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 订阅

管理团队 (金币库 106963 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86
10%最高出勤率

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
19073161/191首页上一页159160161162163164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] 各位基础老师们，看完中央《从严治党》的决定后，对学术界更加有信心了吧 iaeyuan 2026-11-03 刚刚
[Gaussian] [专家] [已完结]为什么C60是n型半导体而不是p型半导体 (0/1763) ggdh 2011-05-09 2011-05-18 14:33:31 by ggdh
[Gaussian] [已完结]铁氧卟啉中的铁是几价，整个分子的多重度是多少 (0/937) zhulty 2011-05-09 2011-05-18 14:33:17 by zhulty
[Gaussian] [已完结]求助：第一超极化率β (0/455) liangshash 2011-05-18 2011-05-18 11:38:38 by liangshash
[量化图形 ] 【求助】鬼原子 (7/1586) zhaoxia2501 2010-06-28 2011-05-18 09:18:08 by liuzhengjun0427
[Gaussian] [已完结]au . esu单位转换问题 (1/1065) cloudyfrog 2011-05-09 2011-05-17 20:24:46 by nanasj
[其他] 版主牛X (6/1114) quantumor 2011-05-17 2011-05-17 18:57:15 by youzhizhe
[Gaussian] 如何判断自己用的高斯软件是32位的还是64位的？ (12/3841) lorna639 2011-05-14 2011-05-17 17:07:10 by abdoman
[Gaussian] [已完结]Gaussian计算完毕，out文件打开后发现有些化学键消失了 (2/3447) blackfish688 2011-05-17 2011-05-17 16:18:22 by hexinchem
[Gaussian] 一个关于BSSE校正的问题 (8/1853) liuzhengjun0427 2011-05-14 2011-05-17 14:31:31 by crystal_wang_82
[Gaussian] [已完结]Gaussian09 能做 把单独一个分子放在盒子中的PBC计算吗 (1/973) mjjwhs 2011-05-14 2011-05-17 14:26:54 by liyuanhe211
[Gaussian] [已完结]用Gussian09 .mp2/aug-ccpvqz算氢分子离子的频率出错 (8/2366) zq5536 2011-05-15 2011-05-17 10:50:05 by hairan
[Gaussian] [已完结]怎样加快ONIOM计算的速度 (6/1631) huying15 2011-05-15 2011-05-17 10:42:28 by huying15
[Gaussian] [已完结]虚频消除后还需要在进行优化计算么？ (5/1351) 小白如水 2011-05-15 2011-05-17 10:28:32 by 小白如水
[Gaussian] [已完结]Gaussveiw中如何显示Scan的三维图？（PES） (0/440) liyuanhe211 2011-05-17 2011-05-17 09:30:40 by liyuanhe211
[Gamess/ ] 请教如何继续中断的gamess计算 (5/1388) zbb9356 2011-05-06 2011-05-17 01:14:27 by galaxyqtm
[Gaussian] [已完结]求助一个关于电脑知识的问题    ( 1 2 ) (12/1310) zhulty 2011-05-14 2011-05-16 22:32:51 by mchen10
[Gaussian] [已完结]限制开壳层计算单电能出错    ( 1 2 ) (10/3444) gtolv8688 2011-05-14 2011-05-16 21:29:41 by gtolv8688
[Gaussian] 一个关于gaussian坐标的问题 (3/1077) liuzhengjun0427 2011-05-16 2011-05-16 19:42:54 by liuzhengjun0427
[Gaussian] [已完结]开壳层体系自旋破损 (2/567) 求学者@凤子 2011-05-16 2011-05-16 19:11:28 by 求学者@凤子
[Gaussian] [已完结]out里的分子结构转入新的.gjf，应复制哪一部分作为新的分子结构说明？ (4/1262) liyuanhe211 2011-05-16 2011-05-16 15:52:39 by xj544
[版务] [关贴]数月没给专家+版主发福利了！刚向山羊要了点经费，发工资！鼓励量化版的专家+版主 (1/439) heyo_123 2011-05-16 2011-05-16 15:39:30 by gmy1990
[量化新手 ] 【求助】一个关于ZnO的论文中的术语的问题 (1/390) chaoma95 2011-03-01 2011-05-16 11:02:00 by lwrobinson
