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[热点] [急招]吉林大学招收26年9月入学考核制博士生1名，截止今晚24点前 hehejin 2026-06-12 刚刚
[Molpro/ ] [已完结]molpro 结构优化CCSD不收敛，求指教 (4/2556) young1216 2011-12-28 2011-12-30 11:11:25 by young1216
[其他] 小女子求大家帮我查查2个杂志是不是收录在SCI (6/1199) yatasoft 2011-10-13 2011-12-30 09:47:36 by hxb0917
[其他] 【求助】求答案 (5/1323) babylee0906 2011-01-04 2011-12-29 20:50:35 by lbing9002
[Gaussian] [已完结]求助g03e01-em64t.tar.gz软件一个。 (4/917) lyc2007 2011-12-29 2011-12-29 19:54:30 by lyc2007
[Gaussian] [已完结]频率与结构能量最低点的关系 (5/1404) 可米kemi 2011-12-25 2011-12-29 16:18:51 by 可米kemi
[量化图形 ] HOMO轨道图 (1/756) 568268772 2011-12-29 2011-12-29 14:38:26 by zhou2009
[Gaussian] [已完结]带电体系优化请教 (3/1394) wyhzj1987 2011-12-27 2011-12-29 10:42:26 by wyhzj1987
[Gaussian] 【求助】计算分子电子结构及相关性质 (6/827) 果果徐 2010-12-13 2011-12-29 10:09:12 by chenjutao100
[Gaussian] [已完结]QST2找到的过渡态，做出的IRC却不指向反应物，请问该怎么调节 (4/1474) takeeasy123 2011-12-27 2011-12-29 09:39:12 by takeeasy123
[Gaussian] 【求助】高斯频率计算死掉的原因 (7/1810) ter20 2010-09-28 2011-12-29 09:37:25 by ter20
[量化图形 ] [已完结]GaussSum出错 (2/504) ter20 2011-12-28 2011-12-29 09:32:32 by ter20
[Gaussian] [已完结]请问gjf文档中设置运算核数的命令是什么？ (5/893) bbc123321 2011-12-28 2011-12-29 09:23:53 by zhou2009
[Gaussian] [已完结]对于高斯运算。频率和核心数一样的情况下，6核心cpu好还是8核心的？还是都一样。 (4/1696) Illusionist 2011-12-08 2011-12-29 09:12:22 by 风间的记忆
[Gaussian] [已完结]激发态计算 (5/807) kingleaves 2011-12-22 2011-12-28 21:56:10 by tomhy
[Linux应 ] [已完结][关贴]rpm包安装，signature NOKEY问题 (1/417) hakuna 2011-12-27 2011-12-28 20:57:16 by hakuna
[Gaussian] [已完结][关贴]磁距怎么计算，拜求指教 (1/669) Aari123 2011-12-26 2011-12-28 15:38:56 by onlyhappy
[Gaussian] [已完结]请问在Gaussian计算中怎样考虑弱相互作用？    ( 1 2 3 ) (23/3148) helitrope 2011-11-04 2011-12-28 12:42:28 by zhangmt
[Gaussian] [已完结]过渡态    ( 1 2 ) (11/2260) 静水四叶草 2011-12-25 2011-12-28 12:00:25 by zhangmt
[Linux应 ] [已完结]linux条件下的高斯计算 (8/2302) lm214019 2011-10-26 2011-12-28 11:36:11 by nyzhaoyin
[Linux应 ] [已完结]改错命令 (2/749) lm214019 2011-12-06 2011-12-28 11:24:03 by MVP41
[量化新手 ] [已完结]求高手指导，三分子体系几何结构优化 (1/428) 虫尾巴 2011-12-27 2011-12-28 11:10:38 by 虫尾巴
[Gaussian] BSSE for MP2 calculations (6/1302) xuefangyu09 2011-04-22 2011-12-28 10:08:28 by lion0528
[Gaussian] [已完结]K Zn 化合物能否用6-311+G（d,p）基组优化结构？ (1/432) 刘梦 2011-12-27 2011-12-28 09:42:27 by 雨晨田木
[Gaussian] [已完结]新手求问关于势能面柔性扫描的问题 (2/787) 爱克劳德殿 2011-12-25 2011-12-27 21:54:37 by 爱克劳德殿
[Gaussian] [已完结]三阶力常数 (0/1215) newton3915 2011-12-27 2011-12-27 21:03:21 by newton3915
