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[热点] 【博士招生】太原理工大学2026化工博士 N1ce_try 2026-02-28 刚刚
[Gaussian] [已完结]高斯，如何导入结构式 (3/1756) aggie.chen 2012-05-07 2012-05-11 08:52:03 by yjcmwgk
[Gaussian] [已完结]请问，能不能用Gaussian 模拟PXRD (2/325) fu103 2012-05-09 2012-05-11 08:49:16 by fu103
[HyperCh ] [已完结]MM and MD (1/579) janet466158 2012-04-26 2012-05-11 00:16:10 by qiqiang7786
[Gaussian] [已完结]出现301错误，求指教 (8/1460) wynli 2012-05-09 2012-05-10 15:25:03 by wynli
[量化新手 ] [已完结]请问哪一步是决速步啊    ( 1 2 ) (11/4981) efeyer 2011-08-03 2012-05-10 14:50:34 by xiaowandouer
[Gaussian] [已完结]HOMO图 (6/859) aggie.chen 2012-05-08 2012-05-10 13:19:07 by gujing136
[Gaussian] [已完结]如何用高斯分析分子势能在某个振动模式下的分布 (3/1138) mzfghl 2012-03-27 2012-05-10 10:57:53 by mzfghl
[Gaussian] [已完结]高斯几何优化输出时“找不到指定文件”怎么回事啊？ (3/977) 氧气泡泡_ 2012-05-07 2012-05-10 10:29:27 by 氧气泡泡_
[已完结]请教问题 (6/510) wangljhl 2012-05-09 2012-05-10 10:28:53 by 流星雨
[Gaussian] [已完结]gaussian 03安装出问题 (4/800) 阿三阿里宝宝 2012-05-07 2012-05-10 09:58:04 by 阿三阿里宝宝
[Gaussian] [已完结]溶剂计算 (0/815) wangljhl 2012-05-10 2012-05-10 08:56:09 by wangljhl
[Gaussian] [已完结]IRC的困惑 (2/399) aimonkey 2012-05-09 2012-05-10 08:39:31 by aimonkey
[Gaussian] [已完结]如何计算resp，esp，chelpg电荷 (2/3871) astringent 2012-02-02 2012-05-10 07:53:49 by fwenling0506
[Gaussian] [已完结]如何判断分子多重电离时被电离掉的电子属于那一个原子 (2/410) zhouman2012 2012-05-09 2012-05-10 02:06:41 by mchen10
[Gaussian] [已完结]激发态的振子强度太小 (4/1400) ikea1984 2012-05-09 2012-05-09 21:53:26 by gmy1990
[Gaussian] [已完结]chk文件打不开 (2/630) alexander8108 2012-05-05 2012-05-09 21:52:06 by gujing136
[Gaussian] [已完结]计算结果死在了l101这个地方，但是我的命令行没有错误呀，求指教！    ( 1 2 ) (13/1331) Captain-Jack 2012-04-06 2012-05-09 20:56:42 by gujing136
[Gaussian] [已完结]linux高斯安装求助 (0/444) shenfenghua 2012-05-09 2012-05-09 20:05:29 by shenfenghua
[其他] [关贴]简并轨道一定正交不? (5/1679) tiechong 2012-05-09 2012-05-09 19:01:22 by emmrick
[Gaussian] [已完结]激发态选取 (6/910) zml2009 2012-05-08 2012-05-09 16:33:28 by 醒目苹果倪1707
[Gaussian] [已完结]过渡态的自选多重度 (4/1509) amytaotao 2012-05-07 2012-05-09 16:02:35 by 2010000174
[Gaussian] [已完结]如何从输出文件中读取第一激发能 (3/641) flying_lw 2012-04-19 2012-05-09 15:16:13 by flying_lw
[Gaussian] 【求助】向各位高手请教一个奇怪的问题    ( 1 2 3 ) (25/1871) yjcmwgk 2010-06-23 2012-05-09 14:03:55 by wangati
[其他] 怎样理解分子的平动、转动和振动？ (2/15052) xuemeng111 2012-05-07 2012-05-09 11:13:10 by xuemeng111
[Gaussian] [已完结]求教大侠几个问题。 (2/466) 六块石头 2011-06-12 2012-05-09 10:27:21 by 六块石头
