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[热点] 申博求助 Katrinae 2026-10-30 刚刚
[Gaussian] [已完结]我用gaussian计算irc之后，用gaussview查看了计算之后的过渡态图形 (2/1543) a-b-c 2011-06-21 2011-11-17 10:20:43 by emmaxue
[Gaussian] [已完结]计算时构型转变，求解决方法 (1/443) LinaInverse 2011-11-17 2011-11-17 10:16:56 by fatpig8832
[Molpro/ ] [已完结]MOLPRO优化计算为什么如此神奇？急啊！ (8/3485) 左边8399 2011-11-15 2011-11-17 10:11:07 by fatpig8832
[Gaussian] [已完结]Gaussian优化时固定键长的问题 (4/1750) liuliuji 2011-11-14 2011-11-17 08:45:56 by liuliuji
[Gaussian] [已完结]TS没有收敛 (2/313) ryxiao 2011-11-14 2011-11-17 03:53:48 by ryxiao
[Gaussian] [已完结]请教双基离子zwitterion的优化方法 (2/483) 独唱团 2011-11-16 2011-11-16 19:54:23 by momo320
[Gaussian] [已完结]求比B3LYP计算能量好的方法 (8/1850) hxtlc 2011-11-16 2011-11-16 19:49:44 by momo320
[Gaussian] [已完结]求助：金属茂类化合物的输入文件 (1/277) xiaogang06 2011-11-09 2011-11-16 17:38:47 by 雨晨田木
[量化新手 ] [已完结]qst3寻找过渡态的问题 (1/552) ldzh0531 2011-11-16 2011-11-16 17:26:37 by 雨晨田木
[Gaussian] [已完结]101报错 (1/558) 幽田双净 2011-11-16 2011-11-16 16:20:09 by hlma_ustc
[Gaussian] [已完结]大家来帮忙看看，这样的图是用什么软件画的？ (2/464) syntheovo 2011-11-11 2011-11-16 15:41:19 by yjcmwgk
[Gaussian] [已完结]优化最后没有结构 是为什么呢    ( 1 2 ) (11/1100) wynli 2011-11-16 2011-11-16 15:17:12 by xiongb123456
[Gaussian] [已完结]优化 错误202 (2/444) wynli 2011-11-15 2011-11-16 15:04:15 by wynli
[Gaussian] [已完结]怎样给Pd加弥散函数，我用的是Lanl2dz基组，参数怎样设置呢？ (1/1503) wenxianliu 2011-11-09 2011-11-16 12:49:42 by zhficcas
[Gaussian] [已完结][关贴]求助：关于过渡态虚频的问题。急，急，急 (2/683) jin151 2011-11-16 2011-11-16 12:19:51 by nilanle
[Gaussian] [已完结]有谁用过DZP这个基组 我用G03一开始就错 (8/1682) wynli 2011-11-15 2011-11-16 10:14:37 by wynli
[Gaussian] [已完结]怎么用gaussian计算跃迁偶极矩？ (3/2279) ilxmc 2011-11-14 2011-11-15 19:24:35 by ilxmc
[Gaussian] [已完结]求助T1 Diag 的问题 (1/645) xtc5422 2011-11-13 2011-11-15 15:23:56 by kuangnepik
[Gaussian] [已完结]赝势基组的问题 (0/869) wyhzj1987 2011-11-10 2011-11-15 14:45:38 by wyhzj1987
[Gaussian] [已完结]谁能推荐一篇b3lyp相对mp2高估结合能的文章 (0/333) liuzhengjun0427 2011-11-15 2011-11-15 14:42:37 by liuzhengjun0427
[Gaussian] [已完结]求教AMSOLRATE 和MN-GSM的使用 (0/363) shc123456 2011-11-15 2011-11-15 14:42:09 by shc123456
[Gaussian] [已完结]Z-坐标 变量定量设置问题 (0/258) slay3 2011-10-21 2011-11-15 14:40:31 by slay3
[其他] [已完结][关贴]这种图怎么做（Free energy surfaces） (1/655) daiyulan85 2011-11-15 2011-11-15 13:26:11 by sobereva
[Gaussian] [已完结]请问 能否在溶剂中只算过渡态单点能的情况下 把虚频消掉？    ( 1 2 ) (12/2325) ludeng8710 2011-11-13 2011-11-15 10:46:44 by ludeng8710
