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[热点] 体制内长辈说体制内绝大部分一辈子在底层,如同你们一样大部分普通教师忙且收入低 瞬息宇宙 2026-02-24 刚刚
[Gaussian] [已完结]审稿人说B3LYP下6-311++G**会比6-31++G**的BSSE小,算出来不是,怎么例证?    ( 1 2 ) (10/2202) 夏天的娃 2014-12-16 2014-12-18 14:19:15 by chrinide
[Gaussian] 【求助】请问虚原子和空原子的区别 (5/2745) ter20 2010-06-28 2014-12-18 12:26:57 by 海边的风
[Gaussian] [已完结]如何用 高斯计算已知道过渡态构型的反应活化能(反应过程) (9/3368) sharksno1 2014-12-10 2014-12-18 11:51:15 by CKX
[Gaussian] [已完结](急需帮助)高斯计算了半个月出现错误,2070 (7/1990) 1015510674 2014-12-15 2014-12-17 13:21:21 by qchem
[Gaussian] [已完结]求高斯03版下载源 (0/812) xieyi716 2014-12-17 2014-12-17 09:04:24 by xieyi716
[NBO/AIM] [已完结]beefly,你在画NBO轨道中最后一段话cube编辑为2维数据 (8/829) xwnail2003 2014-12-12 2014-12-16 22:08:15 by xwnail2003
[量化图形 ] [已完结]能带计算时高对称点的选择 (6/2348) jiyananjida 2013-03-07 2014-12-16 18:10:56 by xiao72379
[Gaussian] [关贴]优化最低单重激发态的问题。求指点,谢谢 (1/972) 小范范1989 2014-12-16 2014-12-16 16:19:41 by 小范范1989
[量化新手 ] [已完结]高斯频率优化结果中能量的区别 (5/2356) shenl891 2014-11-17 2014-12-16 14:42:44 by 萨斡野
[量化图形 ] [已完结]求spartan10的激活码,或者能用版本 (0/851) ryxiao 2014-12-16 2014-12-16 13:40:56 by ryxiao
[Gaussian] [已完结]跪求!哪位高手能帮帮我用高斯软件计算 (1/604) 410182245 2014-12-16 2014-12-16 13:15:53 by qchem
[Gaussian] [已完结]求助 g09.A01.Linux.EM64T.tar.bz2安装 (6/1039) hyh1982 2014-11-19 2014-12-16 11:33:08 by hakuna
[Gaussian] [已完结]环糊精包合物中怎么手动设置XYZ轴 (1/347) 可米kemi 2012-05-02 2014-12-16 08:14:44 by 29050801
[Gaussian] [已完结]关于高斯的一个基本常识,急用,非常感谢 (5/1164) chw5842036 2014-12-14 2014-12-16 05:50:26 by qchem
[其他] [已完结]大神们啊 如何做配合物过渡态的计算 (3/449) 彼岸百合花开 2014-12-13 2014-12-16 00:08:50 by 彼岸百合花开
[Gaussian] 关于吸收截面的一点自己的理解。 (0/6762) 小范范1989 2014-12-15 2014-12-15 17:20:25 by 小范范1989
[Gaussian] [已完结][关贴]如何区分合金bimetal里的ensemble effect和electron effect?? (1/546) qyyos 2014-12-14 2014-12-15 16:36:58 by qyyos
[Gaussian] [已完结]频率计算出现错误 (4/1148) shenl891 2014-12-14 2014-12-15 16:19:57 by guoyong2002
[Gaussian] [已完结]gauss软件优化时两个分子间的相对取相怎么固定    ( 1 2 ) (14/2137) 秋之愚 2014-12-12 2014-12-15 15:50:32 by zhou2009
[Gaussian] [已完结]求助一篇有理论计算模拟蓝磷光发射光谱的文献 (1/237) tangjia16888 2014-12-15 2014-12-15 14:35:48 by tangjia16888
[其他] [已完结]团簇(Gaussian)国基标书求助! (0/291) LuPeng5366 2014-12-15 2014-12-15 14:07:07 by LuPeng5366
[量化图形 ] [已完结]求UiO-66 (MOF)结构文件 (1/2405) 时光匆匆 2014-11-06 2014-12-15 13:35:20 by gigi333
[Gaussian] [已完结]含有自由基的体系可选用哪些方法? (3/418) lei234 2014-12-12 2014-12-13 19:17:08 by jiayoulpy
[Gaussian] [已完结]请教一下文献中这种图是怎么得到的 (0/348) hunter_chen 2014-12-13 2014-12-13 14:25:55 by hunter_chen
[Gaussian] [已完结][关贴]第一次使用高斯软件,安装后拖进题后一直显示系统找不到指定文献 (1/498) dong5391 2014-12-12 2014-12-13 11:13:08 by qchem
