24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 » Gaussian 订阅

管理团队 (金币库 106955 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
11564112/116首页上一页110111112113114115下一页
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
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 依托企业入选了国家启明计划青年人才。有无高校可以引进的。 我是勇敢牛牛 2026-02-10 刚刚
[Gaussian] 【求助】gaussian在linux上的安装 (0/204) qing-fang 2010-07-12 2010-07-12 16:13:56 by qing-fang
[Gaussian] 【求助】产物能量高于过渡态能量如何解释啊 (6/549) hustzju 2010-07-09 2010-07-12 16:06:44 by hustzju
[Gaussian] 【求助】pbc (金币≥20)(1/34) onion007 2010-07-12 2010-07-12 13:29:25 by beefly
[Gaussian] 【经验】话说，很久没见过这么华丽的迭代震荡了，亲切    ( 1 2 3 ) (评阅+1) (22/1766) yjcmwgk 2010-07-06 2010-07-12 10:38:12 by windybeyond
[Gaussian] 【求助】请教关于优化Fe=O与一个配体的问题 (0/185) tanghao86 2010-07-11 2010-07-11 17:53:20 by tanghao86
[Gaussian] 【求助】NO,N2分子是亲电子，还是亲核? (0/238) sdjgdu 2010-07-10 2010-07-10 21:10:23 by sdjgdu
[Gaussian] 【求助】什么是全对称模式？ (1/406) tiancj 2010-07-10 2010-07-10 18:11:36 by lihb734
[Gaussian] 【求助】算硼谱nmr用什么方法和基组好 (2/359) crystalzjy 2010-07-09 2010-07-10 18:01:55 by crystalzjy
[Gaussian] 【求助】构象问题 (1/322) ww1987 2010-07-08 2010-07-09 19:45:45 by kekexiliwolf
[Gaussian] 【求助】Gaussian优化结果的选择原则是以结构优先还是能量优先 (1/557) myl2003 2010-07-09 2010-07-09 17:21:45 by 马舒野
[Gaussian] 【求助】Gaussian程序中需要的自旋多重度如何确定 (7/2054) zzti314 2010-07-09 2010-07-09 17:14:24 by 马舒野
[Gaussian] 【求助】Gaussian中限制性优化 (7/1749) gaozhen17 2010-07-08 2010-07-09 16:07:02 by ybyygu
[Gaussian] 【求助】想买高斯的问题 (3/513) 想飞的树 2010-07-09 2010-07-09 14:25:12 by abbott
[Gaussian] 【求助】milliken charge (0/215) zongwww 2010-07-09 2010-07-09 10:27:01 by zongwww
[Gaussian] 【求助】请问Gaussian计算中出现core的原因 (1/489) zxwl1987 2010-07-08 2010-07-09 02:03:54 by ybyygu
[Gaussian] 【讨论】对于多重态的NBO分析，如何取二阶稳定化能E(2)值 (0/274) Jenny0428 2010-07-08 2010-07-08 22:25:51 by Jenny0428
[Gaussian] 【求助】过渡态运行IRC是出现问题 (1/336) 314202528 2010-07-08 2010-07-08 12:11:22 by erylingjet
[Gaussian] 【讨论】离子液体分子结构的设定 (1/376) majun04 2010-07-07 2010-07-08 11:20:47 by ope123456789
[Gaussian] 【求助】使用M02-2X方法的输入文件是什么？ (4/557) flash8407 2010-07-07 2010-07-08 09:22:58 by zhangmt
[Gaussian] 【讨论】如何看NBO分析中的Natural Electron Configuration？ (1/808) Jenny0428 2010-07-07 2010-07-07 21:32:29 by 马舒野
[Gaussian] 【讨论】利用DFT或半经验计算金属配合物，自旋量子数的影响？ (0/388) googo66 2010-07-07 2010-07-07 21:25:52 by googo66
[Gaussian] 【求助】如何做加了背景点电荷的部分优化 (0/235) ter20 2010-07-07 2010-07-07 21:10:50 by ter20
