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全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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[热点] 284求调剂 让我上岸吧阿西 2026-04-10 刚刚
[Gaussian] [已完结]热力学单位换算 (2/994) cug_zhang 2012-10-05 2012-10-06 20:30:04 by cug_zhang
[Gaussian] [已完结]各位大侠帮帮忙，请问高斯计算中Alpha MOs 和Beta MOs分别是指的是什么？ (2/5267) meimeihappy 2012-10-05 2012-10-06 14:15:26 by 陈锋870212
[Gaussian] [已完结]怎样查某个学校是否有Gaussian程序的授权 (4/1597) 快乐至上7868 2012-07-14 2012-10-06 08:47:11 by blacksep
[其他] [已完结]有没有可以查分子结构，能级，电离能等信息的数据库或网站 (6/1512) feynman1965 2012-09-19 2012-10-05 20:00:46 by dreamyeye
[Gaussian] [已完结]cis计算激发态频率出错 (2/345) liuzhengjun0427 2011-10-09 2012-10-05 19:35:04 by 139564@chen
[Gaussian] [已完结]一台服务器中建立的几个用户之间互相影响    ( 1 2 3 ) (22/1376) yangwenpeng 2012-09-29 2012-10-05 17:35:46 by 我的小名
[Gaussian] [已完结]求guass 03或guass 09 及gusaaview for linux软件 (1/643) hjh3385 2012-09-21 2012-10-05 12:26:10 by wang-yongtao
[Gaussian] [已完结]高斯2070错误 (2/3776) zhurl123 2012-10-02 2012-10-04 19:26:56 by zhurl123
[Turbomo ] [已完结]win7下如何做orca2.9的单机并行计算 (1/607) lsc84 2012-10-02 2012-10-04 11:15:09 by ghcacj
[量化新手 ] [已完结]Fe4+ 和Mn4+的 d原子排布 (3/1055) brucefeng 2012-10-01 2012-10-02 15:55:13 by lishijunzong
[Gaussian] [已完结]计算二噁英求助 (3/784) Majere 2012-10-01 2012-10-02 10:32:25 by Majere
[Gaussian] [已完结]NBO问题 (0/458) lingznpmg 2012-09-29 2012-10-02 09:22:47 by lingznpmg
[Gaussian] [已完结]算两个DNA碱基之间平行重叠 的电荷耦合 请问怎么选取结构啊 (0/171) plafalines 2012-09-29 2012-10-02 09:22:09 by plafalines
[Gaussian] [已完结]GaussView中静电势的单位 (1/2545) vigaryang 2012-09-23 2012-09-30 22:23:03 by ZJboy
[其他] [已完结]vibrational quantum number 是什么东东？ (1/930) joyce83 2012-09-27 2012-09-29 08:16:02 by hakuna
[其他] [已完结]请问非晶态合金Ni-B的常见实验配比是多少 (0/207) 兔小阳加油 2012-09-29 2012-09-29 07:43:54 by 兔小阳加油
[量化新手 ] [已完结]基态的[CoCl4]2-有几个单电子    ( 1 2 ) (11/1268) kxhanna 2012-09-22 2012-09-29 07:29:26 by kxhanna
[Gaussian] [已完结][CoCl4]2- 用什么方法算 (5/686) kxhanna 2012-09-24 2012-09-29 07:28:01 by kxhanna
[Gaussian] [已完结]Gaussian算NBO怎么读电荷转移，可追加金币 (1/1363) wynli 2012-09-26 2012-09-28 14:59:30 by dukelr
[Gaussian] [已完结]高斯view无法看振动 (1/675) gnli 2012-09-24 2012-09-28 13:58:19 by sch
[Gaussian] [已完结][关贴]高斯软件计算聚合物    ( 1 2 ) (16/5147) damihu2011 2012-07-09 2012-09-28 13:04:31 by damihu2011
[Gaussian] [已完结]量化中的溶剂效应，什么情况加 (3/1462) zhaoyxcas 2012-09-17 2012-09-27 11:13:39 by gongxd325
[其他] [已完结]digimatic image (0/272) B612 2012-09-27 2012-09-27 10:58:33 by B612