[Gaussian] [已完结]求助无溶剂条件下如何计算能量? (0/326) 幸福男人 2014-12-13 2014-12-13 09:03:41 by 幸福男人
[Gaussian] [已完结]fchk找特定轨道电子云图 (0/534) lei234 2014-12-13 2014-12-13 08:24:06 by lei234
[Gaussian] [已完结]ub3lyp和 rob3lyp的区别    ( 1 2 ) (17/2828) lei234 2012-12-18 2014-12-13 05:19:43 by lei234
[Gaussian] [已完结]这个图为啥我的电脑打不开呢,各位大神帮帮忙呀 (1/447) chw5842036 2014-12-11 2014-12-12 22:04:41 by fubest
[Gaussian] [已完结]激发条结构优化输入文件编写有偿求助,呵呵 (4/718) chm_liyx 2014-12-11 2014-12-12 21:47:08 by chm_liyx
[Gaussian] [已完结][关贴]自由基物质的自旋污染问题 (0/345) hongsemenghuan 2014-12-12 2014-12-12 17:11:22 by hongsemenghuan
[其他] [已完结]关于Kramers' doublet是什么,请通俗点解释,不要量子化学,看不懂。 (0/2072) hemingrui 2014-12-12 2014-12-12 17:06:54 by hemingrui
[Gaussian] [已完结]计算IRC出现问题: This type of calculation cannot be archived    ( 1 2 ) (18/5288) xiemin8761 2012-10-29 2014-12-12 12:51:52 by 计算化学新人
[Gaussian] [已完结]高斯view图像捕捉后,捕捉的图像放哪了呀 ,急用 (4/591) chw5842036 2014-12-10 2014-12-12 10:46:50 by hairan
[Gaussian] [已完结]gaussian计算中出现错误,该怎么办?    ( 1 2 ) (13/2209) qshwyz 2013-09-27 2014-12-12 08:00:23 by zjh760529
[Gaussian] [已完结][关贴]gaussian包含非简谐项红外谱计算太慢    ( 1 2 ) (11/1702) w777964 2014-12-11 2014-12-12 07:14:14 by 516518
[量化新手 ] [已完结][关贴]gaussview (0/341) qu279818322 2014-12-11 2014-12-11 16:38:50 by qu279818322
[ChemOff ] [已完结]求大神指点:如何用chem3D中的MOPAC来优化离子结构 (0/1888) xueni1990 2014-12-11 2014-12-11 13:45:09 by xueni1990
[Gaussian] 高斯高手:计算拉曼光谱的疑问? (7/2783) x628 2014-12-07 2014-12-11 12:56:06 by cindylove
[其他] 2015年1月 北京大学 VASP培训通知 (6/3395) bevander 2014-12-08 2014-12-11 09:56:21 by bevander
[Gaussian] [已完结]高斯混合基组输入 (2/1750) xian123321 2014-12-08 2014-12-10 18:27:57 by xieruobing
[量化新手 ] [已完结]关于自旋污染中的<S^2>值 (3/807) hp713747 2014-12-08 2014-12-10 16:12:44 by hp713747
[Gaussian] 请问大家有做晶体算量化计算只算基态的吗? (2/622) lucifacarbon 2014-12-09 2014-12-10 15:35:03 by 卡开发发
[Turbomo ] [已完结][关贴]vnc打开服务器中的图形界面TmoleX,关不上了,但服务器里的却已经关上了。 (0/636) 孟广昊 2014-12-10 2014-12-10 13:27:23 by 孟广昊
[ADF/Dal ] [已完结]ADF中是不是只有.adf是可视化的?? (2/911) qingeraaa 2013-06-26 2014-12-10 12:00:14 by ynqian90
[Turbomo ] [已完结]orca并行时出错,已经安装openmpi1.6.5 (5/2964) yaochuang 2014-03-09 2014-12-10 11:11:25 by ZDBWHZ
[Gaussian] 【求助】NMR时Restarting incremental Fock formation (2/828) tiechong 2010-06-23 2014-12-10 07:27:18 by xian123321
[ADF/Dal ] [已完结]ADF能量分解 (1/845) 768805354 2013-12-11 2014-12-10 06:39:55 by lxk875934997
[Gaussian] [已完结]咋样判断轨道类型 (0/343) 曹贝Caobei 2014-12-09 2014-12-09 21:00:47 by 曹贝Caobei
[Turbomo ] [已完结]orca并行问题 (7/3299) kent1022 2013-07-22 2014-12-09 18:36:57 by chrinide