[Gaussian] 【求助】gaussian 怎么算部分H海森矩阵？ (2/437) chuchu6816 2010-07-07 2010-07-07 19:40:58 by gca1983
[Gaussian] 【求助】高斯输入输出显示的方法不一样 (1/757) liuxianlv 2010-07-07 2010-07-07 17:24:26 by lihb734
[Gaussian] 【求助】求助 gaussian09有哪些新功能 (评阅+5) (1/442) happy111839 2010-07-07 2010-07-07 17:23:54 by seainthesky
[Gaussian] 【求助】g09如何指定内存 (8/1681) ter20 2010-07-06 2010-07-07 14:02:17 by ter20
[Gaussian] 【求助】scan计算出现收敛失败怎么办/ (3/1166) shinee 2010-07-06 2010-07-07 11:13:22 by xiaoma541
[Gaussian] 【求助】用Materials Studio和Accelrys Discovery Studio 进 (3/1379) sunlong650 2010-07-05 2010-07-06 18:33:18 by tangbaowei
[Gaussian] 【求助】读取CHK文件 (0/328) sunlong650 2010-07-06 2010-07-06 16:51:03 by sunlong650
[Gaussian] 【讨论】如何计算单个金属原子在固体表面的吸附能 (0/793) 芝麻582 2010-07-06 2010-07-06 15:22:47 by 芝麻582
[Gaussian] 【求助】gaussian中的疑问 (6/700) yinlixian 2010-07-04 2010-07-06 11:23:06 by 马舒野
[Gaussian] 【求助】咨询单点能计算采用优化计算时得出的结构和基组不能重复结果的问题 (3/1292) baiyang2000 2010-07-03 2010-07-06 04:38:46 by baiyang2000
[Gaussian] 【求助】关于能量问题 (4/691) yjshjb 2010-07-04 2010-07-06 00:23:02 by yjshjb
[Gaussian] 【求助】高斯输出的HOMO单位是什么 (8/5109) sand1314 2010-07-05 2010-07-05 21:45:37 by sand1314
[Gaussian] 【求助】高斯计算结果疑问 (0/171) liuxianlv 2010-07-05 2010-07-05 21:22:36 by liuxianlv
[Gaussian] 【求助】请问谁用过casscf扫描过势能面？ (0/330) shinee 2010-07-05 2010-07-05 20:57:56 by shinee
[Gaussian] 【求助】关于加电场和加背景点电荷 (0/218) ter20 2010-07-05 2010-07-05 16:50:54 by ter20
[Gaussian] 【求助】金属与蛋白质混合溶液的计算 (5/569) fish_tank 2010-05-30 2010-07-05 16:23:20 by aHHH
[Gaussian] 【求助】请教高斯中一个固定原子位置的问题 (1/1423) 学员paSMd8 2010-07-03 2010-07-05 10:33:06 by ter20
[Gaussian] 【求助】求助高斯03和电子版说明 (评阅+5) (1/211) jachielee 2010-07-04 2010-07-04 17:04:59 by zerozyz
[Gaussian] 【求助】构象互变都要经过一个过渡态吗    ( 1 2 ) (10/1118) 569480531 2010-05-26 2010-07-03 17:25:08 by ter20
[Gaussian] 【求助】吸收光谱的溶剂化效应算法 (8/1737) WKP.1002 2010-06-02 2010-07-03 16:27:32 by WKP.1002
[Gaussian] 【讨论】计算一个多齿配体是否能与某一金属离子配位 (0/166) wanghanlu 2010-07-03 2010-07-03 12:09:57 by wanghanlu
[Gaussian] 【求助】怎样运用高斯软件里面的功能选项显示的是DOS桌面 (5/1302) tangbaowei 2010-07-01 2010-07-03 09:40:54 by tangbaowei
[Gaussian] 【求助】TD-DFT (5/811) yling10 2010-01-21 2010-07-03 09:16:02 by yling10
[Gaussian] 【求助】关于gaussian中的一个错误 (0/192) yinlixian 2010-07-02 2010-07-02 17:49:38 by yinlixian
[Gaussian] 【求助】请问高斯中怎样得到分子轨道中各原子轨道的组成 (4/2504) sllmnls 2010-06-29 2010-07-02 15:28:24 by Miracle922
[Gaussian] 【求助】win7 64bit gaussian能不能运行 (7/1351) sunlong650 2010-07-01 2010-07-02 13:04:44 by kekexiliwolf