[Molpro/ ] 【求助】CISD 计算相互作用能为什么是正值？谢谢 (7/2274) feition2008 2010-07-04 2011-05-16 10:56:16 by ronnie5031
[Gaussian] [已完结]轨道有问号，消除不了 (6/1367) dreamyeye 2011-05-14 2011-05-16 08:42:02 by coolrainbow
[其他] [关贴]跟帖捐金币，每个回帖捐赠金币十个。    ( 1 2 ) (50/4066) cenwanglai 2011-05-14 2011-05-15 22:24:13 by gmy1990
[量化新手 ] [已完结]新手，问个有关量化学习流程的问题，大哥大姐们帮帮我    ( 1 2 3 4 ) (评阅+2) (金币≥19)(31/225) 西西很可怜 2011-05-13 2011-05-15 20:59:07 by 西西很可怜
[其他] [已完结]求量化计算软件DV-Xa    ( 1 2 ) (评阅-150) (12/2610) sharper56 2011-05-11 2011-05-15 19:44:35 by sharper56
[Gamess/ ] [已完结]Gamess-NEDA结果求助... (7/2058) 亍寞 2011-05-12 2011-05-15 14:30:20 by 亍寞
[Gaussian] [已完结]计算中的振动分析干什么用 (2/1506) liull12050 2011-05-15 2011-05-15 13:40:21 by zhangmt
[其他] [已完结]N,N-bis(4-bromobutyl)-4-nitrobenzenamine (金币≥1)(3/57) cloudyfrog 2011-05-14 2011-05-15 13:09:49 by xslin810908
[Gaussian] [已完结]AIM分析求助 (5/1315) ww1987 2011-05-03 2011-05-15 00:15:07 by ww1987
[Gaussian] 【求助】过渡金属催化 三苯基磷配体 (7/2070) husnjls 2010-10-08 2011-05-14 15:26:48 by chzhyyxh
[量化新手 ] 关于Gaussian的TDDFT各项贡献的系数平方和不为0.5的疑惑 (0/384) andyO5O6 2011-05-12 2011-05-14 11:54:29 by andyO5O6
[Gaussian] [已完结]gauss view 4.0自定义分子片断 (0/1116) wutongshun 2011-05-13 2011-05-14 11:54:06 by wutongshun
[Gaussian] [已完结]高斯如何进行交换函的计算 (4/925) x7511413 2011-05-12 2011-05-14 08:51:06 by x7511413
[Gaussian] 审稿建议,帮忙看看!    ( 1 2 ) (14/2408) zhficcas 2011-05-10 2011-05-14 06:17:49 by zhficcas
[Gaussian] [已完结]那位大侠指导下如何利用Gaussian计算过渡态 (7/2222) wsyfenglang 2011-05-05 2011-05-13 22:32:53 by wsyfenglang
[Gaussian] 用高斯计算，想买一台小型服务器自家用，请大家帮忙参考 (5/2209) lorna639 2011-05-12 2011-05-13 22:31:52 by hairan
[Gaussian] [已完结]氢转移，si，ge基团转移 (0/274) wslnwzj 2011-05-13 2011-05-13 21:38:42 by wslnwzj
[Gaussian] [已完结]高斯view中一个5边形的12面体怎么画，大家指导一下。自学的高斯。 (1/979) yifengyejin 2011-05-13 2011-05-13 21:01:25 by gmy1990
[Gaussian] [已完结]求GaussView 5 Linux x64~~（没有的话4或者3也都可以） (1/639) liyuanhe211 2011-05-13 2011-05-13 19:28:35 by wntc
[Gaussian] [已完结]求GaussianView4.1.2安装文件及相应密码 (0/391) xiguatailan 2011-05-11 2011-05-13 16:30:47 by xiguatailan
[Gaussian] [已完结]能隙 (0/309) zml2009 2011-05-13 2011-05-13 16:24:32 by zml2009
[Gaussian] [已完结]高斯view中，两个8边形的面是平行 的，但是怎么调节成能够完全重合的那种平行？ (7/1654) yifengyejin 2011-05-09 2011-05-13 14:24:31 by yongma2008
[Gaussian] [已完结]关于TD计算结果的描述 (2/667) yjcmwgk 2011-05-12 2011-05-13 14:13:18 by richen0564
[量化图形 ] [已完结]Gaussview画出的轨道图对金属的内层轨道或者外层轨道的贡献显示不出来！ (5/2681) crystal0714 2011-05-10 2011-05-13 12:06:52 by crystal0714
[其他] [已完结]想学习量化计算，请求指导 (3/2220) tanya 2011-05-13 2011-05-13 11:45:12 by yjcmwgk