[其他] [已完结]求解评审意见 (4/1391) kekemi_1127 2011-11-14 2011-11-15 10:15:48 by wangth0921
[量化新手 ] [已完结][关贴]求助一篇文献，谢谢，急，急！！！！！ (7/1115) jqdml 2011-11-12 2011-11-15 09:33:24 by jqdml
[Gaussian] [已完结]求关于NBO analysis 的综述文章 (6/1027) kekemi_1127 2011-11-10 2011-11-15 00:19:10 by kexueshi
[其他] [已完结]材料的 raman 谱图分析 (2/501) t123thk 2011-09-25 2011-11-14 21:05:27 by t123thk
[Gaussian] [已完结]怎么用gaussian计算偶极矩？ (1/1721) ilxmc 2011-11-14 2011-11-14 15:06:35 by xiaowandouer
[Gaussian] [已完结]高斯考虑溶剂效应后优化出错 (8/5385) alick_cxj 2011-11-07 2011-11-14 10:21:19 by alick_cxj
[量化新手 ] [已完结]关于过渡态和能量优化的问题 (7/2842) ldzh0531 2011-11-08 2011-11-14 08:12:27 by xiongb123456
[其他] [已完结]AIMALL中数据的分析 (1/823) zh542784015 2011-11-12 2011-11-13 23:17:36 by ZDBWHZ
[Gaussian] [已完结]酸碱环境中的量化计算请教 (1/703) yangxichun 2011-11-11 2011-11-12 10:10:28 by linzhongaiguo
[Gaussian] [已完结]有关单分子优化结构的结果文件问题。。。 (1/488) totoymy 2011-08-22 2011-11-11 21:26:51 by yhaih52
[其他] [已完结]硼硼共价键 (0/354) 白兆山 2011-11-10 2011-11-10 21:57:15 by 白兆山
[量化图形 ] [已完结]在VMD里用不同颜色标记不同原子 (1/3625) bjwang 2011-11-10 2011-11-10 21:08:48 by bjwang
[量化新手 ] [已完结]高斯计算求助，优化（CLOF2)2NiF6几何结构 (3/1436) 华晓冉 2011-11-09 2011-11-10 19:42:34 by ynlixm
[Gaussian] [已完结]求助，计算单点算的方法基组 (3/1305) 15064003012 2011-10-24 2011-11-10 17:26:44 by dreamyeye
[量化新手 ] [已完结]convergence tolerance (2/835) ccli0908 2011-11-09 2011-11-10 14:00:24 by dreamyeye
[Gaussian] [已完结]在linux中的高斯计算出现segmentation fault错误怎么办？ (2/978) voleyes 2011-11-08 2011-11-10 11:51:40 by voleyes
[Gaussian] [已完结]PES scan 出现了l103错误怎么办？谢谢 (1/1621) suosuosky 2011-11-07 2011-11-10 09:59:38 by emmaxue
[Gaussian] [已完结]帮忙找一篇文献，谢谢，很急！！！！ (0/232) jqdml 2011-11-10 2011-11-10 09:46:35 by jqdml
[Gaussian] [已完结]关于TS的虚频    ( 1 2 ) (11/2327) ryxiao 2011-11-06 2011-11-10 08:48:06 by manson1998
[Gaussian] [已完结]gaussian计算无缘无故终止 (9/1822) gaoyp0114 2011-10-29 2011-11-10 08:43:46 by manson1998
[其他] [已完结]求助旋轨耦合 (5/690) 啸月天狼 2011-11-06 2011-11-09 23:22:28 by 啸月天狼
[Gaussian] [已完结]帮忙计算3个分子的HOMO，LUMO能级 (0/368) yaoc711 2011-11-09 2011-11-09 23:13:27 by yaoc711
[Gaussian] [已完结]有关量化计算中稀有气体He Ne Ar Kr Xe的赝势基组函数 (3/1665) knesy 2011-11-08 2011-11-09 22:35:34 by beefly
[NBO/AIM] [已完结]NBO E（2）分析 求助键的作用 (1/819) wangxp-200806 2011-11-09 2011-11-09 20:45:53 by piaoma
[量化新手 ] [已完结]请教关于反应速率单位的问题，谢谢 (2/499) Gariel 2011-10-26 2011-11-09 11:16:16 by mscic
[Gaussian] [已完结]out文件收敛问题 (6/989) ldzh0531 2011-10-28 2011-11-09 10:50:10 by 思雨G十年
