:45 by nanlaifeng
[Gaussian] [已完结][关贴]我是学催化的，不明白老板为什么给我选分子模拟与计算，现在要交作业了，急急急 (4/900) 羽扇飞鱼 2014-04-26 2014-04-28 14:31:13 by 糊涂的小矮人
[Gaussian] [已完结]新手求助 (0/187) jeiboy 2014-04-28 2014-04-28 13:46:53 by jeiboy
[Gaussian] [已完结]高斯TD计算吸收光谱时算法前加“r”和不加“r”的结果会一样吗？ (1/325) gouna 2014-04-28 2014-04-28 13:02:47 by 枪下游魂
[Gaussian] [已完结][关贴]PCM模型求助 (9/2243) gougaozhan 2014-04-27 2014-04-28 13:01:53 by 黄金比例
[Gaussian] 对同一分子做RCIS（Root=1）opt freq和RCIS（Root=2）opt freq最后得到的光谱不同？ (0/308) 火之舞 2014-04-26 2014-04-28 09:17:48 by 火之舞
[Gaussian] [已完结]高斯求助:论文修改碰到问题，求大虾们帮帮忙啊！ (1/382) Goodliness 2014-04-27 2014-04-28 08:36:23 by Goodliness
[Gaussian] [已完结]请问：现在花一万块钱组装的电脑能做高斯计算吗？ (8/2158) huangfu1111 2014-04-26 2014-04-27 19:24:14 by 小学姐的学长
[Semi-em ] 请问从1万个同分异构体中海选出能量最低的应该怎么操作啊 (9/1575) 绍敏郡主 2014-04-26 2014-04-27 17:59:38 by 血性红魔
[Gaussian] [已完结]高斯opt+fre运算老出错，求高人指点    ( 1 2 ) (13/1874) 亮剑随风 2014-04-25 2014-04-27 17:03:11 by 卡开发发
[Gamess/ ] [已完结]gamess计算容量不够，怎么调合适 (2/551) wangjiang12 2014-04-11 2014-04-27 10:12:35 by wangjiang12
[ADF/Dal ] [已完结]ADF片段分析 (1/467) 浅曳伊言 2014-04-25 2014-04-27 09:22:50 by jiangning198511
[量化图形 ] 关于Isosurface value 单位的问题 (3/2544) 416726641 2014-04-26 2014-04-26 22:07:24 by sobereva
[量化新手 ] [已完结]求高斯03 (0/173) fantasy44 2014-04-26 2014-04-26 21:32:56 by fantasy44
[Gaussian] [已完结]有关Gaussview图片编辑的问题 (1/512) 赵奇一 2014-04-26 2014-04-26 20:36:42 by wangsihang
[量化新手 ] [已完结]量化计算结果与姜泰勒效应正好相反，怎么解释？ (5/988) lengyuye10 2014-04-19 2014-04-26 17:17:29 by gmy1990
[Turbomo ] [已完结]Orca运行报错 (4/1637) mengfc 2014-04-25 2014-04-26 14:33:28 by ggdh
[其他] [已完结]分子筛中引入一个稀土Sm离子MS计算不收敛 (9/1330) qj1989630 2014-04-19 2014-04-26 13:47:02 by 卡开发发
[Gaussian] 优化及频率分析中对称性的问题 (0/436) fzliyang 2014-04-26 2014-04-26 02:37:01 by fzliyang
[Gaussian] 焓变 活化能 键离解能 能垒 反应速率 的巩固 求教 (14/5609) maowenxue 2011-07-21 2014-04-25 19:00:24 by yurivivi
[Gamess/ ] [已完结]Gamess出错求助 (5/1579) lyy880530 2011-11-04 2014-04-25 17:33:07 by jianqin
[Gaussian] [已完结]用Gaussian计算Raman总是报错，大虾帮我看看 (3/1113) FoggyEM 2014-03-07 2014-04-25 15:30:01 by FoggyEM
[Gaussian] [已完结]过渡金属计算 (3/913) FoggyEM 2014-04-22 2014-04-25 15:28:40 by FoggyEM
[Gaussian] [已完结]HOMO orbital coefficents 计算 (1/593) 黄金比例 2014-04-25 2014-04-25 05:56:25 by 虞国辽亮
[Gaussian] [已完结]请问，如何计算势能面上非稳定点的Gibbs自由能？ (1/522) fzliyang 2014-04-22 2014-04-24 22:54:49 by fzliyang
[Gaussian] [已完结]高斯请教？ (3/430) 亮剑随风 2014-04-24 2014-04-24 21:43:03 by xiaxm