[ADF/Dal ] 【求助】如何在ADF程序中完成这样的输入命令 (8/1567) yap1985 2010-04-01 2011-05-13 09:13:14 by slay3
[Gaussian] [已完结]请问优化两层相同的分子用什么方法？（两层分子有pi-pi作用） (5/814) proton00 2011-05-12 2011-05-13 07:24:46 by zhou2009
[其他] [专家] 这个世界上，油不让人放心，奶不让人放心，就连CCSD(T)也不让人放心 (8/2004) beefly 2011-05-11 2011-05-12 22:47:48 by scelab
[Gaussian] [已完结]优化激发态结构出错 (1/700) alexander8108 2011-05-12 2011-05-12 20:51:42 by emmaxue
[Gaussian] [已完结]构型优化失败1502 (2/830) ytwen 2011-05-12 2011-05-12 20:48:48 by 亍寞
[Gaussian] [已完结]gaussian优化完成弹出如下错误 (1/567) zchch900 2011-05-12 2011-05-12 17:49:56 by zhficcas
[Gaussian] [已完结]请教有没有免费的同gaussian一样的软件 (6/2706) shuo2008 2011-05-09 2011-05-12 16:16:16 by 375642546
[Gaussian] [已完结]restart时小基组换大基组错误 (5/1213) burwoad 2011-04-25 2011-05-12 15:03:40 by burwoad
[Gaussian] [专家] 【原创】做重元素post－HF计算的注意了，Gaussian的一个BUG！ (6/2009) beefly 2011-04-13 2011-05-12 12:19:03 by yongleli
[Gaussian] [已完结][求助]高斯运行计算频率老是出错 (2/1000) xuliang4423 2011-05-11 2011-05-12 10:08:06 by xuliang4423
[Gaussian] 【求助】opt=QST2输入方法 (10/2964) gldou 2011-04-02 2011-05-12 09:02:31 by gldou
[Molpro/ ] [已完结]关于Molpro自旋轨道耦合输出的问题 (9/3342) physics7778 2011-05-04 2011-05-12 08:39:27 by physics7778
[其他] 电子激发 (金币≥1)(1/72) 撒哈拉的精彩 2011-05-10 2011-05-11 23:25:33 by liqx
[Gaussian] [已完结]用gaussian计算丙烷的标准生成热，结果与实验值相差很大，盼高手指导。 (7/2827) llwwdxqgs 2011-05-07 2011-05-11 23:21:39 by mchen10
[Gaussian] [已完结]Gaussian03W在WINDOWS下运行是不是很不稳定？ (0/691) XYLF 2011-05-11 2011-05-11 21:53:38 by XYLF
[Gaussian] [已完结]优化时该图能否说明能量振荡吗？ (1/429) yanghua0378 2011-05-11 2011-05-11 15:49:38 by zhangmt
[Gaussian] [已完结]求助GaussView画出青霉素钠后的计算路径 (0/365) lzy0742618 2011-05-11 2011-05-11 11:18:07 by lzy0742618
[Gaussian] [已完结]gaussian批处理文件中CPU和内存的设置 (金币≥1)(6/207) ytwen 2011-05-06 2011-05-11 10:05:48 by boylc789
[Gaussian] [已完结]高斯软件 超级化率 (金币≥1)(1/100) cloudyfrog 2011-05-10 2011-05-11 10:05:21 by xieyujia
[SAPT/AO ] [已完结]请问大家用什么软件分析poav (0/1835) grape_0805 2011-05-11 2011-05-11 09:49:26 by grape_0805
[Gaussian] [已完结]有关过渡态计算 (2/894) cwdong8309 2011-05-05 2011-05-11 09:25:57 by wenxianliu
[Gaussian] [已完结]几何构型优化 后三项收敛 然后报错 (金币≥1)(2/96) lqj111 2011-05-10 2011-05-11 09:16:50 by wenxianliu
[Gaussian] [已完结]悬赏：求教一个分子的构型 (5/1013) hunanren7868 2011-05-11 2011-05-11 08:55:07 by hunanren7868
[量化新手 ] [已完结]用gaussian 优化一个带有未配对的电子 (2/542) ywhl 2011-05-05 2011-05-11 08:42:44 by liyuanhe211
[Linux应 ] [已完结]linux系统下文件无法粘贴 (5/1593) gmy1990 2011-05-06 2011-05-11 08:36:01 by gmy1990
[Gaussian] 【求助】重金：过渡态，三个虚频！ (19/3734) lizhfe2003 2011-04-17 2011-05-10 21:05:57 by liyuanhe211