[Gaussian] [已完结]两吥吩环面呈夹角的优化    ( 1 2 ) (11/1417) slay3 2011-12-23 2011-12-27 21:01:42 by oyljw
[Gaussian] [已完结]如何用GaussView搭建分子间氢键模型 (1/2011) tnfcqsl 2011-12-26 2011-12-27 20:51:08 by zhou2009
[NBO/AIM] 【求助】求教NBO Charge ，电子密度，能量的关系？ (4/2021) sanshi9605 2010-03-25 2011-12-27 20:50:14 by fineren
[Gaussian] [已完结]TZV(2d,2p)基组大小 (2/583) baoyuan6969 2011-12-22 2011-12-27 20:40:14 by baoyuan6969
[ADF/Dal ] [已完结]求助：ADF linux下面计算结构优化出错关机 (3/767) nh13 2011-12-26 2011-12-27 19:57:16 by nh13
[Gaussian] 同一用户下 安装g03 g09 结果还是不行 混乱了 (8/1276) nyzhaoyin 2011-12-26 2011-12-27 18:37:54 by abdoman
[Gaussian] [已完结]td优化结构老是出现这些，一直不收敛·····求教大侠 (5/1549) Illusionist 2011-12-13 2011-12-27 16:29:18 by Illusionist
[Gaussian] [已完结]求问 坛子里下载的g03 E01版本现在可以运行了 但是。。。。 (3/525) nyzhaoyin 2011-12-26 2011-12-27 15:31:53 by aimonkey
[Gaussian] [已完结]这种图怎么做的 (2/578) 幽田双净 2011-12-19 2011-12-27 15:02:37 by sobereva
[Gaussian] [已完结]请教运用g03计算水相中化学反应焓的计算 (1/642) mjli 2011-12-27 2011-12-27 13:25:12 by mjli
[Gaussian] [已完结]求助吉大理化所的Gaussian软件 (5/1181) yanghm800327 2011-12-26 2011-12-27 10:25:08 by yqzhang6518
[Gaussian] [已完结]不知道这个现象正常吗 (1/257) nyzhaoyin 2011-12-27 2011-12-27 09:31:40 by abbott
[Gaussian] [已完结]双原子分子的anharmonic性质 (0/547) newton3915 2011-12-27 2011-12-27 09:27:51 by newton3915
[Gaussian] [已完结]求助关于DOS的问题 (8/1073) Aari123 2011-11-23 2011-12-27 08:25:45 by 伟明
[Gaussian] [已完结]gaussian 09 做好输入文件后总是关联不上，总说找不到文件，请高手指点！    ( 1 2 ) (16/3637) luqin500 2011-12-21 2011-12-27 08:10:37 by zhang7311
[量化新手 ] [已完结]反铁磁耦合中的各种态 (3/880) dreamyeye 2011-12-26 2011-12-27 07:37:16 by yqzhang6518
[量化新手 ] [已完结]菜鸟求助：CH+的自旋多重度为多少？最好解释一下，谢谢！ (0/638) Lau_Yuen 2011-12-26 2011-12-26 20:56:58 by Lau_Yuen
[其他] Cohen，Sanchez 和 Weitao Yang发了一个DFT的review，很不错    ( 1 2 ) (评阅+3) (11/2879) coolrainbow 2011-12-23 2011-12-26 17:26:41 by kexueshi
[量化新手 ] [已完结]求助β(-2ω,ω,ω)和β(-ω,ω,0)中分量βx,βy和βz的求解表达式 (0/394) lixue510 2011-12-26 2011-12-26 16:18:59 by lixue510
[Gaussian] TD-DFT激发态优化不收敛 (4/2305) xiaozufeng 2011-12-25 2011-12-26 12:10:48 by beefly
[Gaussian] [已完结]Condensed to atoms (all electrons): (3/860) wyhzj1987 2011-12-23 2011-12-26 11:38:11 by wyhzj1987
[Gaussian] [已完结]H键计算键能 (0/657) phbgp 2011-12-22 2011-12-26 10:25:29 by phbgp
[Gaussian] [已完结]Gaussian 加电场遇到计算方法的困难 (0/555) liangshash 2011-12-26 2011-12-26 10:15:52 by liangshash