[Gaussian] [已完结]MP2方法，cc-pvdz或者cc-pvtz总在l906就dead了，求解决办法 (1/607) 茗梵 2014-04-24 2014-04-24 21:26:48 by 茗梵
[Gamess/ ] Gamess并行运算    ( 1 2 ) (13/1808) sujialing 2014-04-23 2014-04-24 20:56:32 by 信之1973
[量化新手 ] [已完结]怎么通过定性能谱结果看物质种类？ (0/301) 山中隐者师傅 2014-04-24 2014-04-24 20:44:20 by 山中隐者师傅
[Gaussian] 请问高斯计算能量时5D和6D关键字的问题 (5/2099) 绍敏郡主 2014-04-24 2014-04-24 19:54:23 by 绍敏郡主
[Gaussian] [已完结]高斯计算中单点能输出文件中哪一项为前线轨道的能级 (4/1572) 小罗008 2014-04-23 2014-04-24 15:56:37 by 小罗008
[文章故事] 科学与学科 (2/542) 绛珠仙草娇娇 2014-04-20 2014-04-24 15:25:38 by yalefield
[Gaussian] [已完结]高斯 “No GenFC in 716 with compact Hessian”错误，求高手帮忙解决一下 (0/578) liyuwei 2014-04-24 2014-04-24 14:29:48 by liyuwei
[量化新手 ] [已完结]mercury能否将原子分数坐标转化为笛卡尔坐标？ (0/643) aiwosuoai 2014-04-24 2014-04-24 11:23:48 by aiwosuoai
[其他] [已完结]单纯形分子结构问题 (1/244) missducksong 2014-04-24 2014-04-24 11:07:58 by sobereva
[Gaussian] [已完结]Pb2H4优化选择什么基组合适    ( 1 2 ) (10/1485) 茗梵 2014-04-18 2014-04-24 10:55:23 by 茗梵
[个人文集] openmpi安装 (1/949) hzfish 2014-04-02 2014-04-24 09:23:37 by czyzsu
[Gaussian] [已完结]求解决在gaussian中用TS求过渡态的 L103问题 (5/1885) 767550995 2013-03-22 2014-04-24 07:56:38 by qyyos
[Gaussian] 路径 Pa催化 K2CO3 (0/236) 白衣踱江 2014-04-23 2014-04-23 15:32:12 by 白衣踱江
[Gaussian] [已完结]gaussian09软件安装运行时，出现这样的问题，该怎么解决呢？求帮助…… (1/619) 1014104472 2014-04-21 2014-04-23 15:12:48 by 我本是个娃娃
[Gaussian] 对称性对频率分析的影响 (0/347) fzliyang 2014-04-23 2014-04-23 14:18:43 by fzliyang
[Gaussian] G09输出out文件打开出错，菜鸟求助。。。 (7/2158) luckone2013 2013-04-08 2014-04-23 11:01:28 by yu947937636
[Gaussian] [已完结]高斯算外电场 (1/846) zhongzhan11 2014-04-22 2014-04-23 10:19:17 by 枪下游魂
[Gaussian] [已完结]高斯混合基函数 (9/2091) zhongzhan11 2014-02-26 2014-04-23 08:29:34 by gaomeng12
[Gaussian] [已完结]求助！团簇磁矩，高手请进 (0/344) Goodliness 2014-04-22 2014-04-22 22:36:33 by Goodliness
[Gaussian] [已完结]关于取代反应 (0/198) haoguoyu 2014-04-22 2014-04-22 19:50:59 by haoguoyu
[Gaussian] [已完结]撞击感度的计算 (3/1073) 156128305 2014-04-16 2014-04-22 19:49:39 by cg陈
[Semi-em ] [已完结][关贴]从哪儿能查到硼原子的休克尔修正参数？ (1/348) feichengxyz 2014-04-22 2014-04-22 19:36:24 by feichengxyz
[其他] [已完结][关贴]计算正葵烷分子的长度 (0/490) aoshuangzhi 2014-04-22 2014-04-22 15:35:02 by aoshuangzhi
[Gaussian] [已完结]计算出来了 最后是这么一句话是什么意思 麻烦各位大神赐教 (4/1086) jeiboy 2014-04-22 2014-04-22 14:44:57 by 绍敏郡主
[Gaussian] [已完结]CCSD能量校正后能垒升高怎么回事？ (2/362) hongsemenghuan 2014-04-22 2014-04-22 14:10:13 by hongsemenghuan
