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 106949 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
19059113/191首页上一页111112113114115116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] 英文综述是否需要润色及查重 vmyyds999 2026-01-24 刚刚
[Gaussian] [已完结]关于98和09振荡强度问题 (1/265) huilaoshu999 2013-01-08 2013-03-01 13:15:54 by yongleli
[其他] [已完结]求四川大学在计算模拟研究方向的详细介绍 (8/1125) jiephoebe 2013-02-27 2013-03-01 12:53:18 by yongleli
[Gaussian] [已完结]Gaussian优化NH4Cl出错 (1/455) 张全华 2013-02-28 2013-03-01 11:17:39 by zhou2009
[其他] [已完结]基组 (0/239) cj陈娇 2013-03-01 2013-03-01 11:14:22 by cj陈娇
[Gaussian] [已完结]如图，优化出错 (1/300) 张全华 2013-02-28 2013-03-01 09:02:10 by lishijunzong
[其他] [已完结]相对能 (2/382) ljxzhq88 2013-01-09 2013-02-28 23:57:38 by agent99
[Gaussian] [已完结]光谱出现这种情况应该怎么解释呢？ (0/329) luckyzly 2013-01-17 2013-02-28 22:20:06 by luckyzly
[Gaussian] [已完结]转动常数和NICS的计算 (0/1143) liuzhiguo5708 2013-02-05 2013-02-28 22:17:00 by liuzhiguo5708
[Gaussian] [已完结]percent contribution (0/311) 邵将洋 2013-01-25 2013-02-28 22:16:44 by 邵将洋
[量化新手 ] [已完结]简并态势能面与对称性 (0/325) luqing6879 2013-02-21 2013-02-28 22:15:53 by luqing6879
[Gaussian] 请帮忙看看我计算HOMO LUMO是否正确，谢谢！ (8/1893) xuzhj01 2011-05-19 2013-02-28 16:54:36 by damihu2011
[Gaussian] [已完结]紧急求助 (0/242) wei_99 2013-02-28 2013-02-28 13:05:43 by wei_99
[Gaussian] [已完结]model potential molecular dynamics(MPMD)怎么翻译？ (0/195) woaiyangyang 2013-02-28 2013-02-28 10:52:57 by woaiyangyang
[量化新手 ] [已完结]离子液体结构模拟 (4/1045) ymyznd 2013-02-27 2013-02-28 09:22:23 by ZZU2011
[Gaussian] [已完结]在water中，优化TS总是optimization stopped (6/1427) jiangdafa 2013-02-24 2013-02-28 09:18:33 by ZZU2011
[Gaussian] [已完结]revTPSS (0/709) qingjing99 2013-02-28 2013-02-28 06:48:40 by qingjing99
[Gaussian] [已完结]专家的审稿意见... (1/477) zhoulm338 2013-02-27 2013-02-28 04:07:18 by agent99
[Gaussian] [已完结]Gaussian单机最多能用多少个线程？ (1/972) shengxiang 2013-02-27 2013-02-27 19:47:55 by hairan
[Gaussian] [已完结]M06-2x和DFT-D相比较哪个更好些呢？ (0/800) wangsihang 2013-02-27 2013-02-27 16:57:59 by wangsihang
[Gaussian] [已完结]紧急求助！ (0/204) Captain-Jack 2013-02-27 2013-02-27 13:36:46 by Captain-Jack
[其他] 【求助】tinker程序包中的molecule程序中将原子指定给分子的基本思想是什么 (1/399) liuyusuc 2011-04-13 2013-02-27 13:29:01 by xzz1007
[其他] [已完结]yjcmwgk 视频无法观看了 (1/464) daniell251 2013-02-27 2013-02-27 11:32:18 by gmy1990
[其他] 今天下午写完了初稿，刚才梦见这个论文发表在CPL上了。于是被吓醒了。    ( 1 2 3 ) (26/2193) yjcmwgk 2011-12-11 2013-02-27 05:34:38 by yanrding
[量化新手 ] [已完结]guassview画出杂环 (5/1109) xing19881122 2012-11-08 2013-02-27 05:24:25 by lishijunzong