[Gaussian] [已完结]生成热与分子的对称性有关系么? (2/271) invincibly 2012-09-24 2012-09-27 09:20:43 by invincibly
[Linux应 ] [已完结]Redhat enterprise 5下的临时文件如何删除？ (2/424) jianqin 2012-09-24 2012-09-27 09:16:32 by jianqin
[ADF/Dal ] [已完结]adf做片段分析的输出文件，关于SFO gross populations，如何查找数据和分析 (1/534) 乐逍遥741 2012-02-16 2012-09-27 09:14:29 by yjr
[Gaussian] [已完结]win 64 gauss03 gaussview (0/367) coyboy1 2012-09-25 2012-09-26 21:09:48 by coyboy1
[Gaussian] [已完结]求助：算BSSE校正，死在l913 请问有什么解决办法？ (0/393) renhe998 2012-09-15 2012-09-26 21:08:03 by renhe998
[Gaussian] [已完结]急求怎么回答审稿人意见 (4/796) 0502114073 2012-09-24 2012-09-26 11:41:45 by pwzhou
[其他] [已完结]Computational and Theoretical Chemistry 是几区的？ (0/1959) jjww0001 2012-09-26 2012-09-26 09:55:33 by jjww0001
[NBO/AIM] [已完结]NBO问题！ (1/557) zm_tbw 2012-09-25 2012-09-26 08:48:58 by wang_dan1990
[Gaussian] [已完结]求配置，用于Gaussian预算7000~8000 (3/523) benzbenz 2012-09-24 2012-09-25 21:16:51 by gengcy
[Gaussian] [已完结]怎么计算拉曼散射强度？ (0/2499) yangwenpeng 2012-09-25 2012-09-25 21:07:12 by yangwenpeng
[Gaussian] [已完结]DFT计算过程中断，如何接着算 (3/1564) xpz0216 2012-09-25 2012-09-25 20:14:43 by xpz0216
[Gaussian] [已完结]高斯总是计算出空文件 (9/894) yangwenpeng 2012-09-23 2012-09-25 20:06:09 by yangwenpeng
[HyperCh ] [已完结]NW Chem 请教 高手 如何在计算 极化率时加入 electric field ！谢谢 (0/493) sunhaitao 2012-09-25 2012-09-25 19:29:01 by sunhaitao
[Gamess/ ] [已完结]急求帮助    ( 1 2 ) (10/912) rhsjxs 2012-08-26 2012-09-25 18:10:46 by wzh上善若水
[其他] [已完结]含氧自由基与氢自由基结合能 (1/1010) shijie_qu 2012-09-23 2012-09-25 14:10:31 by yanrding
[Gaussian] [已完结]使用g09中的CASSCF计算激发态？ (6/2601) suosuosky 2012-03-09 2012-09-25 13:05:29 by xia036936
[Gaussian] [已完结]我优化完是双键，文献里优化是三键    ( 1 2 ) (14/1591) wynli 2012-09-23 2012-09-25 11:44:07 by 飞行鸟
[Gaussian] [已完结]结合能比文献上的大很多 (8/1127) wynli 2012-09-24 2012-09-25 10:13:55 by wynli
[其他] [已完结]求问物质在溶剂中的扩散速率常数怎么计算？ (1/888) elainelau 2012-09-24 2012-09-25 09:35:56 by gengcy
[Gaussian] [已完结]高斯计算的熵是偏高还是偏低？ (8/1702) ifree 2012-08-23 2012-09-25 00:20:12 by djj791654463
[Gaussian] [已完结][关贴]分子间（内）电子迁移的相关问题 (1/334) sunzzlj 2012-09-19 2012-09-24 21:02:18 by sunzzlj
[Gaussian] [已完结]用B3LYP和UB3LYP计算垂直激发能的结果很不一样。哪种算法合理呢？    ( 1 2 ) (15/1994) huangshp 2012-09-20 2012-09-24 20:31:59 by beefly
[Gaussian] [已完结][关贴]关于结构优化和分子能量的计算 (3/843) Nocturne 2012-09-11 2012-09-24 15:58:12 by Nocturne
[Gaussian] [已完结]氨基酸和混合溶剂形成的氢键问题 (7/1711) 落枫4161296 2012-09-20 2012-09-24 15:39:45 by vigaryang
[其他] [已完结]磺酰氯与N-叔丁基羰基乙二胺反应条件？ (3/422) tanwanbaobao 2012-09-22 2012-09-24 13:55:54 by zongyiyang
[Gaussian] [已完结]求文献 (0/213) liping888 2012-09-24 2012-09-24 10:32:27 by liping888
