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[热点] 郑州大学申博 stars~ 2026-10-23 刚刚
[其他] 水分子内部结构    ( 1 2 3 ) (23/3231) quantumor 2014-01-15 2014-01-17 10:06:36 by zhlx32
[Gaussian] 【求助完毕】定义SCAN坐标 (金币≥50)(3/85) gongxd325 2011-01-07 2014-01-15 11:45:16 by 29050801
[Gaussian] 【求助】在gaussian中分子沿Z轴移动,如何设定 (6/1187) shashou2 2010-10-15 2014-01-15 03:55:33 by yongleli
[Gaussian] 做IRC路径,这种错误提示什么意思? (10/2073) hongsemenghuan 2014-01-10 2014-01-13 16:52:04 by fatpig8832
[Gaussian] 计算的HOMO和LUMO图与文献不同 (15/2963) yaochuang 2014-01-06 2014-01-12 10:48:16 by blueybz
[Gaussian] 纯理论计算投稿的问题 (评阅+20) (21/6561) 慢三儿 2012-02-29 2014-01-10 13:41:20 by 00乐此不疲00
[Gaussian] gaussian09 keyword and manual (2/1263) fsh3175 2014-01-03 2014-01-05 17:20:50 by qchem
[个人文集] 《序》----《zhou2009文集》    ( 1 2 3 ) (评阅+25) (QC强帖+1)(24/6559) zhou2009 2011-11-06 2014-01-04 17:52:16 by yijieshumin
[其他] 【求助】求 计算PED的 VEDA 软件 (1/826) 小虫迷 2010-10-18 2014-01-03 13:37:23 by 小小刘亚男
[其他] 【求助】氢原子波函数什么时候用指数函数,什么时候用三角函数? (7/6011) fangyongxinxi 2011-03-13 2014-01-03 12:41:24 by 卡开发发
[Gaussian] 在用GaussSum-1.0.5画图出来不了光谱UVvis图 (2/578) 吴强hunter 2013-12-31 2014-01-02 22:13:03 by czyzsu
[Gaussian] “纯泛函+U”和“杂化泛函”的效果是类似的么 (2/1463) 绍敏郡主 2014-01-01 2014-01-01 15:54:00 by sjmr1221
[Gaussian] 这种计算模拟的吸收光谱可以认为与实验的对上了么 (15/1658) 绍敏郡主 2013-11-23 2013-12-31 23:44:11 by 绍敏郡主
[Gaussian] 【转载】Exploring Chemistry with Electronic Structure Methods 将出第三版    ( 1 2 ) (评阅+3) (14/3905) lihb734 2010-12-09 2013-12-30 18:49:00 by qdykswang
[Gaussian] 请问关于gaussian计算时内存的占用 (0/786) 绍敏郡主 2013-12-28 2013-12-29 08:50:03 by 绍敏郡主
[Gaussian] 为神马这opt曲线跳跃了一下?    ( 1 2 ) (11/1421) killer287612 2013-12-24 2013-12-27 19:39:23 by 四毛@
[Gaussian] 个人名义购买Gaussian (3/1002) piaoma 2013-12-26 2013-12-27 00:28:01 by jackymiao
[其他] 选择性焦虑症----老汉专职渔樵耕读,兼职指路向导 (3/1491) yalefield 2012-12-12 2013-12-26 15:34:27 by guohezu28
[Gaussian] 【求助】linux下安装高斯03 运行时出现的错误 已经解决 (8/2323) x7511413 2010-12-04 2013-12-26 10:53:29 by xwnail2003
[Gaussian] 如何从Gview中看能量趋势? (3/1210) hongsemenghuan 2013-12-25 2013-12-26 10:25:15 by xjyuefan
[其他] 关于量化的软件,关注的体系和可视化结果的咨询 (4/823) panzky 2013-12-25 2013-12-26 10:18:04 by beefly
[量化新手 ] 【求助】分子的非谐性常数怎么算 (5/2090) 九仙居士 2010-08-19 2013-12-25 13:00:05 by 孙1986
[Gaussian] 【求助】混合基组:NtrErr Called FileI0 (6/1252) ytwen 2010-12-30 2013-12-25 11:38:31 by caoyangli7
[其他] 关于polyrate软件的下载 (2/805) huilaoshu999 2013-01-15 2013-12-25 08:45:33 by wblwenku153