[Gaussian] [已完结]Mulliken charge 计算后感觉不对。 (9/2772) kathy2008 2012-05-07 2012-05-09 10:04:59 by kathy2008
[Gaussian] gaussian--哪里可以查gaussian计算中频率校正因子？ (5/1981) zhufayan 2011-07-15 2012-05-09 09:47:16 by richyardzi
[量化新手 ] [关贴]过渡态、预解离态与化学键断裂顺序如何？ (4/1322) hongsemenghuan 2012-02-14 2012-05-09 07:48:20 by fishdewow
[Gaussian] [已完结]求金属Au的Lanl2tzp的基组表示 (5/1334) hu.yanfei 2011-09-16 2012-05-09 07:29:14 by wynli
[Gaussian] [已完结]求助：有没有人算过荧光量子产率 (5/1046) dream1021 2012-05-06 2012-05-08 19:36:55 by jinpengfei
[Gaussian] 优化聚合物结构时，是摆成环形还是应该摆成直线形 (5/1078) 雨晨田木 2012-05-07 2012-05-08 17:37:49 by zhou2009
[Gaussian] [已完结]QST2过渡态 Link 9999出错 更改maxcyc无效 (2/620) tangshi141 2012-05-06 2012-05-08 12:17:08 by tangshi141
[其他] [已完结]H2O的逐级电离能 (9/2415) zhouman2012 2012-03-08 2012-05-08 11:50:09 by zhouman2012
[Gaussian] [已完结]请问高斯可以计算电子热容、晶格热容、电子热导率吗？ (1/331) yizhimantou 2012-05-07 2012-05-08 10:32:10 by yizhimantou
[Gaussian] [已完结]DOS图 (4/1183) 幽田双净 2012-05-07 2012-05-07 20:04:48 by gmy1990
[Gaussian] 计算断键？？    ( 1 2 ) (12/1381) 111222000 2012-05-05 2012-05-07 15:45:23 by 111222000
[Molpro/ ] [已完结]molpro 运行出错 (1/1087) mawenfeng415 2012-04-19 2012-05-07 15:19:54 by may5
[ChemOff ] [已完结]如何用chemdraw画配合物 (5/6880) x-cool 2012-05-06 2012-05-07 15:07:49 by x-cool
[其他] 关于scan扫描激发态的问题 (5/757) jwell 2012-05-05 2012-05-07 14:04:42 by hitzhengwei
[Gaussian] [已完结]NBO分析后如何用gaussview显示图形 (7/3317) 小白如水 2011-07-16 2012-05-07 12:36:03 by lusicooli
[Gaussian] [已完结]求HOMO,LUMO值 (1/603) aggie.chen 2012-05-07 2012-05-07 09:28:38 by liqianjun
[Gaussian] [已完结][关贴]用TS寻找过渡态出错，求指点如何修改输入文件 (0/422) yaoqian0503 2012-05-07 2012-05-07 09:12:43 by yaoqian0503
[量化新手 ] [已完结]络合物优化求解小白求助 (0/375) sunliang3377 2012-05-05 2012-05-07 08:45:02 by sunliang3377
[量化新手 ] [已完结][关贴]molpro (0/185) xinandaxue 2012-05-06 2012-05-07 08:44:06 by xinandaxue
[其他] 这段时间投这几个杂志要慎重了    ( 1 2 ) (评阅+1) (11/3929) yjcmwgk 2012-05-05 2012-05-06 16:41:43 by yyc217
[Gaussian] 【求助】怎样用gaussian对晶体进行优化！ (14/1542) gmy1990 2011-03-09 2012-05-06 16:37:23 by gmy1990
[NBO/AIM] [已完结][关贴]求aimall的10.09.05及其以上版本！重金相谢！    ( 1 2 ) (15/881) vividelife 2012-04-05 2012-05-06 14:31:44 by vigaryang
[Gaussian] [已完结]Gaussian运行途中一动不动 (4/1285) nedved33 2012-05-05 2012-05-06 12:15:53 by lishijunzong
[量化图形 ] [已完结]刚接触gaussian的小菜鸟求助 (8/1385) way1122 2012-04-01 2012-05-05 23:25:16 by richyardzi