[其他] [已完结]求教：为什么有的原子核有自旋现象，有的没有？ (0/2588) Emmar8139 2011-12-26 2011-12-26 10:11:47 by Emmar8139
[量化新手 ] [已完结]各类近似密度泛函（LDA/GGA....等）的意义或优缺点。 (2/5696) gkf高 2011-12-24 2011-12-26 09:43:37 by yjcmwgk
[Molpro/ ] [已完结]molpro 运行出错，请教高手帮帮忙哈 (0/437) xinandaxue 2011-12-25 2011-12-25 15:52:13 by xinandaxue
[其他] 计算化学 牛书 computational chemistry (0/727) inthemiddle 2011-12-25 2011-12-25 12:46:20 by inthemiddle
[其他] [已完结]BSSE相关计算问题 (0/320) suiyitx 2011-12-21 2011-12-25 09:19:43 by suiyitx
[Molpro/ ] [已完结]CAS可以进行离子基态（D0）的构型优化吗？ (0/297) suosuosky 2011-12-22 2011-12-25 09:17:18 by suosuosky
[量化新手 ] [已完结]氧分子的薛定谔方程表达式以及各项的物理意义？ (0/613) herr77 2011-12-23 2011-12-25 09:16:26 by herr77
[Gaussian] [已完结]一个奇特的问题 求助一下 (2/395) nyzhaoyin 2011-12-24 2011-12-24 23:16:13 by beefly
[Gaussian] [已完结]求助 如何在Gaussian计算中对体系加外电场 (2/565) fengshiquan 2011-12-21 2011-12-24 22:31:30 by yumu0411
[其他] [关贴]组建浙大计算学生圈，免费分享168核计算资源 (1/502) cenwanglai 2011-12-22 2011-12-24 10:13:24 by 小红豆
[其他] 替师兄问一下，现在理论化学博士回国拿教职的难度 (16/2502) agent99 2011-12-22 2011-12-23 20:38:57 by zhenxiong
[Gaussian] [已完结]高斯求助 (5/682) ericlee99 2011-12-23 2011-12-23 15:46:18 by MVP41
[Gaussian] [已完结]Li Na K Zn 金属有机化合物能否用6-31G 基组？ (6/1853) 苏远亭 2011-12-23 2011-12-23 15:02:50 by jiewei
[量化新手 ] [已完结]关于在Linux集群上计算的问题 (2/527) hailiutu116 2011-12-23 2011-12-23 11:31:27 by 风间的记忆
[Gaussian] [已完结]金属卟吩电荷数 和 单电子数 怎么判断 (1/941) slay3 2011-12-22 2011-12-23 09:09:05 by zhou2009
[Gaussian] [关贴]如何创建NaN3的高斯输入文件？？ (4/1029) 学员jDhte6 2011-12-19 2011-12-22 23:05:21 by zwnjust
[量化新手 ] [已完结]chk提取数据 (3/391) ldzh0531 2011-12-21 2011-12-22 22:49:32 by chuanan027
[Gaussian] [已完结]CP校正的必要性？ (8/1966) 亍寞 2011-05-27 2011-12-22 16:33:26 by baoyuan6969
[Gaussian] [已完结][关贴][急求]搜索过渡态时，基组选择对频率影响的问题 (5/1147) 慢三儿 2011-12-12 2011-12-22 15:44:57 by Jasminer
[Gaussian] [已完结]请教关于马库斯理论中的“转移积分”的计算问题~~~~~谢谢！！    ( 1 2 ) (10/2282) erinic 2011-09-01 2011-12-22 15:37:06 by 玉面小飞龙
[Gaussian] [已完结]在离子优化时，出现键的断裂 (6/1151) wangxp-200806 2011-12-20 2011-12-22 12:16:33 by wolfzhong
[Gamess/ ] [已完结]NBO 5.0 on Gamess 2011编译出现的问题…… (6/978) 寒雨人生 2011-12-18 2011-12-22 11:50:10 by 寒雨人生
[Gaussian] [已完结]有关bsse校正 (4/936) hlq3175 2011-12-21 2011-12-22 10:33:54 by lxying
[Gaussian] [已完结]求助gauss view软件 (1/590) Jeremiad 2011-12-19 2011-12-22 00:01:33 by lyc2007
[Gaussian] [已完结]从ccdc那里所要的txt文件怎样转化为高斯计算用的gjf文件 (1/630) sunzhiguo 2011-12-21 2011-12-21 18:55:10 by jiewei
[Gaussian] 询问：gaussview中DFT/CAM-B3LYP基组设定fitting set该如何选? (3/2059) dxyan 2011-12-19 2011-12-21 15:21:26 by lihb734
