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[热点] 闲聊 myrtle 2026-10-31 刚刚
[Gaussian] 【求助】G09 没有优化，直接算频率时出错 (9/2372) yanxiaomi688 2011-01-13 2012-05-12 05:40:05 by greta2009
[Gaussian] [已完结]吸收光谱 (3/587) zml2009 2012-05-11 2012-05-12 00:13:35 by pwzhou
[Gaussian] [已完结]QST2法如何寻找过渡态 (3/1379) hustzju 2012-05-10 2012-05-11 23:34:39 by spectmass
[Gaussian] ccdc问题？？？ (0/316) 111222000 2012-05-08 2012-05-11 21:17:48 by 111222000
[Gaussian] [已完结]gaussian计算ESR (0/822) 雪狼乖乖 2012-05-04 2012-05-11 21:12:00 by 雪狼乖乖
[Gaussian] [已完结]原子间mulliken电荷集居分析 (0/921) 思考会儿 2012-05-11 2012-05-11 15:49:00 by 思考会儿
[Gaussian] G09 TDDFT优化第一激发三重态的几何 多重度如何写 (11/2734) kentzhang 2011-07-13 2012-05-11 14:41:09 by 113865787
[SAPT/AO ] 大家给看看这个能量分解合理否？ (4/1769) kingleaves 2012-05-10 2012-05-11 14:00:37 by piaoma
[Gaussian] 【求助】弱弱的问下：Gaussian03怎样计算平衡常数 (4/1315) 六月的雪3631 2011-01-08 2012-05-11 12:51:49 by 六月的雪3631
[Gaussian] [已完结]过渡态的能量sp值比反应物的能量值低    ( 1 2 ) (16/2139) 2010000174 2012-05-09 2012-05-11 12:18:11 by gujing136
[Gaussian] [已完结]高斯中双原子分子计算 如何调设置使离解能正常? (4/1168) 双胜街 2012-05-10 2012-05-11 11:49:11 by hklulu
[Gaussian] NBO 电荷分析中电荷总和不为零 分析 处理 (6/1721) XYLF 2012-05-10 2012-05-11 10:59:26 by XYLF
[Gaussian] [已完结]高斯非正常结束    ( 1 2 ) (11/1983) luyating2005 2012-05-04 2012-05-11 10:44:00 by 小猪学习
[Gaussian] [已完结]高斯，如何导入结构式 (3/2179) 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 (2/426) fu103 2012-05-09 2012-05-11 08:49:16 by fu103
[HyperCh ] [已完结]MM and MD (1/678) janet466158 2012-04-26 2012-05-11 00:16:10 by qiqiang7786
[Gaussian] [已完结]出现301错误，求指教 (8/1812) 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 ) (11/5579) efeyer 2011-08-03 2012-05-10 14:50:34 by xiaowandouer
[Gaussian] [已完结]HOMO图 (6/1065) 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 (3/1450) 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？ (3/1229) 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 (6/658) 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 (4/919) 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 (0/870) wangljhl 2012-05-10 2012-05-10 08:56:09 by wangljhl
[Gaussian] [已完结]IRC的困惑 (2/482) 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 (2/4045) 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 (2/495) 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 (4/1592) ikea1984 2012-05-09 2012-05-09 21:53:26 by gmy1990
[Gaussian] [已完结]chk文件打不开 (2/720) 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 ) (13/1707) Captain-Jack 2012-04-06 2012-05-09 20:56:42 by gujing136
[Gaussian] [已完结]linux高斯安装求助 (0/500) 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? (5/1865) tiechong 2012-05-09 2012-05-09 19:01:22 by emmrick
[Gaussian] [已完结]激发态选取 (6/1084) 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 (4/1748) 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 (3/860) 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 ) (25/2769) 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？ (2/15344) xuemeng111 2012-05-07 2012-05-09 11:13:10 by xuemeng111
[Gaussian] [已完结]求教大侠几个问题。 (2/600) 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。 (9/3391) 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？ (5/2349) 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？ (4/1602) 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 (5/1848) 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 (5/1190) 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 (5/1397) 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 (2/690) tangshi141 2012-05-06 2012-05-08 12:17:08 by tangshi141
[其他] [已完结]H2O的逐级电离能 (9/2903) 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？ (1/376) yizhimantou 2012-05-07 2012-05-08 10:32:10 by yizhimantou
[Gaussian] [已完结]DOS图 (4/1286) 幽田双净 2012-05-07 2012-05-07 20:04:48 by gmy1990
