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[热点] Cas 72-43-5需要30g,定制合成,能接单的留言 purpleapple 2026-01-13 刚刚
[Gaussian] [已完结]Gaussian Warning -- explicit consideration of 12 degrees of freedom 。。。 (1/537) huchunxia 2016-06-15 2016-06-20 16:00:28 by huchunxia
[Gaussian] [已完结]Gaussian 热力学数据分析 求教 (0/1408) huchunxia 2016-06-20 2016-06-20 12:17:32 by huchunxia
[量化新手 ] [已完结]有机分子的结构模型 (6/1156) 小韧1 2016-06-17 2016-06-20 00:18:05 by virtualzx
[量化新手 ] [已完结]VASP计算单个Li原子的输入文件 (1/1306) hanlh 2014-09-17 2016-06-18 14:01:55 by tellerwt
[NBO/AIM] [已完结]分析PED的软件,可以分析多环芳烃的 (5/1900) 549536348 2012-08-25 2016-06-18 11:45:48 by SCU清微
[量化图形 ] [已完结]β-PbO2 110晶面 结构优化不收敛 求助 (1/1305) whqs8426212 2016-06-17 2016-06-17 23:18:00 by 不取俗名
[Gaussian] [已完结]如何在深圳超算中,用guassian    ( 1 2 ) (15/1867) 沐春风110 2016-04-27 2016-06-17 13:45:47 by mashoutao
[Gaussian] [已完结]谢谢 (1/499) 博雅LMZ 2016-04-20 2016-06-17 11:39:29 by zhaoyangstar
[Gaussian] [已完结]高斯偶极矩计算出的规律和预期不符,怎么解决? (9/1989) LGTstephen 2016-06-15 2016-06-17 08:44:33 by LGTstephen
[Gaussian] [已完结]量化新手~数据处理 (6/726) huihuibulaji 2016-06-15 2016-06-17 08:18:52 by huihuibulaji
[其他] [已完结]NBFIX和NBTHOLE是什么意思? (0/525) 青青草字头 2016-06-16 2016-06-16 20:01:04 by 青青草字头
[Gaussian] [已完结]linux下gaussian如何提高软件运行时需要的内存,有大量空余的内存没有用 (9/1473) Adlai 2016-06-14 2016-06-16 15:06:57 by Adlai
[Gaussian] [已完结]求助:分析 nature of O-O bonds in these products,具体哪方面性质?怎样算?急急 (5/836) 15064003012 2016-06-14 2016-06-16 14:56:20 by NSC2010
[Gaussian] [已完结]请问如何在Gaussian中计算次氯酸根的PKa值,在线等,急! (2/544) 晨风和尘封 2016-06-14 2016-06-15 13:56:13 by 晨风和尘封
[Gaussian] [已完结]求解答:2px/3px系数 (2/499) xzh410512206 2016-06-15 2016-06-15 13:50:44 by xzh410512206
[Molpro/ ] [已完结]请教计算分子的跃迁电四极矩和跃迁磁偶极矩的问题 (7/3444) wanmingjie 2016-06-08 2016-06-15 13:24:39 by bzzwx70
[Gaussian] [已完结]求助回答审稿人意见    ( 1 2 ) (10/1058) kent1022 2014-03-10 2016-06-14 10:35:39 by pppang2006
[Gaussian] [已完结]溶剂化效应与过渡态的问题 (3/1344) luojin7653 2012-07-13 2016-06-14 06:02:36 by 疯狂Teddy
[Gaussian] [已完结][关贴]阿伦尼乌斯公式中的活化能和指前因子 (0/2866) llongtan 2016-06-13 2016-06-13 13:42:02 by llongtan
[NBO/AIM] [已完结]用dmol优化,有4个虚频。这意味着什么?是优化结构不稳定吗?能否直接发文章用?    ( 1 2 ) (10/1291) dourongrong 2016-06-08 2016-06-13 12:47:35 by dourongrong
[其他] [已完结]DL-POLY在linux的安装 (1/402) 三石草祭 2016-06-13 2016-06-13 10:56:57 by 三石草祭
[Gaussian] [已完结]Kohn Sham (KS) orbitals (9/1089) yxdmjl 2016-04-30 2016-06-13 10:27:07 by yxdmjl
[量化新手 ] [已完结]经典氢键 弱氢键 (0/260) 6309155 2016-06-13 2016-06-13 10:07:46 by 6309155
[Gaussian] [已完结][关贴]求助多个单电子的算法 (0/252) zhaoyxcas 2016-06-12 2016-06-12 11:30:17 by zhaoyxcas
