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[热点] 遇见不省心的家人很难过 otani 2026-02-05 刚刚
[Gaussian] [已完结]高斯view图像捕捉后,捕捉的图像放哪了呀 ,急用 (4/590) 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 ) (13/2181) 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 ) (11/1671) w777964 2014-12-11 2014-12-12 07:14:14 by 516518
[量化新手 ] [已完结][关贴]gaussview (0/337) 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 (0/1882) xueni1990 2014-12-11 2014-12-11 13:45:09 by xueni1990
[Gaussian] [已完结]高斯混合基组输入 (2/1741) 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 (3/801) hp713747 2014-12-08 2014-12-10 16:12:44 by hp713747
[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。 (0/633) 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?? (2/900) 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 (5/2932) yaochuang 2014-03-09 2014-12-10 11:11:25 by ZDBWHZ
[ADF/Dal ] [已完结]ADF能量分解 (1/841) 768805354 2013-12-11 2014-12-10 06:39:55 by lxk875934997
[Gaussian] [已完结]咋样判断轨道类型 (0/338) 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 (7/3269) kent1022 2013-07-22 2014-12-09 18:36:57 by chrinide
[Gaussian] [已完结]HOMO LUMO轨道 (0/401) 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 (5/5136) 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 (8/2855) cindyzxx 2011-09-13 2014-12-09 12:53:46 by zhuzunwei
[量化新手 ] [已完结]Nbo分析 (3/779) 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。 (6/2013) 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? (9/1802) 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 (0/730) 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 ) (16/2966) zhang727626 2011-08-12 2014-12-09 09:39:43 by hyh4402031
[Gaussian] [已完结]g09拟合静电势电荷出现奇怪现象,求解 (2/604) 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 (0/880) 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? (7/1023) 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? (1/786) 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 (4/2857) 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 (0/309) 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 ) (14/2166) 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 (4/974) 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。 (7/2349) lxss 2014-06-10 2014-12-07 10:43:18 by changhui1986
[Gaussian] [已完结]Gaussian09 opt+fre计算    ( 1 2 ) (12/1819) 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 ) (18/2887) 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 (5/1177) soaring婷 2014-12-03 2014-12-06 20:46:37 by shayu72
[Gaussian] [已完结]求救:Linux下,如何将C++和Fortran程序联合编译 (6/954) 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 (3/531) 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 (1/751) 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? (9/3335) soaring婷 2014-12-02 2014-12-05 14:19:22 by soaring婷
[Gaussian] [已完结]怎么用高斯view画立体结构 (0/515) 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. (5/1660) 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 (0/508) 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 (5/1202) 123just 2014-12-03 2014-12-04 08:43:45 by kong890109
[Gaussian] [已完结][关贴]高斯求教 (3/644) 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 (7/3518) 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 (0/291) 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? (4/779) 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! (2/605) 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 (9/2015) 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? (1/270) 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 (1/947) AMolExcited 2014-12-03 2014-12-03 14:07:06 by AMolExcited
[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 (7/3127) 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? (6/885) jiangxia0909 2014-12-01 2014-12-02 12:49:43 by Jasminer
[Multiwfn] [已完结]请教如何借助Multiwfn绘制Hirshfeld Fukui(0)的等值面图? (1/1009) 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 ) (11/1649) 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。。。 (3/3021) 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 (0/378) 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 (4/2260) ygq1990 2014-11-29 2014-12-01 22:03:44 by oyljw