[Gaussian] 【求助】NICS计算 (2/758) ww1987 2010-07-01 2010-07-02 00:01:39 by ww1987
[Gaussian] 【求助】[求助]优化过渡金属和配体化合物时，配体与金属总是分离开，急求问原因 (4/754) stewart1922 2010-07-01 2010-07-01 18:25:07 by xjyuefan
[Gaussian] 【求助】问下光谱旋律 (2/523) coolrainbow 2010-06-29 2010-06-30 21:04:59 by coolrainbow
[Gaussian] 【求助】三重激发能和最低三重态能量有什么区别吗？ (2/615) zzl7337 2010-06-29 2010-06-30 16:49:32 by sphaeroides
[Gaussian] 【讨论】基组影响大的弱作用体系    ( 1 2 ) (10/648) gothicfat 2010-06-14 2010-06-30 12:49:23 by gothicfat
[Gaussian] 【求助】弱相互作用的体系有哪些    ( 1 2 ) (12/1524) gothicfat 2010-06-04 2010-06-30 12:48:48 by gothicfat
[Gaussian] 【求助】大家遇到过这种情况没？我悲剧了。。。    ( 1 2 3 ) (评阅+10) (24/1634) qzhaosdu 2010-06-29 2010-06-30 09:29:49 by bay__gulf
[Gaussian] 【讨论】请问以下量化参数如何计算？ (4/1015) vigaryang 2010-06-08 2010-06-29 22:02:28 by chongchong11
[Gaussian] 【求助】linux下的g03的批处理shell脚本的问题 (4/1043) piaoxue001 2010-06-29 2010-06-29 21:12:15 by piaoxue001
[Gaussian] 【求助】TDDFT计算中基组的问题 (4/1396) lightme36 2010-06-28 2010-06-29 12:40:50 by zhangmt
[Gaussian] 【求助】出现"fd = 4 readwa-readm"时程序自动终止! (1/278) vividelife 2010-06-09 2010-06-29 07:53:57 by vividelife
[Gaussian] 【求助】对称性不对，不收敛 (2/603) caozf 2010-06-28 2010-06-28 09:31:32 by ter20
[Gaussian] 【求助】Gaussian09计算的ROA以及GView的打开文件问题 (1/547) peterman 2010-06-26 2010-06-28 00:16:00 by peterman
[Gaussian] 【求助】双金属计算 那位大哥做过？ (5/505) 3867826 2010-06-26 2010-06-27 21:23:29 by 3867826
[Gaussian] 【求助】原子范德华半径计算 (2/1310) xiaowu787 2010-06-27 2010-06-27 19:36:45 by xiaowu787
[Gaussian] 【求助】势能曲线扫描    ( 1 2 ) (16/1048) xiaowu787 2010-06-24 2010-06-27 15:53:09 by xiaowu787
[Gaussian] 【讨论】gaussian优化中对游离小分子的处理 (0/380) agou8888 2010-06-27 2010-06-27 15:48:17 by agou8888
[Gaussian] 【求助】红外（关键词Freq）和核磁（关键词NMR）的结果怎样分析 (1/894) 小小笑 2010-06-04 2010-06-27 10:59:51 by zhaoxia2501
[Gaussian] 【求助】菜鸟求知赝势基组 (3/1763) zzl7337 2010-04-30 2010-06-27 09:54:21 by donghua397
[Gaussian] 【求助】静电势参数计算 (1/566) shaojp808 2010-06-26 2010-06-26 19:00:25 by sobereva
[Gaussian] 【求助】linux系统下gaussian计算 (4/1163) sunlong650 2010-06-26 2010-06-26 16:13:11 by hzfish
[Gaussian] 【求助】NMR (1/299) zhaoxia2501 2010-06-25 2010-06-26 11:01:16 by zhaoxia2501
[Gaussian] 【求助】gaussian09的.fchk文件读取错误 (1/512) ter20 2010-06-26 2010-06-26 09:59:02 by ter20
[Gaussian] 【求助】共面问题 (2/895) ww1987 2010-06-25 2010-06-26 02:10:02 by zhangmt
[Gaussian] 【讨论】计算NOx在分子筛的反应机理基本步骤 (0/158) tangbaowei 2010-06-25 2010-06-25 10:48:32 by tangbaowei
[Gaussian] 【求助】Bad dimensions in UnPcck. (0/165) 569480531 2010-06-25 2010-06-25 10:07:32 by 569480531