[其他] 问个计算E1或者SN1反应路径的基本问题... (2/1056) solarain2008 2013-12-20 2013-12-23 10:51:43 by solarain2008
[Gaussian] 请问加了scf=vshift会影响能量的准确度吗 (3/970) 绍敏郡主 2013-12-20 2013-12-22 00:58:13 by 卡开发发
[Gaussian] f轨道半充满的比如Gd3+,可以把f电子放到核里面算吗 (10/1568) 绍敏郡主 2013-12-17 2013-12-21 23:38:16 by 绍敏郡主
[Gaussian] 想知道分子电离的时候电子从哪个轨道上失去,是这样算吗 (8/1932) 绍敏郡主 2013-12-18 2013-12-21 23:27:19 by wangf44
[Gaussian] 有没有附件图片里那本书的翻译版? (0/393) traoxin 2013-12-21 2013-12-21 22:06:55 by traoxin
[Gaussian] [关贴]请问含稀土元素的分子优化的问题 (1/346) 绍敏郡主 2013-12-14 2013-12-21 12:40:55 by marson
[Gaussian] 弱弱问一下,HOMO,LUMO体现的是谁的特性? (13/2940) hongsemenghuan 2013-12-18 2013-12-20 10:02:41 by hongsemenghuan
[Gaussian] 找过渡态时为什么命令语句中有“geometry=connectivity,或nosystem”就不能执行任务? (4/958) hongsemenghuan 2013-12-19 2013-12-20 08:17:46 by hongsemenghuan
[Gaussian] 这句话怎么翻译啊,看得头大 (2/465) 绍敏郡主 2013-12-19 2013-12-20 00:12:38 by beefly
[文章故事] 无法直视的文章 (9/2244) coolrainbow 2013-12-17 2013-12-18 18:18:06 by hanxuehit
[其他] 机器配置的选择,谢谢各位大神    ( 1 2 3 ) (21/3240) yjcmwgk 2013-12-09 2013-12-16 11:07:30 by shengxiang
[Gaussian] 【求助】好迷惑啊!!!有关S0、S1的TDDFT和CIS计算 (6/3731) suosuosky 2010-11-25 2013-12-13 17:27:20 by 四毛@
[Multiwfn] 请问windows下Multiwfn默认的使用内存是多大? (2/691) 绍敏郡主 2013-12-11 2013-12-11 14:12:47 by 绍敏郡主
[Molpro/ ] 【求助】CASSCF优化出错求助 (3/1228) major016 2010-10-15 2013-12-10 22:55:34 by luqing6879
[Gaussian] 请问 (0/201) 绍敏郡主 2013-12-10 2013-12-10 11:25:19 by 绍敏郡主
[量化新手 ] 发射与荧光光谱 (5/857) 525482838 2013-11-20 2013-12-10 11:15:00 by ZJboy
[Gaussian] 请问加了弥散函数会很花时间吗 (5/1945) 绍敏郡主 2013-12-09 2013-12-09 07:06:44 by userhung
[Gaussian] 算bsse的时候能不能只算其中一个片段? (1/497) 绍敏郡主 2013-12-08 2013-12-08 14:45:25 by virtualzx
[其他] 用MS模拟的ELF图数据文件后缀elf如何读出 (0/1173) rbzhao 2013-12-08 2013-12-08 13:26:29 by rbzhao
[Gaussian] [求助]有关自订泛函中HF的成份 (2/966) drcheung 2013-12-07 2013-12-07 23:28:45 by drcheung
[量化图形 ] gaussview保存gjf出错 (5/1988) kesh_song 2013-12-04 2013-12-07 15:40:30 by changhui1986
[Gaussian] 【求助】关于Gaussian计算中的能量问题    ( 1 2 ) (14/4327) angelxsw 2010-12-21 2013-12-06 14:03:06 by 不万能的兔兔
[Gamess/ ] 【原创】How to use Macmolplt build input file (3/627) galaxyqtm 2011-01-28 2013-12-06 08:17:16 by ysbglucky
[Semi-em ] 【求助】在chemBio3D中使用MOPAC计算时,点击minimize(**/**)后毫无反应是什么原因� (8/2165) cuphunter 2010-11-30 2013-12-06 06:29:15 by 嚣张的小刀
[Gaussian] 【讨论】用gaussian进行SCS-mp2计算    ( 1 2 ) (12/2475) piaoma 2010-03-21 2013-12-05 17:54:08 by Dsnow1016