[Gaussian] 计算断键？？    ( 1 2 ) (12/1609) 111222000 2012-05-05 2012-05-07 15:45:23 by 111222000
[Molpro/ ] [已完结]molpro 运行出错 (1/1181) mawenfeng415 2012-04-19 2012-05-07 15:19:54 by may5
[ChemOff ] [已完结]如何用chemdraw画配合物 (5/7363) 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 (5/897) 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 (7/3771) 小白如水 2011-07-16 2012-05-07 12:36:03 by lusicooli
[Gaussian] [已完结]求HOMO,LUMO值 (1/681) 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 (0/528) 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 (0/439) sunliang3377 2012-05-05 2012-05-07 08:45:02 by sunliang3377
[量化新手 ] [已完结][关贴]molpro (0/239) 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) (11/4374) 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！ (14/1913) 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 ) (15/1091) 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 (4/1495) 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 (8/1734) way1122 2012-04-01 2012-05-05 23:25:16 by richyardzi
[Gaussian] [已完结]高斯的能量选哪个 (7/2559) 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？ (3/3170) 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 (6/3415) wuhen116 2012-05-03 2012-05-05 12:39:20 by 070241078
[Gamess/ ] 【讨论】gamess能量分解！ (6/1865) vividelife 2010-06-28 2012-05-05 10:23:43 by chrinide
[NBO/AIM] [已完结]赝势与NBO (2/613) 10010602004 2011-11-11 2012-05-05 06:04:42 by yjr
[Gaussian] [已完结]TD计算求助 (4/641) 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 (7/1507) ldzh0531 2012-04-26 2012-05-04 22:07:53 by ldzh0531
[量化新手 ] 非相对论近似    ( 1 2 ) (16/2452) 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 (6/1183) shuangliu 2012-05-03 2012-05-04 15:36:34 by 书万里
[Gaussian] [已完结]断键分析    ( 1 2 ) (11/1844) 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 (2/409) 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~ (1/396) 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 (4/2007) javy 2012-05-02 2012-05-03 15:20:14 by javy
[Gaussian] [已完结]gaussian计算中出现虚频 (4/3891) 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)(7/7566) 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 (1/848) 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 (2/768) 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？ (4/2579) 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~！ (1/580) 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？ (3/2350) taoyunwen 2012-04-29 2012-05-02 23:28:31 by ldzh0531
[Turbomo ] [已完结][关贴]turbomole除jobex 的并行 (0/516) 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？ (1/2097) 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 (5/2552) 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 (2/1042) 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 (4/900) 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 (7/2133) 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 (6/2083) mjjwhs 2012-03-04 2012-05-02 00:30:44 by beefly
[Gamess/ ] NBO5 gamess 2011 R1上的编译 (评阅+2) (2/1379) 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？ (44/3716) 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 (1/3395) 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 (1/670) 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 (9/1866) 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？ (2/674) 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！ (5/1959) liuzhengjun0427 2011-09-03 2012-04-30 14:39:07 by ccxcyh
[Gaussian] [已完结][关贴]gaussian基组选择 (5/2573) 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? (3/1665) mophyworld 2012-04-29 2012-04-30 09:08:30 by lishijunzong
[量化新手 ] [已完结]QST2算例出错 (1/494) 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 ) (10/2907) oldwolf2118 2012-04-26 2012-04-29 22:00:10 by luojin7653
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