[Gaussian] [已完结]gaussian求助 计算后出现新的键以及生成FCHK文件后出现新的键 (3/653) ririgay 2014-04-22 2014-04-22 12:38:43 by youyno
[Gaussian] [已完结]什么是电子结构？ (4/3297) haoguoyu 2014-04-21 2014-04-22 11:08:34 by sobereva
[Multiwfn] 电子的定域性与相关穴：文/Sobereva First release: 2011-Jul-12 (4/875) zhuyunfy 2014-04-21 2014-04-22 11:01:17 by sobereva
[Gaussian] [已完结]如何用计算化学手段或参数判定多个芳香环体系的离域强弱及吸收光谱 (7/1692) xiaoma541 2014-04-18 2014-04-22 10:24:55 by xiaoma541
[Gaussian] [已完结]高斯算拉曼优化过程中直接死掉 (6/1024) xrmc 2014-04-21 2014-04-22 09:34:51 by 枪下游魂
[Gaussian] [已完结]溶剂中荧光计算中的几个问题 (2/480) fyzhuhui 2014-04-21 2014-04-22 07:47:41 by 枪下游魂
[Gaussian] [已完结][关贴]CCSD单点计算，跑了3,4天了还没结束正常吗？ (5/955) hongsemenghuan 2014-04-18 2014-04-21 23:20:30 by lhjms
[Gaussian] [已完结]构型优化应该选对称性高还是低 (0/211) cczjkd 2014-04-21 2014-04-21 21:01:00 by cczjkd
[ADF/Dal ] [已完结][关贴]ADF能计算电子密度吗？ (0/283) shasha87 2014-04-21 2014-04-21 16:44:29 by shasha87
[Gaussian] [已完结]如何计算苯环上电子云密度 (4/4145) silicon 2014-04-20 2014-04-21 14:57:36 by silicon
[Gaussian] [已完结]电荷和自旋多重度的设置 (7/3356) 小罗008 2014-04-18 2014-04-21 11:28:49 by 小罗008
[量化图形 ] [已完结]Mercury 使用求助 (7/1841) ivylxjlove 2014-04-19 2014-04-21 10:26:30 by ivylxjlove
[Gaussian] [已完结][关贴]计算盐类化合物中阳离子对化合物稳定的影响 (1/382) b071130103 2014-04-21 2014-04-21 09:52:52 by youyno
[Gaussian] [已完结]restart应用总失败 (1/405) C_X_L 2014-04-20 2014-04-21 09:29:29 by 枪下游魂
[Gaussian] [已完结]高斯计算有效磁矩 (0/482) 422592236 2014-04-19 2014-04-21 09:00:21 by 422592236
[量化新手 ] [已完结][关贴]请问哪个软件既能够考虑相对论效应，又能计算大分子体系（固体）的核电荷密度？ (0/213) shasha87 2014-04-19 2014-04-21 08:59:13 by shasha87
[量化新手 ] [已完结]Gaussian中分子的描述有哪些，很常见的化合物描述前是否要进行结构优化呢？ (8/2488) lihongru 2011-09-15 2014-04-21 06:19:29 by missducksong
[量化图形 ] [已完结]P4vasp画出来的能带图的路径是什么 (1/2192) darkviolet 2013-07-29 2014-04-20 20:29:41 by mywai520
[量化新手 ] [已完结]含铁分子优化收敛失败解决方法，谢谢 (2/387) 小四黑906 2014-04-20 2014-04-20 19:32:56 by 小四黑906
[Gaussian] [已完结]相互作用力能否用高斯计算证明 (6/2130) 记忆微笑 2012-08-21 2014-04-20 19:31:26 by missducksong
[Multiwfn] 使用Multiwfn绘制NBO及相关轨道 (30/8006) sobereva 2012-04-04 2014-04-20 19:02:05 by beyond2013
[量化图形 ] 【求助】GaussView5.0不能读取fchk文件 (7/3170) ter20 2010-07-05 2014-04-20 18:54:06 by beyond2013
[Gaussian] [已完结]高斯09计算，不分层时能正常计算。分层时提交出现错误 (3/1050) qiaodan1029 2013-05-14 2014-04-20 10:32:44 by castorsunqq
[量化新手 ] [已完结]使用CCSD(T)/aug-cc-pVTZ计算分子单电能在502出问题。问什么会在502出问题？怎么办？ (0/872) 每天学一点 2014-04-19 2014-04-19 19:39:50 by 每天学一点
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