[Gaussian] [已完结]电偶极矩、HOMO与LUMO能量计算 (2/1191) kent1022 2012-08-09 2016-06-11 12:12:17 by chm_liyx
[Gaussian] [已完结]请教高斯计算偶极矩log文件和fchk文件结果不一致问题 (0/1164) chm_liyx 2016-06-11 2016-06-11 10:24:35 by chm_liyx
[Gaussian] [已完结]Cubegen job计算失败,找不到原因,求高手解答 (6/2401) xilicui 2015-06-07 2016-06-10 18:19:29 by cf_success
[量化图形 ] [已完结]求助material studio中的DMol3如何计算平衡常数 (0/1058) dlrobin 2016-06-10 2016-06-10 00:21:05 by dlrobin
[Gaussian] [已完结][关贴]fchk=all 的语法问题 (0/519) tritiger 2016-06-09 2016-06-09 16:32:33 by tritiger
[量化新手 ] [已完结][关贴]能否帮忙查一下这四个分子的晶体结构?给一下cif文件,谢谢    ( 1 2 ) (12/1279) 小范范1989 2016-06-05 2016-06-08 08:32:57 by shenyue1992
[Gaussian] [已完结]如何利用Gaussian计算两个自由基中间体的能量高低,以说明两者的稳定性的大小? (3/835) 1056336909 2016-06-07 2016-06-07 11:20:29 by 1056336909
[Gaussian] [已完结]高斯上如何得到键长数据,以及原子凈电荷分布    ( 1 2 ) (10/3911) guodianzhu 2016-06-03 2016-06-07 08:38:09 by 不取俗名
[Gaussian] [已完结]200个原子体系计算弱相互作用    ( 1 2 ) (17/1667) Fimder_4 2015-10-24 2016-06-07 06:06:28 by virtualzx
[Gaussian] [已完结]AgNO3优化 (8/904) 水合二氧化硅 2016-06-03 2016-06-06 10:32:39 by CVN16
[Gaussian] [已完结]TD-DFT计算CD光谱问题    ( 1 2 ) (12/3596) zhuangshl 2011-05-10 2016-06-05 21:29:31 by ghlsx
[Gaussian] [已完结]如何修改gaussview原子的原色 (2/2240) guodianzhu 2016-06-03 2016-06-05 09:59:36 by guodianzhu
[Gaussian] [已完结]请问有朋友用过TD-DFT计算一个手性化合物的R或S构型的ECD谱吗? (6/1493) moonboat 2011-08-26 2016-06-04 21:31:55 by ghlsx
[Gaussian] [已完结]我用B3LYP优化了构象,再采用大基组计算了ECD图谱。现在想改用b3pw97算法计算ecd (8/1059) xwnail2003 2014-07-01 2016-06-04 21:28:38 by ghlsx
[Gaussian] [已完结]Linux系统下安装Gaussian需要序列号吗? (2/774) pgohi 2016-05-31 2016-06-04 07:57:04 by xwnail2003
[量化新手 ] [已完结]origin7.5做这种对比图的详细步骤,特别着急,谢谢各位大神!辛苦辛苦,着急着急 (3/819) 菜鸟都不算 2016-06-01 2016-06-03 22:35:06 by lastzealot
[Gaussian] [已完结]高斯计算水溶液小分子反应能 (0/330) chemstx 2016-06-03 2016-06-03 17:57:59 by chemstx
[量化图形 ] [已完结]高斯频率计算得到的红外、振动圆二色和拉曼光谱纵坐标的含义各是什么? (7/3075) 挚爱紫金 2016-03-01 2016-06-02 21:39:05 by ghlsx
[Gaussian] [已完结]急急急!在线等,激发态优化L914报错怎么破 (0/576) qingjing99 2016-06-01 2016-06-01 11:55:50 by qingjing99
[HyperCh ] [已完结][关贴]问题一:入坑hyperchem,聚乙二醇怎么画? (5/1306) 笑靥千秋 2016-05-17 2016-06-01 08:29:48 by 不取俗名
[ADF/Dal ] [已完结]计算电荷传输积分时没有报错,但out文件里没有电荷传输积分的计算结果 (0/507) 孟广昊 2016-05-31 2016-05-31 17:40:40 by 孟广昊
[Gaussian] [已完结]QST2 (4/2309) 夏之风12 2016-05-13 2016-05-31 12:07:08 by G03W
[量化新手 ] [已完结]求助 如何编写Dalton输入文件 (0/281) zhaojy008 2016-05-30 2016-05-30 23:07:28 by zhaojy008
[Gaussian] [已完结]高斯优化一氧化氮三聚物    ( 1 2 ) (11/1495) Barcelonalyy 2016-05-28 2016-05-30 17:39:15 by tawfischer