[Gaussian] [已完结]求助 请问如何用高斯计算动力学直径 (0/436) lyc2007 2013-02-26 2013-02-26 22:07:04 by lyc2007
[Gaussian] [已完结]多重态的HOMO LUMO 能极差的计算，该取哪个值 (5/1269) minmin_0082003 2013-02-25 2013-02-26 15:05:35 by 610354236
[Gaussian] [已完结]请教大家这种构型是怎么建出来的 (7/692) 0502114073 2013-02-24 2013-02-26 14:43:02 by duzhong
[Gaussian] 【求助】求问MP2/6-311++G(d,p) 频率校正因子 (6/1241) mn51 2010-04-17 2013-02-26 12:06:07 by yangwenpeng
[其他] [已完结]n个氢原子中的n个电子的自旋一样不, (3/656) xuemeng111 2013-02-21 2013-02-26 08:27:03 by yanrding
[其他] [已完结]氢原子的某一条谱线的精细结构为什么是两条？ (5/862) xuemeng111 2013-02-21 2013-02-26 01:01:22 by xuemeng111
[Gaussian] [已完结]求助如何做一个cover？ (0/344) Miracle922 2013-02-25 2013-02-25 17:41:13 by Miracle922
[其他] [已完结]氢键问题请教    ( 1 2 ) (17/995) jiji851 2013-02-12 2013-02-25 15:50:54 by jiji851
[其他] [已完结]有没有哪位最近计算机资源空闲 帮忙算写东西 重谢 (0/216) beipiao616 2013-02-25 2013-02-25 12:17:52 by beipiao616
[Multiwfn] [已完结]Multiwfn电子密度等值线图中的数值如何读取 (1/873) xiaoqiu007 2013-02-24 2013-02-25 09:06:31 by sobereva
[其他] 讲个故事 (1/419) yongleli 2013-02-23 2013-02-25 07:37:42 by agent99
[Gaussian] [已完结]有哪位linux服务器装有高斯03 请帮我把几个chk文件转换成fchk格式 (2/722) lixiaocat 2013-02-23 2013-02-24 15:04:45 by jiameiye
[量化图形 ] [已完结]求MACCS指纹图谱的详细介绍 (0/2581) woyaopaocheo 2013-02-24 2013-02-24 14:27:18 by woyaopaocheo
[量化新手 ] [已完结]求银帅的《超级微观物理学基本原理》或《超级微观宇宙万物与宏观调控人类本身》 (0/574) zhaolei1220 2013-02-24 2013-02-24 13:53:07 by zhaolei1220
[其他] [已完结]MD文献中写的溶液的溶度为多少M，M的单位是什么？ (4/974) 阿吉你行 2013-02-22 2013-02-24 12:58:06 by geode
[Gaussian] [已完结]谁能用gaussian帮我算下1,8-桉叶油素的优化结构，不胜感激！ (0/249) 心仪天下 2013-02-24 2013-02-24 09:41:48 by 心仪天下
[Gaussian] [已完结]问一个简单的问计算问题。 (5/711) zongyiyang 2013-02-23 2013-02-23 22:06:11 by zhangmt
[Gaussian] [已完结]什么作用关系导致体系能量减低，作用力变强，请高手们都踩踩，提提可能性 (9/824) 026li 2013-02-18 2013-02-23 16:23:32 by 026li
[Gaussian] [已完结]找过渡态遇到麻烦，求助了 (5/1026) aimonkey 2012-05-27 2013-02-23 06:55:10 by lishijunzong
[Gaussian] [已完结]关于频率计算 (2/382) celine蔡 2013-02-20 2013-02-22 08:29:00 by yanrding
[HyperCh ] [已完结]寻求量化计算的高手长期合作 (4/1147) schl3382 2013-02-21 2013-02-22 06:05:20 by chshengyao
[HyperCh ] [已完结]虚频 过渡态 Hyperchem (1/894) 710925627 2013-02-20 2013-02-21 12:02:49 by lishijunzong
[Gaussian] [已完结]求助，研究离子液体的朋友们，有无知道什么是“体相离子液体”？？谢谢 (0/316) wuyoung 2013-01-21 2013-02-21 09:51:58 by wuyoung
[Gaussian] [已完结]请问已知最大的偶极矩的量级是多少？ (0/888) champion1980 2013-02-15 2013-02-21 09:50:21 by champion1980
[Gaussian] [已完结][关贴]gaussian计算固体分解反应 (0/556) 至秦helen 2013-02-19 2013-02-21 09:49:48 by 至秦helen