[Gaussian] [已完结]四参数速率表达式与三参数的区别？ (金币≥50)(0/17) renhe998 2011-05-10 2011-05-10 20:28:55 by renhe998
[Gaussian] [已完结]指定UAHF溶剂半径时，过渡态能垒偏低 (2/894) 学员qShzkM 2011-05-09 2011-05-10 16:42:03 by 我的未来bsm
[其他] 如何突破做计算化学的瓶颈？ (3/1123) sealanlan 2011-05-09 2011-05-10 16:39:46 by sealanlan
[Gaussian] [已完结]环丁二烯二价正离子的优化虚频 (7/2001) 亍寞 2011-05-09 2011-05-10 16:34:05 by 亍寞
[Gaussian] [已完结]CIS输入命令 (0/851) zhaolei1696 2011-05-10 2011-05-10 09:59:58 by zhaolei1696
[Gaussian] 【求助】关于优化时出现断键的现象 (7/1785) fegnzaixie 2010-07-18 2011-05-10 09:01:25 by invincibly
[Gaussian] [已完结][关贴]如何计算 quasi fermi level (评阅+8) (2/784) tandz 2011-05-09 2011-05-10 08:26:12 by tandz
[Gaussian] 【火大】Gaussian的Cubegen命令中Laplacian选项是bug。原因找到了 (评阅+3) (3/2044) yjcmwgk 2011-04-15 2011-05-09 19:50:27 by boylc789
[其他] 【讨论】北师大和清华的量化专业哪个好 (6/1603) zmcommon 2011-03-18 2011-05-09 19:49:48 by xuexs
[其他] 关于我发的“Fortran被科学家抛弃了？” (评阅+2) (4/1601) coolrainbow 2011-05-09 2011-05-09 18:40:23 by shimmer28
[其他] [已完结]求腺嘌呤气相和液相中的吸收光谱 (金币≥6)(2/30) leigang812 2011-05-09 2011-05-09 15:30:14 by gmy1990
[Gaussian] [已完结][关贴]想把GVIEW里面过渡态的振动动画用PPT播放，请教如何做？ (5/2057) 奔鲨 2011-05-05 2011-05-09 14:58:28 by 奔鲨
[其他] Fortran被科学家抛弃了？ (4/1661) coolrainbow 2011-05-06 2011-05-09 14:43:44 by wushidi
[量化图形 ] 多谢各位耐心解答 (0/335) nybz1986lizi 2011-05-09 2011-05-09 14:17:46 by nybz1986lizi
[Gaussian] 用gaussian计算丙烷的标准生成热，结果与实验值相差很大，盼高手指导。 (1/641) llwwdxqgs 2011-05-07 2011-05-09 11:04:46 by chiweijie
[个人文集] 【gchcaj个人文集】浅谈Orca计算BSSE校正 (5/3162) ghcacj 2011-05-06 2011-05-09 10:56:50 by green1986
[Gaussian] [已完结]18-Crown-6-6-31g-calcfc-reopt.gjf（b3lyp/6-31+g** 5d opt）求助 (7/1334) zhulty 2011-05-06 2011-05-09 10:49:47 by fichte
[Gaussian] [已完结]关于激发态的频率计算问题 (2/779) bingdieduwu 2011-05-09 2011-05-09 10:20:47 by bingdieduwu
[Gaussian] Gaussian计算的随机性    ( 1 2 ) (15/4837) lpsdu 2011-05-05 2011-05-08 18:04:04 by boylc789
[Gaussian] [已完结]理论计算文章翻译求助 (1/645) x7511413 2011-05-08 2011-05-08 10:38:05 by lihb734
[Gaussian] [已完结]自旋密度图 (0/654) zml2009 2011-05-08 2011-05-08 10:19:14 by zml2009
[Gaussian] [已完结]弱相互作用求助 (5/1598) 亍寞 2011-05-05 2011-05-08 07:46:15 by 亍寞
[Gaussian] 能隙的计算 (0/3214) lixf 2011-05-07 2011-05-07 18:00:42 by lixf
[Gaussian] [已完结]算离子势和亲核势 (2/874) 梦623 2011-05-05 2011-05-07 16:44:31 by lixf
[Gamess/ ] [已完结]求助：QChem软件咨询 (1/1439) lihb734 2011-05-06 2011-05-06 22:42:35 by richen0564
[Gaussian] [已完结]金属-金属键：σ-键和π-键 (9/2569) zhaoyxcas 2011-05-06 2011-05-06 21:39:35 by zhaoyxcas
[Gaussian] [已完结]关于优化激发态小虚频的消除 (金币≥5)(9/146) bingdieduwu 2011-05-04 2011-05-06 19:57:10 by bingdieduwu
19073161/191首页上一页159160161162163164下一页
相关版块跳转
查看