[Gaussian] [已完结]高斯的能量选哪个 (7/1933) nedved33 2012-05-04 2012-05-05 23:21:01 by richyardzi
[Gaussian] [已完结]自旋多重度，rhf 和 uhf方法？ (3/2512) condorhero 2012-05-04 2012-05-05 23:18:04 by richyardzi
[量化新手 ] [已完结]怎么计算垂直激发能 (6/3029) wuhen116 2012-05-03 2012-05-05 12:39:20 by 070241078
[Gamess/ ] 【讨论】gamess能量分解！ (6/1494) vividelife 2010-06-28 2012-05-05 10:23:43 by chrinide
[NBO/AIM] [已完结]赝势与NBO (2/518) 10010602004 2011-11-11 2012-05-05 06:04:42 by yjr
[Gaussian] [已完结]TD计算求助 (4/525) yangzhaodi1978 2012-05-04 2012-05-05 00:54:15 by beefly
[Gaussian] [已完结]无过渡态的构型变化如何计算反应速率 (7/1196) ldzh0531 2012-04-26 2012-05-04 22:07:53 by ldzh0531
[量化新手 ] 非相对论近似    ( 1 2 ) (16/2097) dreamyeye 2012-05-01 2012-05-04 20:25:50 by 盼望蓝色梦幻
[Gaussian] [已完结]IRC出错，谢谢帮助 (6/1005) shuangliu 2012-05-03 2012-05-04 15:36:34 by 书万里
[Gaussian] [已完结]断键分析    ( 1 2 ) (11/1404) lei234 2012-05-02 2012-05-03 23:37:08 by dreamyeye
[Gaussian] [已完结]32位XP系统rwf文件存放问题 (2/365) yaoqian0503 2012-05-03 2012-05-03 21:18:25 by wntc
[其他] [已完结]origin画图问题 求助啊 高人指教啊O(∩_∩)O~ (1/328) 稻草人∩_∩ 2012-05-02 2012-05-03 15:53:32 by ferlich
[Multiwfn] 交流]用multiwfn分析轨道组成的时候碰到的问题 (4/1590) javy 2012-05-02 2012-05-03 15:20:14 by javy
[Gaussian] [已完结]gaussian计算中出现虚频 (4/3660) nedved33 2012-05-02 2012-05-03 12:07:18 by lishijunzong
[Gaussian] Gaussian计算得到的前线分子轨道图能说明什么？ (QC强帖+1)(7/7025) proton00 2012-02-13 2012-05-03 11:29:38 by 鱼妃
[Gaussian] [已完结]Gaussian优化结构log文件Frequency第一项总是虚频 (1/779) whokey 2012-05-03 2012-05-03 11:07:12 by lingznpmg
[其他] [已完结]分子激发态的确定问题 (2/652) cquccc 2012-03-09 2012-05-03 10:00:25 by cquccc
[Gaussian] 关于高斯计算内存不足的问题？ (4/2302) 111222000 2012-05-02 2012-05-03 09:58:34 by manson1998
[Gaussian] [已完结]求助扫二维势能面的input file~！急~！ (1/458) fd_wonder 2012-04-29 2012-05-02 23:32:50 by ldzh0531
[Gaussian] [已完结]Stable=Opt和Opt的区别在哪？ (3/2042) taoyunwen 2012-04-29 2012-05-02 23:28:31 by ldzh0531
[Turbomo ] [已完结][关贴]turbomole除jobex 的并行 (0/457) daiyulan85 2012-05-02 2012-05-02 22:04:57 by daiyulan85
[ChemOff ] [已完结]用chem3d如何对分子进行优化，进而得到这些参数？ (1/1853) spit 2012-05-01 2012-05-02 21:55:22 by ine
[Gaussian] gaussian 03和gaussian 09 优化分子的区别 (5/2186) 568268771 2011-12-20 2012-05-02 20:31:04 by ldzh0531
[Gaussian] [已完结]Gaussian09计算吸收谱及荧光谱 (2/836) DHY19860208 2012-04-27 2012-05-02 16:53:59 by nwwolfchj
[Gaussian] [已完结]机子运行太慢，谁能帮我算算啊，感激不尽 (4/725) 8770032 2012-05-01 2012-05-02 15:57:10 by woxiangfei