[Semi-em ] [已完结]如何将XYZ格式的轨迹文件转化成Z-MATRIX (3/1440) astringent 2013-02-16 2013-02-20 01:50:01 by astringent
[NBO/AIM] [已完结]求助NBO计算Rb, Cs用什么基组？ (2/440) NanoQ8171 2013-02-19 2013-02-19 22:36:14 by xxjiang
[Gaussian] [已完结][关贴]GaussView 显示NBO轨道 (1/1861) daniell251 2013-02-17 2013-02-19 16:21:24 by lishijunzong
[其他] [已完结]理论计算与实验值比较 (3/1957) lizhi8172 2013-02-19 2013-02-19 16:18:54 by artical
[Gaussian] [已完结]用DFT优化时，出现错误 (9/1512) 邵将洋 2013-01-29 2013-02-19 10:04:09 by marson
[Gaussian] [已完结]分析成键类型 (4/1135) 026li 2013-02-14 2013-02-18 09:07:20 by 026li
[其他] [已完结]怎么计算化合物半导体的电子亲和能，画能带图用。 (0/1111) fyjf 2013-02-17 2013-02-17 18:48:39 by fyjf
[量化图形 ] [已完结]如何用gaussview看gaussian对分子构型的优化过程？？？？ (1/5893) f9072 2013-02-14 2013-02-16 09:58:16 by 六世之爱
[Gaussian] [已完结]GAUSSIAN计算语法错误 (7/3560) 可米kemi 2011-11-18 2013-02-16 04:14:07 by alanzy9
[Molpro/ ] [已完结]【新手求助】出现了RHF不收敛的情况。需要用到 ignore_error这个命令 (3/1512) lihao_1990 2012-11-29 2013-02-14 18:03:02 by kennstorm
[量化图形 ] [已完结]求问拉普拉斯电荷分布（laplacian of the electron density）的作图方法 (3/738) LinaInverse 2012-03-27 2013-02-14 10:16:19 by LinaInverse
[Gaussian] [已完结]请问IRC跑出来的反应物与优化的反应物不同怎么办？ (4/1485) schalke 2013-02-12 2013-02-14 09:08:29 by lihe_m9
[量化图形 ] [已完结]请问这种图是用什么软件画的? (7/1630) wanghanlu 2013-01-05 2013-02-10 22:51:53 by jctyp1212
[Gaussian] [已完结]MP2优化总不收敛 与什么好办法吗 (6/609) lixiaona158 2013-02-05 2013-02-08 15:57:40 by mlanqiang
[Gaussian] Pd（100）吸附 CO G09 (6/885) 026li 2013-02-05 2013-02-07 08:41:57 by 026li
[量化新手 ] [已完结]请问为什么没有发现关于分子筛膜的相关理论计算研究呢？ (2/446) yangyanwen9 2012-09-21 2013-02-06 18:34:51 by yanrding
[Gaussian] [已完结]高斯计算使用cpu的问题 (1/1315) kingleaves 2013-01-16 2013-02-06 08:53:38 by weiyin1977
[量化新手 ] [已完结]关于分子轨道对称性的描述 (5/1120) yeliya201 2013-01-29 2013-02-06 03:34:45 by virtualzx
[Gaussian] zeolite DFT adsorption (评阅+5) (4/938) 026li 2013-02-04 2013-02-05 13:39:51 by 026li
[Gaussian] [已完结]HMCM22簇模型 (1/333) wangsihang 2012-12-10 2013-02-05 13:25:51 by 026li
[Gaussian] 【求助】如何判断分子轨道是由各个原子的哪个轨道形成的    ( 1 2 ) (11/2548) shinee 2010-07-02 2013-02-03 21:48:42 by ZJboy
[Gaussian] [已完结]gaussian优化后得到的log文件为何无法得到红外光谱曲线？ (2/481) lorna639 2013-02-02 2013-02-03 15:27:03 by lorna639
[其他] [已完结]怎么计算气体分子的动力学直径？ (0/1428) qiandaidai 2012-12-27 2013-02-03 14:28:47 by qiandaidai
[Gaussian] [已完结]请教局域频率计算 (0/269) liudiwen 2013-01-25 2013-02-03 14:28:09 by liudiwen
[Gaussian] [已完结]计算CD求助 (0/247) 齐君 2013-01-06 2013-02-03 11:09:38 by 齐君
[Gaussian] [已完结]阿伦尼乌斯公式求速率常数K (5/5690) 1160193784 2012-10-31 2013-02-02 14:06:21 by arsc