[Gaussian] [已完结]询问：gaussview中DFT/CAM-B3LYP基组设定问题 (1/1105) dxyan 2011-12-21 2011-12-21 15:19:38 by lihb734
[Gaussian] [已完结]氢键计算 (3/622) phbgp 2011-12-15 2011-12-21 15:12:04 by yzwyxnb
[Gaussian] 需要数理基础的一道普林化学博士口试题 (5/889) xiaojun2010 2011-11-26 2011-12-21 13:29:46 by 白鹿儿
[其他] [已完结]含氟氢键的文章 (0/486) chaowen1314 2011-12-21 2011-12-21 11:53:15 by chaowen1314
[Gaussian] [已完结][关贴]求苯的分子轨道能级（molecular orbital binding energies for benzene） (8/1926) zhouman2012 2011-12-17 2011-12-21 10:01:24 by zhouman2012
[Gaussian] IRC得出来的能量图起点和终点一定是反应物和产物么？ (5/1653) colinmacrean 2011-12-20 2011-12-21 07:27:59 by 书万里
[其他] 12月22日是金太阳头七前两天，也是John Clarke Slater同志诞辰110周年的日子 (7/1385) coolrainbow 2011-12-19 2011-12-21 01:29:44 by zjy0
[Gaussian] [已完结]OH radical frequency(OH基的振动频率) (0/358) Miracle922 2011-12-20 2011-12-20 22:44:07 by Miracle922
[Gaussian] [已完结]找过渡态几个大概有几类方法 (7/1440) ryxiao 2011-12-18 2011-12-20 21:53:25 by ryxiao
[Gaussian] [已完结]在linux系统下 打不开chk文件 (6/2822) beipiao616 2011-12-19 2011-12-20 19:38:23 by iconsdkxq7
[Gaussian] [已完结]氢键 (4/1000) phbgp 2011-11-08 2011-12-20 15:53:59 by phbgp
[其他] chem rev最近发了一大堆理论的文章啊，而且都是很专业的 (评阅+2) (7/1448) coolrainbow 2011-12-18 2011-12-20 11:22:15 by agent99
[Gaussian] 【讨论】大家觉得M052X、M062X怎么样？ (5/2395) 奔鲨 2011-03-19 2011-12-20 11:20:20 by gujing136
[Gaussian] [已完结]请教有机盐类计算问题 (0/363) shishi722 2011-12-20 2011-12-20 10:49:55 by shishi722
[其他] [已完结][font=宋体]请问哪里可以查到Au(100),Pd(100)面的表面自由能[/font] (0/301) caiying.xx 2011-12-20 2011-12-20 10:14:59 by caiying.xx
[量化新手 ] 氢原子的弥散函数 (4/1316) dreamyeye 2011-12-18 2011-12-20 00:43:49 by dreamyeye
[Gaussian] [已完结]最高占据轨道和最低占据轨道的能隙怎么算 (1/2313) 幽田双净 2011-12-19 2011-12-19 23:55:47 by 中科院苦行僧
[Multiwfn] [已完结]请教一个问题，multiwfn 软件是否可以作σ和pi ELF分析 (2/620) gjchang591 2011-12-19 2011-12-19 21:18:06 by gjchang591
[Gaussian] [已完结]gaussian能否进行动力学分析 (0/503) ldzh0531 2011-12-19 2011-12-19 21:10:05 by ldzh0531
[Gaussian] [已完结]求助氢键计算 (3/1499) 李东奇 2011-12-18 2011-12-19 20:38:02 by haiyingli
[Gaussian] [已完结]征人计算反应速率 (0/214) zhangzf01 2011-12-19 2011-12-19 18:59:40 by zhangzf01
[其他] [已完结]求momoFCF的安装步骤和软件，谢谢！ (4/836) redriverUU 2011-12-16 2011-12-19 14:55:48 by redriverUU
[其他] [已完结]Adsorption of NO on Au atoms and dimers supported on MgO(100): DFT studies (0/213) agoniago 2011-12-19 2011-12-19 13:44:37 by agoniago
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