[其他] [已完结]为什么苯的吸收光谱上的pi->pi*跃迁峰与HOMO-LUMO能隙不一致? (0/2282) 孝感刘 2016-05-30 2016-05-30 17:23:12 by 孝感刘
[Gaussian] [已完结][关贴]单点能计算 (0/819) lastzealot 2016-05-29 2016-05-29 22:48:02 by lastzealot
[量化新手 ] [已完结]求问个能量差值名称 (1/318) gauss98 2016-05-26 2016-05-29 21:51:28 by 不取俗名
[Gaussian] [已完结]文献求助 (1/253) zch2016 2016-05-29 2016-05-29 17:15:01 by 不取俗名
[Gaussian] [已完结]the LR-PCM approach是什么方法 (0/237) zch2016 2016-05-29 2016-05-29 16:43:07 by zch2016
[其他] [已完结]mulliken (0/255) tn1211030106 2016-05-28 2016-05-28 21:56:05 by tn1211030106
[Multiwfn] [已完结][关贴]使用multiwfn时总是自动闪退是怎么回事? (1/1685) 刘雨辰1003 2016-05-28 2016-05-28 08:44:20 by lastzealot
[Gaussian] [已完结]高斯计算    ( 1 2 3 4 ) (39/1560) Hera-why 2016-05-22 2016-05-27 14:08:27 by 小男孩-
[Gaussian] [已完结][关贴]高斯新手求教,segmentation violation错误 (1/4729) 霍家小公举 2016-05-25 2016-05-26 18:11:00 by 霍家小公举
[量化新手 ] [已完结]如何用ms表征是否形成配合物? (1/793) 竹清松瘦 2016-05-25 2016-05-26 12:35:46 by G03W
[Gaussian] [已完结]guassian03算着算着就出错了,不晓得怎么回事,请大神来看看 (5/1088) Otar1990 2015-05-19 2016-05-26 05:23:28 by wan323
[量化新手 ] [已完结]线性分子pi轨道一定是双重简并的么? (5/1462) luqing6879 2016-05-24 2016-05-25 10:23:36 by virtualzx
[其他] [已完结]Applications of Microsoft Excel in Analytical Chemistry (0/330) ?垊P傑 2016-05-24 2016-05-24 23:01:00 by ?垊P傑
[Gaussian] [已完结]求Gauss软件支持Win7 64位的 谢谢 (0/747) wdb125 2016-05-24 2016-05-24 16:34:53 by wdb125
[Gaussian] [已完结]急求CCSD全拼----求CCSD全拼-----求CCSD全拼-----求CCSD全拼 (4/618) 洛神大炳 2016-05-21 2016-05-24 16:10:31 by lotte123
[Gaussian] [已完结]高斯计算    ( 1 2 ) (19/1356) Barcelonalyy 2016-05-21 2016-05-23 13:57:45 by Hera-why
[Gaussian] [已完结]有机自由基自旋密度分布及超精细分裂常数(a值)的计算 (0/1254) alanyi1002 2016-05-23 2016-05-23 10:34:04 by alanyi1002
[量化图形 ] [已完结]怎样给部分原子进行标号 (7/1176) 6309155 2016-05-16 2016-05-23 06:44:03 by virtualzx
[Gaussian] [已完结]scrf=(cpcm,solvent=water)不加read (6/3568) guodianzhu 2016-05-21 2016-05-22 23:38:44 by 三石草祭
[Gaussian] [已完结][关贴]关于频率校正有三个因子,请问如何应用 (3/327) lastzealot 2016-05-13 2016-05-22 18:09:46 by lastzealot
[ChemOff ] [已完结]chemrate 不显示计算结果 (1/1073) shaserena 2014-10-20 2016-05-22 13:07:44 by xml-a77
[Gaussian] [已完结][关贴][Cl---H---F]-优化    ( 1 2 ) (11/1022) lzuwb 2016-05-14 2016-05-22 11:13:49 by zhou2009
[Gaussian] [已完结]linux系统,高斯计算,如何配置环境变量 (0/794) chzhbin 2016-05-22 2016-05-22 09:40:15 by chzhbin
[Gaussian] [已完结]高斯计算 (0/311) Barcelonalyy 2016-05-21 2016-05-21 21:12:06 by Barcelonalyy
[Gaussian] [已完结]计算分子间质子转移的基态时,出现了问题 (2/559) qinxiaozhuan 2016-05-16 2016-05-21 18:29:33 by xytk04