[Gaussian] [已完结]HOMO LUMO轨道 (0/404) 小屁的小屁孩 2014-12-09 2014-12-09 15:46:13 by 小屁的小屁孩
[Gaussian] [已完结]怎么看HOMO LUMO (5/5176) cczjkd 2013-12-27 2014-12-09 13:04:34 by 小屁的小屁孩
[Gaussian] [已完结]Gaussview原子标号显示不全 (8/2878) cindyzxx 2011-09-13 2014-12-09 12:53:46 by zhuzunwei
[NBO/AIM] [专家] 测试几种常用化学键分析方法的普适性 (8/4320) beefly 2012-03-14 2014-12-09 12:43:37 by baomamotuo
[量化新手 ] [已完结]Nbo分析 (3/788) L550347797 2014-06-30 2014-12-09 12:23:08 by ttwwjj
[Gaussian] [已完结]求助:CPCM模型计算溶剂效应的时候,EPSINF参数的问题。 (6/2044) majun04 2014-10-21 2014-12-09 11:34:53 by majun04
[Gaussian] [已完结]在Ubuntu12.04下运行高斯09,出现segementation fault问题,如何解决? (9/1827) luckyyjjun 2014-11-27 2014-12-09 10:31:28 by asd2014
[量化图形 ] [已完结]在Matrial Studio软件中如何做电荷密度分布ELF图 (0/732) xiao屁孩 2014-12-09 2014-12-09 09:50:55 by xiao屁孩
[其他] [已完结]求助:能不能帮忙写一个用matlab求一个函数的傅里叶变换的程序    ( 1 2 ) (16/2981) zhang727626 2011-08-12 2014-12-09 09:39:43 by hyh4402031
[个人文集] 计算化学 (6/660) czg辽宁石化 2014-12-08 2014-12-08 22:00:43 by Jasminer
[Gaussian] [已完结]g09拟合静电势电荷出现奇怪现象,求解 (2/606) wangth08 2014-11-27 2014-12-08 16:22:23 by zhou2009
[Gaussian] [已完结]求推荐参考书,想用Chemkin和Gaussian做煤粉燃烧的机理分析 (0/883) 迪南 2014-12-08 2014-12-08 15:41:55 by 迪南
[其他] [已完结]polyrate 计算OH与某物速率常数的时候,OH的电子配分函数是怎么考虑的? (7/1031) baffy123 2014-12-06 2014-12-08 15:40:40 by baffy123
[量化图形 ] [已完结]谁知道怎么把MOPAC优化的结构或者高斯导入到CODESSA 中? (1/790) kxj0819 2012-05-11 2014-12-08 14:07:10 by xueni1990
[Gaussian] [已完结]高斯计算老是出现l101错误 该怎么改 (4/2880) 香豆素102 2014-08-27 2014-12-08 11:18:10 by xieruobing
[Gaussian] [已完结]激发态与溶剂化求助 (0/316) zyuanp 2014-12-08 2014-12-08 11:09:15 by zyuanp
[Linux应 ] [已完结]torque + maui 的设置问题    ( 1 2 ) (14/2197) suntao1982 2011-10-23 2014-12-08 09:03:53 by 静默太阳
[Molpro/ ] [已完结]molpro中DFT-SAPT计算 (4/986) bobo335019 2014-12-05 2014-12-08 00:12:05 by bittersmile
[Gaussian] [已完结]万能的虫友,求帮助,不知为什么高斯计算总提示内存不足。 (7/2380) lxss 2014-06-10 2014-12-07 10:43:18 by changhui1986
[Gaussian] [已完结]Gaussian09 opt+fre计算    ( 1 2 ) (12/1824) Y-can 2014-11-20 2014-12-07 09:53:09 by 小范范1989
[NBO/AIM] [已完结]AIM如何使用(急!!!)    ( 1 2 ) (18/2933) opna 2013-12-02 2014-12-07 08:00:41 by xiaohouzi17
[ChemOff ] [已完结]用Mopac计算量化描述符时,Yb2O3和Gd2O3这两种金属氧化物算不出来是什么原因 (5/1206) soaring婷 2014-12-03 2014-12-06 20:46:37 by shayu72
[Gaussian] [关贴]振子强度单位的问题。 (1/1703) 小范范1989 2014-12-06 2014-12-06 12:00:10 by baoshengda
[Gaussian] [已完结]求救:Linux下,如何将C++和Fortran程序联合编译 (6/964) qingchen1278 2014-12-04 2014-12-06 09:56:16 by qingchen1278
[Gaussian] [已完结]求救:Linux系统下,C++调用Gauss分子能量 (3/532) qingchen1278 2014-12-04 2014-12-05 23:17:24 by jerkwin