[Gaussian] [已完结][关贴]gaussview里的homo和lumo轨道不能查看的问题    ( 1 2 3 4 ) (38/9002) qyyos 2012-05-03 2012-09-24 05:48:00 by qyyos
[Gaussian] [已完结][关贴]Gaussian 计算错误 (4/1689) lucky560 2012-09-23 2012-09-24 00:16:28 by chembetsey
[Gaussian] [已完结]IRC曲线 (1/902) ivylxjlove 2012-09-23 2012-09-23 21:03:46 by G03W
[量化新手 ] [已完结]求助 (0/212) 佳佳8905 2012-09-15 2012-09-23 20:41:11 by 佳佳8905
[Gaussian] [已完结]link1703 (2/407) a小兔儿a 2012-09-21 2012-09-23 19:40:33 by 左手疗伤
[ADF/Dal ] [已完结]求助ADF中ROSMO-RS模块计算气化焓问题 (0/353) 一明法师 2012-09-21 2012-09-23 19:36:11 by 一明法师
[量化图形 ] [已完结]molekel 4.3. 如何计算二面角 (0/787) 流水似箭 2012-09-23 2012-09-23 19:35:21 by 流水似箭
[Gamess/ ] [已完结]Gamess提交作业的命令 (2/1021) slay3 2012-02-26 2012-09-23 19:17:43 by rhsjxs
[量化图形 ] [已完结]利用HyperChem画肽链3D图 (1/2491) smyoung 2012-09-22 2012-09-23 16:53:37 by Tany828
[Gaussian] [已完结]高斯09中的L502出错的问题 (5/2438) 源丽 2012-03-26 2012-09-22 16:49:22 by 小笑笑
[Gaussian] [已完结]irc验证 (5/871) 至秦helen 2012-06-15 2012-09-22 14:13:42 by hlq3175
[Gaussian] [已完结]溶剂化效应输入 (6/2347) 雨萍 2012-04-06 2012-09-22 12:41:40 by wenxianliu
[Molpro/ ] [已完结][关贴]molcas怎么安装 (1/1631) nxh2007 2012-04-18 2012-09-21 20:17:45 by dongwen176
[Molpro/ ] [已完结]求助，molcas计算seward出错。 (1/448) wenjun_ustc 2012-05-09 2012-09-21 20:12:00 by dongwen176
[Gaussian] [已完结]高斯优化过渡态，有两个虚频，一个想要，想把另一个消掉-----请高手指点    ( 1 2 ) (VIP≥255)(10/213) 轩辕重出江湖 2012-09-19 2012-09-21 18:08:51 by oyljw
[NBO/AIM] [已完结]用AIM做范德华相互作用的ρ和▽2ρ有标准吗？ (5/1222) vikkihe 2012-09-20 2012-09-21 16:50:42 by zpppanda111
[Gaussian] [已完结]gaussview保存文件的时候出现问题，请问应该怎么解决 (1/3428) 萱月琪琪 2012-09-13 2012-09-21 16:46:06 by gujing136
[Gaussian] [已完结][关贴]做scan时怎么保持两个原子间键长不变 (7/1514) 银色蒲公英 2012-09-20 2012-09-21 13:57:46 by chuanan027
[Gaussian] [已完结][求助]：高斯中的CIS是否能够优化开壳层的激发态结构，例如双重态，四重态的激发态 (8/2506) yangxue6699 2011-05-03 2012-09-21 10:13:06 by wangf44
[Gaussian] [已完结]关于使用origin画红外光谱的问题 (1/791) cug_zhang 2012-09-19 2012-09-21 00:02:39 by 轩辕重出江湖
[Gaussian] [已完结]高斯出错 (9/745) xxjiang 2012-09-08 2012-09-20 18:40:55 by gujing136
[Gaussian] [已完结]TD-DFT的问题 (2/479) 312080310 2012-09-19 2012-09-20 18:39:41 by gujing136
[Gaussian] [已完结]SDD combination with a triple-zeta 基组设定 (1/924) daniell251 2012-09-20 2012-09-20 10:27:23 by lihb734
[Gaussian] [已完结]CCSD（T）与QCISD（T）的比较 (3/2051) 紫电 2012-09-19 2012-09-20 00:14:09 by beefly
[Gaussian] [已完结]请教一个问题Population analysis using the CI density. (1/769) 312080310 2012-09-19 2012-09-19 22:31:25 by abdoman
[Gaussian] [已完结]G09 固定坐标优化 出错 (6/1186) qishiyy 2012-09-15 2012-09-19 21:48:17 by yanrding
