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 » HyperChem/NWChem 订阅

管理团队 (金币库 106923 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

QC强帖 牛人榜 总排行 7日排行 30日排行 90日排行

版块说明

  • 计算模拟区：   |--------第一性原理
                          |--------量 子 化 学
                          |--------计 算 模 拟
                          |--------分 子 模 拟
                          |--------仿 真 模 拟
                          |--------程 序 语 言
                          |--------RCS编辑部                    欢迎访问计算模拟区各个板块，讨论学术问题
    • 1461/212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] 溴的反应液脱色 18232227466 2026-01-17 刚刚
    [HyperCh ] [已完结]Hyperchem如何设置可以模拟分子键的断裂啊 (3/1304) 赵善辉 2015-06-15 2022-10-11 12:49:00 by 1531014481
    [HyperCh ] 利用HyperChem软件计算LOMO和HOMO的能量值 18 (0/815) ch~无问西东 2020-07-09 2020-07-09 16:42:24 by ch~无问西东
    [HyperCh ] [已完结][关贴]软件 (0/1362) 我是小药人 2020-06-05 2020-06-05 14:33:12 by 我是小药人
    [HyperCh ] [已完结][关贴]求hyperchem安装包一份 (1/850) yc4789 2020-05-06 2020-05-06 22:03:42 by paramecium86
    [HyperCh ] [已完结]哪位可以给我提供下丙烯和1-丁烯的双键的键能和键长，谢谢！ (1/1412) hdondping 2019-10-09 2019-10-10 19:06:24 by beefly
    [HyperCh ] [已完结]请问哪里有编译好的NWChem6.5    ( 1 2 3 ) (24/2117) lastzealot 2015-09-12 2019-08-23 10:10:35 by 蒲公英花
    [HyperCh ] [已完结]新入手小白求助NWchem (6/1843) mituoda 2018-01-24 2019-08-23 10:09:35 by 蒲公英花
    [HyperCh ] [已完结]苯甲酸键解离能 (0/680) pickom 2019-06-04 2019-06-04 08:31:11 by pickom
    [HyperCh ] [已完结]求助nwchem输入文件反应物A的频率停住是哪里出错 (1/596) FZTHC 2019-03-31 2019-03-31 08:51:53 by FZTHC
    [HyperCh ] [已完结]为什么结构式从Chemdraw导入hyperchem算偶极矩，每次结果都不同 (1/2103) 630894887 2017-10-26 2018-11-30 06:34:29 by 金属大师
    [HyperCh ] [已完结]开壳层体系怎么确保波函数收敛到最低的唯一 的波函数上 (0/674) lilytllw 2018-10-19 2018-10-19 09:42:21 by lilytllw
    [HyperCh ] [已完结]求助hyperchem sofeware 安装问题 (8/2326) 任创 2011-07-12 2018-07-24 15:01:43 by 2310358809
    [HyperCh ] [已完结]请教Hyperchem的操作，大侠进，急急急！！！ (7/2617) bjxyin2012 2016-03-06 2018-06-30 12:34:37 by 逐梦的心
    [HyperCh ] 用nwchem的同学交流一下 (0/539) 爱到我了 2018-04-18 2018-04-18 12:18:12 by 爱到我了
    [HyperCh ] [已完结]NWchem中只能对原子的xyz同时固定吗？ (1/694) cenwanglai 2012-11-08 2018-04-18 11:28:43 by 爱到我了
    [HyperCh ] [已完结]CDFT输入文件出错 (2/917) Atmoschem 2017-06-07 2018-04-18 11:09:16 by 爱到我了
    [HyperCh ] nwchem求助。。 (2/928) MaJesTySA 2018-01-10 2018-02-28 19:45:07 by 星缘阿巴查
    [HyperCh ] Windows版NWChem 6.6 (32位并行版） (3/1501) souledge 2016-11-12 2018-01-20 15:27:44 by souledge
    [HyperCh ] 请教如何用HyperChem画苯环和石墨烯的离域大π键 (8/3553) xqtian 2012-12-01 2017-11-28 11:36:48 by jingson