[量化图形 ] [已完结]HOMO-LUMO 图形具体含义 (9/5574) 6309155 2016-05-17 2016-05-21 11:55:20 by zhou2009
[Turbomo ] [已完结]请问turbomole如何自定义基组? (1/1002) mutong1 2016-04-01 2016-05-21 00:25:39 by zq84229
[其他] [已完结][关贴]late transition state是什么意思 (2/647) zhongyonga 2016-05-20 2016-05-20 23:46:05 by hakuna
[Gaussian] [已完结]S0和S1态的轨道能不变 (6/1114) qingjing99 2016-05-19 2016-05-20 15:13:01 by 小范范1989
[Gaussian] [已完结]求助有没有方法计算Pb2+的电离能或者哪里能查到实测值 (1/435) proton8 2016-05-19 2016-05-19 21:24:05 by proton8
[Gaussian] [已完结]关于垂直电离能和绝热电离能求解 (1/2044) 奈落丢丢 2016-05-19 2016-05-19 16:44:46 by 奈落丢丢
[Gaussian] [已完结](cooch3)2 优化结构 刚接触,不知道是结构式出错还是???    ( 1 2 ) (10/2179) byyd 2016-05-16 2016-05-18 08:26:41 by byyd
[其他] [已完结]谢谢,求助各位 (0/231) 流情牧豪 2016-05-18 2016-05-18 08:03:59 by 流情牧豪
[Gaussian] [已完结][关贴]我运行高斯计算的时候,老出现error message2066错误求高手指点 (1/6618) 谭路路 2016-05-14 2016-05-17 21:43:07 by 谭路路
[Gaussian] [已完结]自由基超精细分裂常数模拟 (0/1453) alanyi1002 2016-05-17 2016-05-17 10:23:12 by alanyi1002
[量化新手 ] [已完结]福井函数 (2/6726) 愤怒的小强 2016-05-15 2016-05-16 16:26:37 by 愤怒的小强
[Gaussian] [已完结]请教HOMO-LUMO带隙能的影响因素。 (5/2032) ll1047836296 2016-03-17 2016-05-16 13:04:53 by ll1047836296
[Gaussian] [已完结]Gaussian计算吸收光谱不收敛的问题 (4/738) huang.sheng 2016-05-13 2016-05-16 10:47:59 by huang.sheng
[Gaussian] [已完结]请问如何用gaussian计算不同浓度下的Thermochemistry? (4/660) 1006094470 2014-08-11 2016-05-16 07:23:42 by 木儒
[其他] [已完结]稳定自由基stable radical (1/354) 唐玉婷22 2016-02-29 2016-05-16 06:28:05 by qiushao
[其他] [已完结]AIM2000中键鞍点BCP分析时,其电子动能密度G,电子势能密度V,如何计算?谢谢! (0/486) jxxyshxy 2016-05-15 2016-05-15 13:03:36 by jxxyshxy
[Gaussian] [已完结][关贴]高斯溶剂化 自定义溶剂 (0/2324) 展盼2012 2016-05-15 2016-05-15 00:13:04 by 展盼2012
[其他] [已完结]求助 (0/189) emmmmm 2016-05-14 2016-05-14 22:59:13 by emmmmm
[NBO/AIM] [已完结]如何计算Natural spin density (0/457) goodmood660 2016-05-14 2016-05-14 18:58:59 by goodmood660
[Linux应 ] [已完结]Linux分区错误求助,重金!    ( 1 2 ) (13/1328) 踢球者01 2016-05-12 2016-05-14 09:21:03 by 五十八
[Gaussian] [已完结]高斯 (0/269) ltt20144015 2016-05-13 2016-05-13 09:55:43 by ltt20144015
[其他] [已完结]求助:ACES-II & PSI4在linux系统上的安装    ( 1 2 ) (11/1464) drdavis 2016-05-09 2016-05-12 20:20:47 by AkAFootman
[Gaussian] [已完结]怎么去找某个物质的晶体坐标 (0/262) 2012002551 2016-05-12 2016-05-12 15:31:03 by 2012002551
[量化新手 ] [已完结][关贴]请问大家如何获得混合溶剂的静态介电常数? (2/1527) lastzealot 2016-05-08 2016-05-12 08:22:40 by 三石草祭
[Gaussian] [已完结]cube file (3/647) 愤怒的小强 2016-05-11 2016-05-11 13:06:13 by jxxyshxy
[其他] [已完结]求scigress软件 (1/1835) syrun 2016-05-10 2016-05-10 17:51:28 by beefly
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