[Gaussian] 【求助】优化结果 (7/1110) caozf 2010-06-13 2010-06-25 09:09:15 by 250260882
[Gaussian] 【求助】Gaussian输出的时候分子方向可不可以不沿z轴啊 (5/751) yeliya201 2010-06-23 2010-06-24 22:57:07 by qzhaosdu
[Gaussian] 【讨论】关于GaussSum得到的DOS (6/945) sculhf 2010-04-20 2010-06-24 15:55:57 by 贾贾
[Gaussian] 【求助】gaussian 紫外红外结果处理 (0/530) caozf 2010-06-24 2010-06-24 15:55:35 by caozf
[Gaussian] 【求助】CIS和TDDFT比较 (4/1560) qwerasdf2783 2010-06-21 2010-06-24 10:20:18 by yling10
[Gaussian] 【求助】Small interatomic distances encountered (0/1795) oldelf 2010-06-24 2010-06-24 09:59:49 by oldelf
[Gaussian] 【求助】计算机的内存扩展到了8GB还是不能用CCSD（T）方法计算算单点能，怎么回事呢？    ( 1 2 ) (13/1811) happyly3882 2010-06-23 2010-06-24 08:05:03 by suntao1982
[Gaussian] 【求助】如何改变初始波函数猜测 (1/700) iacwj03 2010-06-23 2010-06-23 22:31:55 by beefly
[Gaussian] 【求助】请问 基态和激发态的 原子电荷是怎么计算出来的？ (1/396) sunhaitao 2010-06-21 2010-06-23 20:41:26 by quantum999
[Gaussian] 【求助】关于虚频的几个问题 (1/582) piaoxue001 2010-06-23 2010-06-23 17:27:45 by coolrainbow
[Gaussian] 【求助】IRC的输入命令 (5/786) qijihaiyu 2010-06-05 2010-06-23 17:09:10 by 20902006
[Gaussian] 【求助】gaussian 03能不能使用09产生的CHK文件 (2/371) tiechong 2010-06-23 2010-06-23 16:48:12 by ybyygu
[Gaussian] 【求助】画图 (3/358) sunlong650 2010-06-23 2010-06-23 11:53:57 by Cybertron
[Gaussian] 【求助】关于scan (6/924) maxinyan09 2010-06-22 2010-06-23 11:09:55 by forestwolf9291
[Gaussian] 【求助】如何处理极化率数据 (5/1090) 贾贾 2010-06-21 2010-06-22 21:19:46 by haijunniu
[Gaussian] 【求助】gaussian计算时，自旋密度的理解？ (1/699) lixue510 2010-06-22 2010-06-22 20:50:44 by yjcmwgk
[Gaussian] 【求助】IRC跑着9999错误了？ (0/177) 20902006 2010-06-22 2010-06-22 17:25:00 by 20902006
[Gaussian] 【求助】irc曲线问题 (3/653) 250260882 2010-06-17 2010-06-22 13:15:39 by 3867826
[Gaussian] 【求助】我从MS建模时发现beta zeolites是五簇的，而我有一篇文献是六簇的，请问是怎� (0/199) tangbaowei 2010-06-22 2010-06-22 11:02:19 by tangbaowei
[Gaussian] 【求助】Linux下gaussian09安装问题请教 (6/1961) 新世纪 2010-06-21 2010-06-22 10:25:47 by zml2009
[Gaussian] 【求助】chk文件转换    ( 1 2 ) (18/1908) 越走越远 2010-06-17 2010-06-22 06:56:19 by dreamyeye
[Gaussian] 【讨论】基态和激发态的mulliken 原子电荷 怎么看出？ (3/969) sunhaitao 2010-06-05 2010-06-21 17:32:10 by sunhaitao
[Gaussian] 【求助】关于homo-lumo (2/611) maxinyan09 2010-06-21 2010-06-21 15:38:13 by wang0912302
[Gaussian] 【求助】mp2算溶剂单点出错 (0/427) liweiyi198 2010-06-21 2010-06-21 15:32:41 by liweiyi198
[Gaussian] 【求助】Ti的赝势基组 (7/1187) tandz 2010-06-18 2010-06-21 07:48:17 by tandz
11564112/116首页上一页110111112113114115下一页
相关版块跳转
查看