[Gamess/ ] [已完结][关贴]GAMESS的频率计算中断后如何继续算？ (1/556) jianqin 2012-09-19 2012-09-19 20:09:35 by 肖潇
[Gaussian] [已完结][关贴]第二电离能是不是等于-HOMO-2的本征值？    ( 1 2 ) (14/1737) 312080310 2012-09-09 2012-09-19 19:46:35 by beefly
[Gaussian] [已完结]求助垂直电离能的计算 (5/1670) ljxzhq88 2012-09-19 2012-09-19 19:00:51 by ljxzhq88
[Gaussian] [已完结][关贴]能用高斯TD-DFT计算一个开壳离子的紫外可见光谱吗？ (8/1484) sangym 2012-09-17 2012-09-19 14:04:39 by yjcmwgk
[HyperCh ] [已完结]NWChem计算生成的.top文件和 .rst文件各行各列的含义 (5/1596) wangcui2011 2012-09-17 2012-09-19 11:11:40 by wangcui2011
[Gaussian] [已完结]计算出错求帮忙 (6/1440) chaowen1314 2012-09-17 2012-09-19 09:17:14 by ZZU2011
[Gaussian] [已完结]Bi用什么赝势基组好？ (2/514) lei234 2012-09-18 2012-09-19 08:37:23 by lei234
[Gaussian] [已完结]Bi2O3 团簇模拟 (4/439) lei234 2012-09-17 2012-09-19 08:36:24 by lei234
[NBO/AIM] [已完结]求指教 用GENNBO5.0 算mayer键级，所得矩阵有些值是负的是什么意思 (2/1059) jinquwl 2012-09-17 2012-09-18 19:53:11 by luolun2008
[Gaussian] [已完结]高斯计算cluster自选多重度问题 (6/1845) yanglina062 2012-09-17 2012-09-18 19:38:28 by luolun2008
[Gaussian] [已完结]溶剂化构型优化问题 (5/2037) vigaryang 2012-08-30 2012-09-18 17:05:23 by hlq3175
[Gaussian] [已完结]构型优化    ( 1 2 ) (12/1089) B612 2012-09-11 2012-09-18 16:10:29 by gujing136
[Gaussian] [已完结]gs09运算出错 (1/1052) 佳佳8905 2012-09-15 2012-09-18 16:07:07 by gujing136
[Gaussian] [已完结]大家看看我这个结构，有什么问题 (2/656) ytzhjx 2012-09-16 2012-09-18 16:03:48 by gujing136
[Gaussian] [已完结]关于计算完后，化合物的总能量和偶极距怎么看？ (6/738) 78494428 2012-09-14 2012-09-18 16:02:43 by gujing136
[Gaussian] [已完结]怎样用gaussian03计算Electronic circular dichroism? (1/292) lipengfei0 2012-09-13 2012-09-18 14:12:01 by yanrding
[Gaussian] [已完结]Gaussian 03 win 7 下无响应 (1/519) wrilberlee 2012-09-17 2012-09-18 08:45:58 by yjcmwgk
[Gaussian] [已完结][关贴]gaussian是否可以模拟碳正离子重拍反应？ (1/363) lxhlxh052c 2012-09-13 2012-09-17 20:10:35 by chesterliu
[其他] [已完结][关贴]分子结构中形成共价键的两个小问题 (6/1619) bigfeather29 2012-09-14 2012-09-17 14:03:05 by superrice
[量化新手 ] [已完结]有没有可以把30~40万千米波长的电磁波，转变为磁信号或者别的信号的材料？ (0/215) lbspine 2012-09-17 2012-09-17 10:30:17 by lbspine
[Gaussian] [已完结]高斯计算出错 加入stable=opt (2/1347) 杨寻 2012-09-17 2012-09-17 07:58:49 by 杨寻
[Gaussian] [已完结]gaussian view 打不开这种文件怎么办？？ (9/3583) xihuanhuan 2012-09-04 2012-09-16 11:17:36 by 洪水晴天
[Turbomo ] [已完结]turbomole 计算中的问题 优化激发态 (0/527) liu261591984 2012-09-15 2012-09-16 11:16:30 by liu261591984
[Gaussian] [已完结]求计算资源 (0/214) killer287612 2012-09-15 2012-09-16 11:16:09 by killer287612
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