[量化新手 ] 关于轨道贡献? (3/873) 525482838 2013-12-03 2013-12-04 00:37:22 by beefly
[Gaussian] 【求助】如何从polar=optrot计算中读取旋光度啊 (7/1705) njuctchem 2010-04-20 2013-12-03 20:36:21 by libugou
[Gaussian] 求N,O元素的单点能 (1/339) yanglingle 2013-12-03 2013-12-03 14:34:24 by marson
[其他] 发现一本书A New-Generation Density Functional (7/1040) mscic 2013-12-01 2013-12-02 19:51:02 by yongma2008
[Gaussian] [关贴]大家计算配合物的时候都会出现什么怪现象?都来说一说,顺便求牛人解答。 (0/377) 张100730227 2013-11-29 2013-12-02 09:38:03 by 张100730227
[量化新手 ] 优化 (0/252) 525482838 2013-11-29 2013-12-02 09:36:42 by 525482838
[其他] 恭喜小卒 (3/623) yongleli 2013-11-27 2013-11-30 01:47:58 by yongleli
[其他] 如何判断基团吸电子能力强弱,什么软件什么方法可以进行判定 (11/5280) yingtu 2013-11-28 2013-11-28 21:00:00 by marson
[Gaussian] 电子结合能和形变能具体怎么算 (0/2020) zhulty 2013-11-25 2013-11-28 18:17:07 by zhulty
[ChemOff ] VASP优化后,chem3D观看构型断键啦 (0/1496) 刘小伟110 2013-11-26 2013-11-28 18:15:55 by 刘小伟110
[Gaussian] 红外预测参数INT (0/214) zhulty 2013-11-27 2013-11-28 18:13:37 by zhulty
[其他] 中科院在国际上首次“拍到”氢键“照片”    ( 1 2 3 ) (27/3158) 超级赛亚人1 2013-11-27 2013-11-28 16:59:05 by 苦丁茶880916
[Gaussian] DNA片段无法用gaussian计算? (3/769) adamm 2013-11-15 2013-11-28 16:21:06 by adamm
[Gaussian] 两个He+(氦正离子)之间能成键吗 (6/1881) 绍敏郡主 2013-11-27 2013-11-28 15:58:25 by 清新俊逸
[其他] 乙烷碳正离子(CH3CH2+)和丙烷碳正离子(CH3CH2CH2+)谁比较稳定呢? (2/3165) blackesmile 2013-11-27 2013-11-28 08:55:10 by 何飘同学
[Gaussian] 【求助】急需!! Gaussian输出文件读取 (1/489) 314202528 2010-10-12 2013-11-28 06:40:06 by yanglingle
[Gaussian] 求助,谁能帮着算一下O2 2+的键长、键能、分子轨道能级图啊?    ( 1 2 ) (19/3133) ghostcpy 2013-11-23 2013-11-27 23:39:32 by 绍敏郡主
[Gaussian] G09W的溶剂模型一旦设置,就无法运算了(link died!) (4/1226) jackymiao 2013-11-24 2013-11-27 21:20:23 by jackymiao
[Gaussian] gausssian 可以对高分子聚合物的构型进行优化么? (7/1583) wofjg2008 2013-11-25 2013-11-26 12:29:14 by F-22猛禽
[Gaussian] gaussian对红外峰的归属 (3/1091) zhulty 2013-11-25 2013-11-26 09:08:36 by zhulty
[Linux应 ] 话说 有木有在安卓上使用的ssh软件?    ( 1 2 ) (16/2197) yjcmwgk 2013-11-14 2013-11-24 21:26:00 by shengxiang
[Gaussian] 请问分子轨道能级图是用origin画吗 (9/3158) 绍敏郡主 2013-10-26 2013-11-24 20:05:35 by 绍敏郡主
[Gaussian] 请教一个老问题:结构优化时的对称性问题 (17/3018) 绍敏郡主 2013-11-21 2013-11-24 01:17:49 by 绍敏郡主
[Gaussian] 大家说说,在Gaussian09你们都喜欢用什么方法/基组    ( 1 2 ) (54/4061) 余东海 2013-11-19 2013-11-23 10:27:30 by changhui1986
[ChemOff ] 【求助】散金币,求高手教画图!!!!急~    ( 1 2 ) (51/5177) 253886760 2011-03-29 2013-11-22 22:10:11 by hanhan1020