[量化图形 ] [已完结]molekle看频率 (1/433) ymyznd 2013-01-18 2013-02-01 22:48:37 by ahehyh
[Gaussian] [已完结]利用Gview如何分开设置基组？ (3/538) wangsihang 2013-01-31 2013-02-01 21:20:35 by gengle
[Gaussian] 【求助】TD计算吸收光谱的最大吸收波长？ (5/1889) sunhaitao 2010-11-16 2013-02-01 14:11:33 by iamlongwei
[量化新手 ] [已完结]为什么HF方程推导的过程中没有要求单粒子态归一？ (2/566) ptf6 2013-01-18 2013-01-31 23:31:55 by ptf6
[Gaussian] [已完结]计算自由能 (1/812) xpz0216 2013-01-24 2013-01-31 16:58:01 by manester52
[Gaussian] [已完结]l301出错：Consistency failure #1 in Separa. (2/1377) wucx1234 2013-01-31 2013-01-31 13:26:01 by wucx1234
[量化新手 ] [已完结]如何求STO的三中心和四中心积分？ (1/918) ptf6 2013-01-05 2013-01-31 11:58:24 by beefly
[Gaussian] [已完结]速率常数单位换算 cm3.molecule-1.s-1 cm3.mol-1.s-1 (1/6573) lixiaocat 2013-01-29 2013-01-31 11:13:46 by 467266420
[Gaussian] CI (1/775) sujialing 2013-01-14 2013-01-31 11:08:17 by 月雨风扬
[Molpro/ ] [已完结]molpro运行错误 (1/712) sunxueli87 2013-01-12 2013-01-31 09:31:25 by qqqxiaoshu
[其他] [已完结]Handbook of Atomic Data谁有？ (1/342) luckyzly 2013-01-18 2013-01-31 09:11:50 by nwwolfchj
[Gaussian] [已完结]gaussian预测的红外图谱 (1/563) zhulty 2013-01-30 2013-01-31 08:07:36 by lishijunzong
[Gaussian] [已完结]gaussian高手请进 (1/620) zhulty 2013-01-30 2013-01-30 19:13:05 by xjyuefan
[Gaussian] [已完结]IRC出错~求解，急！    ( 1 2 ) (14/1851) 华丽丽19605 2013-01-28 2013-01-30 12:57:38 by meteoric30
[Gaussian] [已完结]求助简单的量子化学计算 (0/401) yutianlly 2013-01-06 2013-01-30 11:03:16 by yutianlly
[Gaussian] [已完结]Ti-HMS和V-HMS，这是一种什么样的结构，求助立体空间结构 (0/337) wanghanlu 2013-01-26 2013-01-30 10:59:49 by wanghanlu
[Gaussian] [已完结]请教振动耦合计算 (0/495) liudiwen 2013-01-25 2013-01-30 10:59:36 by liudiwen
[其他] [已完结][关贴]求助Kyplot软件安装文件！ (2/839) luxtal 2013-01-29 2013-01-30 09:54:08 by luxtal
[Gaussian] [已完结][关贴]求助，用TDDFT的方法计算算圆二色谱，出错，正确的输入 (2/457) liweiyi123456 2013-01-15 2013-01-30 09:30:32 by liweiyi123456
[Gaussian] [已完结]计算重组能 (3/571) yxk8712 2011-07-11 2013-01-30 08:09:54 by iamlongwei
[Gaussian] 【讨论】请教各位，算重组能时，有一个中性态的离子态能量，这个能量是怎么算的？谢谢 (4/952) huixia2010 2010-07-06 2013-01-30 08:02:06 by iamlongwei
[Gaussian] [已完结]如何定义分子振动温度？ (1/945) luosizuo 2013-01-14 2013-01-29 10:15:44 by luosizuo
[其他] [已完结]Makromol. Chem (0/607) tanwanbaobao 2013-01-14 2013-01-29 10:15:17 by tanwanbaobao
[Gaussian] [已完结]HOMO/LUMO转化为标准氢电极电势 (3/3139) 一刀飘雪 2013-01-13 2013-01-29 10:13:08 by 一刀飘雪
[Gaussian] [已完结]求助 亲电反应基组选择 (2/350) mamafanfan 2013-01-10 2013-01-29 09:37:40 by quantumor
19059113/191首页上一页111112113114115116下一页
相关版块跳转
查看