[Gaussian] [已完结]请问势能面反应前一步放热能否用于越过接下来的能垒 (7/1636) dingniu2 2012-04-30 2012-05-02 12:15:35 by purplez
[Gamess/ ] [已完结]gamess 能量分解，读取gaussian初始猜测 (6/1771) mjjwhs 2012-03-04 2012-05-02 00:30:44 by beefly
[Gamess/ ] NBO5 gamess 2011 R1上的编译 (评阅+2) (2/1215) 寒雨人生 2011-12-24 2012-05-01 17:33:34 by yjr
[其他] 老板对你科研的作用？ (44/2831) yumu0411 2012-04-27 2012-05-01 07:00:52 by yumu0411
[其他] [已完结]如何将tif.格式的图片导入到origin中 (1/3306) 稻草人∩_∩ 2012-04-30 2012-04-30 17:52:10 by lycoco
[ChemOff ] [已完结]chembio3d看看帮助文件就死机 (1/596) ine 2012-04-30 2012-04-30 16:31:59 by ine
[其他] [已完结]求助量子化学学习经验 (9/1504) 紫风候候 2012-04-26 2012-04-30 15:54:36 by yjcmwgk
[Gaussian] [已完结]怎样优化激发态构型？ (2/578) helitrope 2012-04-30 2012-04-30 14:53:34 by helitrope
[Gaussian] [已完结]关于gview剪贴板的一个怪现象！ (5/1591) liuzhengjun0427 2011-09-03 2012-04-30 14:39:07 by ccxcyh
[Gaussian] [已完结][关贴]gaussian基组选择 (5/2317) 至秦helen 2012-04-17 2012-04-30 13:52:03 by 左手疗伤
[Gaussian] [已完结]CO2分子轨道计算结果怎么不是对称的? (3/1468) mophyworld 2012-04-29 2012-04-30 09:08:30 by lishijunzong
[量化新手 ] [已完结]QST2算例出错 (1/389) tangshi141 2012-04-29 2012-04-29 23:04:43 by tangshi141
[Gaussian] [已完结]高斯安装成功，运行提示出错。    ( 1 2 ) (10/2242) oldwolf2118 2012-04-26 2012-04-29 22:00:10 by luojin7653
[Gaussian] [已完结]过渡态qst3计算失败于l9999.exe，能用irc计算看看吗 (6/1302) 肖潇 2012-04-28 2012-04-29 19:43:30 by 肖潇
[量化图形 ] [已完结]请教大家用什么软件可以把键长，键角与电荷全部标出 (5/2512) liyincumt 2012-04-27 2012-04-29 18:32:13 by liyincumt
[HyperCh ] [已完结]怎么用hyperchem画结构优化的分子3D图 (1/1652) jiangxily928 2011-12-19 2012-04-29 11:45:10 by janet466158
[Gaussian] [已完结]Gaussview作图出来的给Gaussian的input file的格式问题，小白求帮助~~ (6/1926) fd_wonder 2012-04-29 2012-04-29 10:50:36 by fd_wonder
[Gaussian] 高斯计算问题 (5/672) 111222000 2012-04-28 2012-04-29 08:09:56 by finesun
[Gaussian] [已完结]自由基和卡宾自旋多重度的设置 (9/2019) nedved33 2012-04-26 2012-04-29 00:12:34 by nedved33
[其他] 各位量子化学同仁，你们老板懂理论模拟吗？    ( 1 2 ) (11/1903) yjcmwgk 2012-04-27 2012-04-28 23:02:45 by 狂风暴浪
[Gaussian] [已完结]请教CCSD(T)-F12输入文件怎么写 (4/2075) cxc521 2012-04-28 2012-04-28 22:36:34 by beefly
[Gaussian] [已完结]Co的计算问题！新手求助    ( 1 2 ) (10/1576) noiradoris 2012-04-28 2012-04-28 20:25:43 by noiradoris
[量化新手 ] [已完结]激发能陷阱和表面能陷阱 (0/533) 太原Neo 2012-04-28 2012-04-28 18:18:01 by 太原Neo
[Gaussian] [已完结]NBO (0/588) lei234 2012-04-27 2012-04-28 18:16:28 by lei234
[Gaussian] [已完结]求教Gaussian用TDDFT计算单重态多重态的问题 (6/1954) 葬花公子 2012-04-13 2012-04-28 15:42:44 by zhangmt
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