[Gaussian] [已完结]计算分子轨道成分得到结果后,5个d轨道怎么看 (1/759) tangjia16888 2014-12-05 2014-12-05 15:57:43 by WANG7303
[Semi-em ] [已完结]最低未占分子轨道(LUMO)和价带能(EV)是一回事吗? (9/3371) soaring婷 2014-12-02 2014-12-05 14:19:22 by soaring婷
[ADF/Dal ] [关贴]dalton计算出错误。不知道大神能否指点一二。thanks (2/413) 小范范1989 2014-12-05 2014-12-05 11:22:36 by hydzp
[Gaussian] [已完结]怎么用高斯view画立体结构 (0/516) chw5842036 2014-12-05 2014-12-05 11:16:51 by chw5842036
[Gaussian] [已完结]优化中总出错Error termination in NtrErr: NtrErr Called from FileIO. (5/1669) jiangxia0909 2014-12-02 2014-12-05 11:01:06 by 高斯技术支持
[Gaussian] [已完结]将胺类催化氧化成腈反应机理 (0/509) yoyo103108 2014-12-05 2014-12-05 09:51:31 by yoyo103108
[Gaussian] [已完结]结构优化 L9999错误,高手给看下啊 (5/1214) 123just 2014-12-03 2014-12-04 08:43:45 by kong890109
[Gaussian] [已完结][关贴]高斯求教 (3/653) Jayge 2014-12-03 2014-12-04 07:10:31 by 枪下游魂
[Gaussian] [已完结]求荧光计算的完整例子 (7/3549) thelight 2013-09-05 2014-12-04 03:55:24 by janiecc
[其他] [已完结]求助小分子的能量、轨道DFT计算 (0/296) yunyanhongta 2014-12-03 2014-12-03 22:29:36 by yunyanhongta
[Gaussian] [已完结]高斯计算出来的分子轨道是不是与位阻无关? (4/795) 1075460936 2014-12-01 2014-12-03 21:31:56 by 1075460936
[Gaussian] [已完结]请教双分子体系的电荷和自旋多重度! (2/610) dkgmx 2014-12-03 2014-12-03 19:01:29 by dkgmx
[Gaussian] [已完结]MP2做一个简单分子,结构优化收敛,频率计算不收敛 (9/2037) 行侠仗义 2014-11-30 2014-12-03 16:12:28 by 行侠仗义
[Gaussian] [已完结]酒石酸振动光谱的解释? (1/272) zhyho00824 2014-12-02 2014-12-03 15:31:40 by zhyho00824
[量化新手 ] [已完结]关于H2的第一激发态问题 (1/952) AMolExcited 2014-12-03 2014-12-03 14:07:06 by AMolExcited
[Turbomo ] Turbomole_Tutorial_59&TURBOMOLE62 (7/993) 温馨圆梦 2012-01-06 2014-12-03 13:18:40 by 404704751
[其他] 上海交大招收量子化学(计算物理)方向博士生一名 (3/1475) thuabalone 2014-12-02 2014-12-03 11:50:25 by 小范范1989
[Gaussian] [已完结]大神们,“CPHF failed to converge in LinEq1”出错,求助了遇到这样的错误怎么解决 (7/3141) lxss 2014-11-29 2014-12-03 10:37:38 by lxss
[Gaussian] [已完结]一个分子已经用gaussian view 调整好成为Cs了,怎样使得输出中PG=Cs呢? (6/899) jiangxia0909 2014-12-01 2014-12-02 12:49:43 by Jasminer
[量化图形 ] 在册的虫虫,这里面有你么 (0/332) hakuna 2014-12-02 2014-12-02 12:10:27 by hakuna
[Multiwfn] [已完结]请教如何借助Multiwfn绘制Hirshfeld Fukui(0)的等值面图? (1/1021) biancheng159 2014-12-02 2014-12-02 11:09:59 by biancheng159
[Gaussian] [已完结]这个计算老是出错,大家帮忙看看什么原因。    ( 1 2 ) (11/1689) xian123321 2014-11-26 2014-12-02 10:14:16 by xian123321
[Gaussian] [已完结]用高斯软件发表文章的引用问题。。。 (3/3057) 呆呆天下 2014-12-01 2014-12-02 07:20:22 by 枪下游魂
[Gaussian] [已完结]求linux 64位版的 gaussian09 (0/379) itcjluzy 2014-12-01 2014-12-01 23:34:50 by itcjluzy
[Gaussian] [已完结]opt优化结束以后如何用gaussianview看优化过程中能量的变化 (4/2272) ygq1990 2014-11-29 2014-12-01 22:03:44 by oyljw
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