[其他] [已完结]模拟红外振动怎样导出? (0/264) ffrbx89 2014-12-01 2014-12-01 20:51:36 by ffrbx89
[Gaussian] [已完结]HF成分调整 (5/1273) wang_dan1990 2014-11-28 2014-12-01 16:18:53 by Jasminer
[其他] [已完结]CIF文件在哪里产生,有几种格式?XRD卡能不能转化成CIF格式? (5/2294) lei234 2012-03-16 2014-12-01 15:09:38 by lixuedo
[Gaussian] [已完结]高斯计算长程若相互作用的泛函 (5/1044) mengsk 2014-11-28 2014-12-01 08:31:43 by mengsk
[Gaussian] [已完结]关于溶剂化计算的输出文件理解!!! (2/421) 何飘同学 2013-11-18 2014-11-30 11:45:18 by 复归于海
[量化新手 ] [已完结]UTChem程序 (2/793) yflchx 2014-11-29 2014-11-30 09:49:39 by yflchx
[Gaussian] [已完结]guess=alter轨道交换不过来? (8/2247) jennydeng 2014-11-27 2014-11-28 22:39:02 by beefly
[Gaussian] [已完结]高斯计算长程若相互作用的泛函 (0/196) mengsk 2014-11-28 2014-11-28 21:44:23 by mengsk
[Gaussian] [已完结]Gaussian 中有用过guess=alter 关键词的吗? (7/1390) funiankai 2014-11-27 2014-11-28 20:54:54 by yongma2008
[Gaussian] [已完结]g09 請問過渡態優化,出現錯誤要如何解決?! (3/576) byered 2014-11-19 2014-11-28 12:41:43 by byered
[其他] [已完结]对同一种元素,三元化合物和二元化合物的结合能是否一样?如何计算结合能? (0/700) ydf254812 2014-11-28 2014-11-28 11:13:03 by ydf254812
[量化图形 ] [已完结]请教如何画electrostatic potential map (3/2000) mengsk 2014-11-27 2014-11-27 17:30:28 by zhou2009
[量化新手 ] [已完结]请问活化能问题 (1/429) gauss98 2014-11-24 2014-11-26 11:21:11 by gauss98
[Gaussian] [已完结]在高斯中怎样计算Schultz 分子价拓扑指数(SMTIV)和3D-Balaban 指数(J3D) (9/991) jiangxia0909 2014-11-22 2014-11-26 10:52:40 by hakuna
[Gaussian] [已完结]关于counterpoise的疑问 (1/417) 第七本书 2014-09-19 2014-11-26 07:43:36 by 英雄出少年
[其他] [已完结]QSAR描述符讨论 (0/344) yang16 2014-11-25 2014-11-25 22:32:15 by yang16
[其他] [已完结]氢键供体的能力 (0/1621) yang16 2014-11-25 2014-11-25 20:52:14 by yang16
[Gaussian] [已完结][关贴]guassian 热力学数据的准确性 (3/737) zhangjin_7 2014-11-24 2014-11-25 15:47:10 by mirmir
[Gaussian] [已完结]g09做TDA计算 (1/1341) quantum999 2011-09-07 2014-11-25 13:21:14 by duanruihong
[量化新手 ] [已完结]基本的概念问题嘿嘿。。。 (0/197) 爱哥哥 2014-11-25 2014-11-25 08:37:56 by 爱哥哥
[其他] [已完结]理论计算荧光寿命    ( 1 2 ) (12/3267) wzmn-1987 2011-12-28 2014-11-25 05:28:04 by 小范范1989
[Gaussian] [已完结]荧光寿命与振子强度    ( 1 2 ) (12/5074) zml2009 2012-11-01 2014-11-24 15:30:33 by 小范范1989
[Gaussian] [已完结][关贴]Conical intersection and seem of crossing (0/640) ylzhao 2014-11-24 2014-11-24 14:38:41 by ylzhao
[Gaussian] [已完结][关贴]如何用NBO来分析Pi共轭的变化 (0/270) 张玲海 2014-11-24 2014-11-24 14:03:05 by 张玲海
[Gaussian] [已完结]荧光发射光谱计算!急急! (2/1142) floon 2014-11-23 2014-11-24 13:02:17 by floon
[其他] [已完结][关贴]分子轨道不对的问题,求指导! (0/328) 李路lulu 2014-11-24 2014-11-24 12:04:51 by 李路lulu
[其他] [已完结][关贴]三态分子构型轨道不对的问题 (0/164) 李路lulu 2014-11-24 2014-11-24 11:57:56 by 李路lulu
[其他] [已完结]求推荐学习量子化学和量子力学的必看书籍,中英文不限,小弟跪谢 (8/1500) linkblossom 2014-10-19 2014-11-24 09:37:48 by hu59828141
[Gamess/ ] [已完结]gamess出错。 (1/567) wo335979123 2014-11-21 2014-11-24 09:18:37 by 枪下游魂
[Gaussian] [已完结]请问这样写混合基组可以吗? (2/407) zjs221400 2014-11-23 2014-11-24 06:45:43 by 枪下游魂
[量化新手 ] [已完结]求教一个入门级TDDFT计算问题    ( 1 2 ) (12/1172) qianxing 2014-11-22 2014-11-24 00:05:25 by qianxing
[Gaussian] [已完结][关贴]高斯中的波函数是用实函数的基组展开的,那在计算时怎么取复共轭呢? (1/1447) 小学姐的学长 2014-11-23 2014-11-23 19:33:48 by jiangning198511
[Gaussian] [已完结]高斯优化复合体稳定,但是单体不稳定 (3/412) 建建爱乖乖 2014-11-18 2014-11-23 19:13:16 by 建建爱乖乖
[Gaussian] [已完结]请教用gaussian优化构型后得到的是log文件,如何把结构导出? (7/3626) 茯苓当归心 2014-01-18 2014-11-21 17:33:56 by 萨斡野
[Gaussian] [已完结]求助关于激发态相关问题!——审稿意见回复求助!    ( 1 2 ) (12/1777) 何飘同学 2014-11-16 2014-11-21 15:44:04 by 何飘同学
[Molpro/ ] [已完结]空间选择 (1/387) yuhua616208 2014-11-21 2014-11-21 11:01:15 by 枪下游魂
[Gaussian] [已完结]高斯优化计算出错! (3/1145) madelineli 2014-02-20 2014-11-21 07:12:19 by daiyang
[Gaussian] [已完结]氧气的电子亲和势计算问题 (5/1459) xiaoshun1127 2011-11-02 2014-11-21 07:07:24 by mirmir
[Gaussian] [已完结]过渡态计算问题 (1/617) 爱你瑞 2014-09-27 2014-11-20 16:05:20 by 萨斡野
[Gaussian] [已完结][关贴]电子状态的问题 (0/196) s084730 2014-11-20 2014-11-20 16:00:59 by s084730
[其他] [已完结]请大家帮忙回答下关于两种氧化物竞争形成的问题! (2/365) jymm 2014-10-13 2014-11-20 15:59:22 by 萨斡野
[Gaussian] [已完结]用Gaussian09执行计算出现如图的问题,怎么解决? (5/1116) 1312758691 2014-11-11 2014-11-20 15:46:36 by 萨斡野
[其他] [已完结]钯催化反应机理 (1/473) 腻歪 2014-09-16 2014-11-20 13:11:32 by 萨斡野
[量化新手 ] [已完结]从PDB数据库下载的蛋白质怎么看。pdb文件。 (1/5900) suiminghang 2014-11-20 2014-11-20 09:04:32 by ahehyh
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