[其他] [已完结][关贴]过渡金属氧化物HfSiO4形成吉布斯自由能得计算 (1/880) lilygost 2011-11-08 2011-11-09 09:37:44 by lilygost
[Gaussian] [已完结]关于BHHLYP这个泛函 (3/1058) yxk8712 2011-11-08 2011-11-09 09:05:48 by xulisonghai
[Gaussian] [已完结]相同计算方法分别用限制和非限制波函得到的Wiberg键级结果哪个更合理？ (5/1776) jdztcxy 2011-06-14 2011-11-08 23:49:36 by beefly
[量化新手 ] [已完结][关贴]CI 计算 (评阅+2) (0/431) lee-town 2011-11-08 2011-11-08 22:30:01 by lee-town
[其他] [已完结]PBE1PBE与B3LYP各自的特点 (0/3651) 365tian 2011-11-08 2011-11-08 15:55:27 by 365tian
[其他] [已完结]问题求助 (0/339) 365tian 2011-11-08 2011-11-08 15:23:15 by 365tian
[Gaussian] [已完结]binding energy 应该怎么算的 (6/2467) wynli 2011-10-19 2011-11-08 15:17:02 by wynli
[NBO/AIM] [已完结]NBO分析 (1/1554) phbgp 2011-11-08 2011-11-08 12:55:19 by wolfzhong
[量化新手 ] [已完结]赝势基组求助 (3/616) dreamyeye 2011-11-06 2011-11-08 12:33:05 by wolfzhong
[Gaussian] [已完结]关于基组问题 (2/343) lee-town 2011-11-07 2011-11-08 11:31:43 by lee-town
[其他] [已完结]谁听过这个杂志？Open Journal of Physical Chemistry (3/1895) shengxiang 2011-11-07 2011-11-08 11:17:01 by shengxiang
[Gaussian] [已完结]金属卟啉自选多重度如何计算？    ( 1 2 ) (10/2208) G03W 2011-11-02 2011-11-08 10:08:21 by dimaxson
[量化新手 ] [已完结]请推荐一款入门级的适合分子模拟的电脑 (1/556) flyskysky 2011-10-10 2011-11-08 09:49:31 by richen0564
[量化新手 ] [已完结]与服务器的链接问题 (2/386) gebitingqin 2011-11-07 2011-11-08 09:17:09 by springxa
[Gaussian] [已完结]优化配合物出错    ( 1 2 ) (10/2053) luyating2005 2011-11-07 2011-11-07 23:00:17 by 杨思宇
[其他] [已完结]Overlap matrix数值小于零    ( 1 2 ) (18/2592) lsc84 2011-10-30 2011-11-07 18:49:47 by lsc84
[Gaussian] [已完结]请帮忙看一下TDDFT的结果    ( 1 2 ) (10/1510) domilar 2011-11-01 2011-11-07 16:25:21 by domilar
[Gaussian] [已完结]G09的chk转fchk出错 (2/1237) handsome_yj 2011-11-07 2011-11-07 16:09:58 by abdoman
[Gaussian] [已完结]高斯计算出错 (0/691) lm214019 2011-11-07 2011-11-07 11:18:56 by lm214019
[Gaussian] [已完结]化合物成盐，如何构建？ (2/610) 女巫的小木屋 2011-09-16 2011-11-07 10:47:42 by 女巫的小木屋
[Gaussian] [已完结]linux下运行g03出现以下问题 (1/371) 幽田双净 2011-11-05 2011-11-07 10:03:06 by emmaxue
[Gamess/ ] [已完结]ECP的占有轨道数应该怎么设置 (0/485) lyy880530 2011-11-07 2011-11-07 09:19:37 by lyy880530
[Gaussian] [已完结]求几篇关于不同方法电子相关能比较的文章 (0/272) cwdong8309 2011-11-06 2011-11-06 19:47:57 by cwdong8309
[Gaussian] [已完结]GAUSS03算热力学参数 (0/869) lstone03 2011-11-05 2011-11-06 19:18:08 by lstone03
[Gaussian] [已完结]Gaussian中的笛卡尔收敛 (0/188) cindylove 2011-11-06 2011-11-06 19:17:12 by cindylove
[Gaussian] [已完结]对称群的设置 (1/380) fengshiquan 2011-11-06 2011-11-06 19:05:39 by wushidi