[ChemOff ] 谁说ChemDraw只能画分子?我可以用ChemDraw画大飞机~    ( 1 2 3 ) (评阅+2) (28/6128) yjcmwgk 2012-05-07 2013-11-22 17:55:56 by loveloveu
[Gaussian] 250个非氢原子(C、N、O、S、P、Cl),结构优化(含水溶剂化),需耗时多长时间? (3/827) sydtyx 2013-11-21 2013-11-22 09:00:01 by marson
[Gaussian] 过渡态计算 (2/604) zhufayan 2013-11-21 2013-11-22 08:52:01 by zhufayan
[Gaussian] 低温0K时的计算命令输入 (2/509) marson 2013-11-20 2013-11-21 09:18:32 by marson
[Gaussian] Pd/C催化剂中Pd和C是怎么结合在一起的 (2/797) yy9690 2013-11-20 2013-11-20 18:26:02 by EXO-chemical
[Gaussian] 【求助】比较激发态和基态的能量和几何构型时 (15/3208) tiechong 2011-01-26 2013-11-20 14:41:06 by changhui1986
[量化图形 ] 【求助】用Molekel作分子轨道图 (8/3159) lsc84 2010-08-02 2013-11-20 10:22:18 by kcy87123777
[Gaussian] 优化C60时出错,不知道什么原因? (7/1252) 戴世杰 2013-11-15 2013-11-19 14:40:46 by marson
[Gaussian] 请教在国外读书买的gaussian,回国的版权问题。 (7/1702) xiaomahao 2013-11-18 2013-11-19 09:08:05 by xiaomahao
[Gaussian] 【求助】优化卟啉的Cu或Fe配合物总是收敛失败    ( 1 2 3 ) (23/3609) proton00 2011-02-17 2013-11-18 19:46:29 by wwjm0571
[Gaussian] 团簇的稳定性到底是用结合能,二阶稳定化能还是吉布斯自由能来衡量 (8/2377) alix 2012-05-10 2013-11-18 18:44:11 by 奈落之夜
[Gaussian] 【求助】分辨激发态和基态    ( 1 2 ) (10/2664) tiechong 2010-08-19 2013-11-17 05:06:44 by qdykswang
[Gaussian] 【求助】怎样固定某个分子(不优化)优化其它分子 ? (8/1350) oyljw 2010-10-25 2013-11-16 16:40:33 by 29050801
[Gaussian] 请问关于开壳层的计算 (3/1006) 绍敏郡主 2013-11-14 2013-11-16 13:26:29 by 绍敏郡主
[Molpro/ ] state-averaged casscf和单个态的casscf结果差别太大 (2/661) kerro 2013-11-14 2013-11-16 07:49:43 by luqing6879
[Molpro/ ] 关于CASSCF和CASPT2计算时间 (6/3262) kerro 2013-11-13 2013-11-16 00:03:09 by virtualzx
[Gaussian] 这个寻找过渡态的输入文件无法运行? (0/309) 戴世杰 2013-11-15 2013-11-15 19:12:37 by 戴世杰
[Gaussian] 高斯ONIOM优化不收敛,用Opt=gdiis总是l103.exe 错误,求指点 (4/2904) ykwuya 2013-10-16 2013-11-15 14:30:18 by marson
[Gaussian] 【求助】铁磁、反铁磁? (9/2053) 贾贾 2010-06-26 2013-11-14 17:01:10 by 菊花吹雪
[Gaussian] 【转载】开壳层和闭壳层 (4/3886) gujing136 2011-12-09 2013-11-14 11:52:09 by qdykswang
[其他] 以后呢,再有人问,学量化之后,能干什么工作。那,你就回答:    ( 1 2 3 ) (评阅+5) (22/3991) yalefield 2011-06-08 2013-11-12 14:38:19 by blackesmile
[Gaussian] 请问自旋密度作图问题 (2/1155) 绍敏郡主 2013-11-11 2013-11-11 20:14:47 by readytogo
[量化图形 ] 关于GV显示HOMO/LUMO的疑问 (8/2956) 唯以不永伤 2013-11-10 2013-11-11 20:06:21 by 唯以不永伤
[ADF/Dal ] Dalton2013发布 (1/1193) wuy069 2013-11-11 2013-11-11 16:51:58 by qchem
[Gaussian] 【求助】溶剂化计算时EPSInf数据(动态介电常数)? (3/2346) dgcrcat 2011-03-09 2013-11-11 14:02:41 by 何飘同学
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