[Gaussian] [已完结]急求_激发态一个最基本的问题 (0/267) chuchu6816 2011-11-06 2011-11-06 16:11:07 by chuchu6816
[Gaussian] [已完结]高斯断电停止计算了，怎么继续计算？ (2/2577) serenahj 2011-10-31 2011-11-06 11:42:23 by emmaxue
[Gaussian] [已完结]Linux 命令求助 (5/1098) 医无止境 2011-10-31 2011-11-06 08:37:26 by budgerigar
[Gaussian] [已完结]有关高斯中molecule specification中数据来源的问题，我是初学者，望大家多多指教 (0/749) keeny0220 2011-11-05 2011-11-05 22:49:17 by keeny0220
[量化新手 ] [已完结]原子的分波电子密度与总电子密度 (3/865) 云一朵 2011-11-04 2011-11-05 18:19:09 by 云一朵
[量化新手 ] [已完结]探究六配位PNN-Ru(II)金属络合物的成单电子数 (0/849) lin111ok 2011-11-05 2011-11-05 16:33:02 by lin111ok
[Gaussian] [已完结]只出现一个虚频，虚频值为-1.0706，如何调节？ (1/702) wutongshun 2011-11-05 2011-11-05 16:16:56 by yangfan0818
[其他] [已完结]Gaussian中的DFT与第一性原理中的DFT有什么区别？ (2/2984) cenwanglai 2011-11-05 2011-11-05 15:16:46 by shisg808
[Gaussian] [已完结]哪一位大侠能给一份gaussian 03自带的练习。 (8/1791) 熊猫宝贝 2011-11-04 2011-11-05 14:57:43 by zhou2009
[Gaussian] [已完结]优化完，算freq的时候，出现502错误    ( 1 2 ) (11/1805) wynli 2011-10-25 2011-11-05 14:30:36 by beefly
[Gaussian] [已完结]两块金属在一定的压力下得模拟，好做吗？ (2/316) goshen 2011-10-30 2011-11-05 13:25:54 by goshen
[Gaussian] [已完结]求助如何生成formchk？    ( 1 2 ) (11/2858) tudoudigua 2011-11-04 2011-11-05 12:32:32 by tudoudigua
[其他] [已完结]Cu2+ Cu1+配合物自旋多重度如何设置？ (0/1555) G03W 2011-11-05 2011-11-05 10:32:23 by G03W
[Gaussian] [已完结][关贴]Guassian如何计算晶体 (1/900) bingmou 2011-11-05 2011-11-05 07:05:36 by bingmou
[Gaussian] [已完结]Gaussian新手求助 (2/478) lywiailyw 2011-09-26 2011-11-04 20:58:16 by 前世飞儿
[Gaussian] [已完结]溶剂化模型计算出现L110的错误，求高手指点 (1/365) Captain-Jack 2011-09-07 2011-11-04 19:59:06 by zhaojy008
[Gaussian] [已完结]求助！！！！ (0/187) sigma92286 2011-11-04 2011-11-04 17:42:11 by sigma92286
[Gaussian] [已完结][关贴]如何将Gaussian计算后的输出文件的类型.chk或.log改为*.mol2类型 (5/2385) 平常心-1 2011-11-04 2011-11-04 17:14:47 by 平常心-1
[Molpro/ ] [已完结]求：molpro 2006的使用说明！ (0/436) chenmin0373 2011-11-04 2011-11-04 15:37:36 by chenmin0373
[Gaussian] [已完结][关贴]过渡态PCM算单点能和频率 l701出错 (2/559) ludeng8710 2011-11-04 2011-11-04 14:55:14 by ludeng8710
[Gaussian] [已完结]求助高斯计算特定温度压力下的能量 (2/1364) wewejimmy 2011-09-17 2011-11-04 11:44:27 by emmaxue
[Gaussian] [已完结][关贴]高斯如何计算不同温度下的热力学能量？（200-3000k） (1/547) emmaxue 2011-11-04 2011-11-04 11:36:51 by emmaxue
[Gaussian] [已完结]优化错误，求助    ( 1 2 3 4 ) (30/1740) wynli 2011-10-29 2011-11-04 11:36:46 by 飘逸110
[Gaussian] [已完结]自旋多重度 (1/344) beibeili 2011-11-04 2011-11-04 11:15:49 by beibeili
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