    [HyperCh ] [已完结]用hyperchem计算出的偶极矩，括号里面显示的是什么呢？ (4/1046) 630894887 2017-09-06 2017-09-10 10:55:22 by 630894887
    [HyperCh ] [已完结]原子轨道 (1/697) 叮叮咚00 2017-07-21 2017-07-22 10:12:30 by zhou2009
    [HyperCh ] [已完结]HyperChem如何加大可用内存 (6/1363) t13340033021 2012-06-30 2017-05-22 06:44:09 by dfjk-123
    [HyperCh ] [已完结]NWChem一个例子，求解释 (1/1562) lrlrwu 2012-10-24 2017-05-22 06:43:36 by dfjk-123
    [HyperCh ] [已完结]求分子轨道可视化软件 (2/1134) young1216 2012-07-26 2017-05-22 06:43:26 by dfjk-123
    [HyperCh ] [已完结]There is no explanation about the function of the used cord. (1/545) janet466158 2013-01-19 2017-05-22 06:43:16 by dfjk-123
    [HyperCh ] [已完结]NWChem中关于外加点电荷bq的几个问题 (3/766) 拍拍熊出隐刀 2015-04-07 2017-05-22 06:42:48 by dfjk-123
    [HyperCh ] [已完结]新手入门，刚接触量子化学，有很多初级问题，求引路 (3/1429) s1g2k3 2015-06-30 2017-05-22 06:42:36 by dfjk-123
    [HyperCh ] [已完结]我最近用NWchem软件，会加长方体盒子，请问有人知道怎样加菱形12面体吗？ (2/862) L傻丫头 2015-12-12 2017-05-22 06:40:24 by dfjk-123
    [HyperCh ] [已完结]HyperChem怎么模拟主客体分子之间的氢键 (1/955) fengspring 2015-08-04 2017-04-14 14:45:53 by 浅浅_蓝色
    [HyperCh ] 【求助】输出文件怎么看 (4/1923) paopao7278 2010-05-19 2017-03-14 19:09:28 by H黄小胖
    [HyperCh ] [已完结]hyperchem中zindo/s计算吸收光谱的问题 (3/872) sjc947440689 2013-04-11 2016-12-19 13:56:30 by 如来9565
    [HyperCh ] [已完结][关贴]问题一：入坑hyperchem，聚乙二醇怎么画？ (5/1309) 笑靥千秋 2016-05-17 2016-06-01 08:29:48 by 不取俗名
    [HyperCh ] Hyperchem搜索构象的问题 (2/1033) 111222000 2013-08-21 2016-03-26 23:21:52 by aydchp
    [HyperCh ] [已完结]各位高手帮忙，为什么Hyperchem 从头算法进行单点计算，每到一半就提示gauss崩溃啊 (1/635) wheat1979 2016-02-10 2016-03-11 20:51:03 by janet466158
    [HyperCh ] HyperChem.v8.0.10 (19/6146) vflash 2011-12-27 2016-02-15 13:17:16 by 远志小草
    [HyperCh ] [已完结]构象搜索结果如何分析? (5/1298) HPLC2008 2015-12-02 2016-01-27 23:43:53 by HPLC2008
    [HyperCh ] [已完结]求助！！！ (0/343) L傻丫头 2015-12-11 2015-12-11 10:13:17 by L傻丫头
    [HyperCh ] [已完结]如何将基组中的球坐标转化为笛卡尔坐标 (5/1920) USPeng 2015-12-03 2015-12-07 12:12:26 by luqing6879
    [HyperCh ] [已完结]求助,计算单电能时中断,如何接着计算,急!!!!!! (0/484) oliverwuwei 2015-10-22 2015-10-22 22:36:42 by oliverwuwei
    [HyperCh ] [已完结][关贴]用HyperChem8.0做构象搜索? (2/1159) oliverwuwei 2015-10-06 2015-10-07 10:46:44 by jimsmart
    [HyperCh ] [关贴]用Hyperchem能计算电离能，质子亲和能吗？ (0/500) 小丁子113 2015-10-02 2015-10-02 22:23:32 by 小丁子113
    [HyperCh ] [已完结][关贴]请问谁用过nwchem？这个软件用起来方便吗？ (1/1329) lastzealot 2015-09-12 2015-09-13 11:30:06 by lastzealot
    [HyperCh ] [已完结]如何求解反应物与产物间的耦合常数VRP (0/373) 馨萧 2015-07-21 2015-07-21 15:05:47 by 馨萧
    [HyperCh ] ubuntu14.04编译Nwchem6.5步骤（亲测成功） (5/1424) Mikasa_zly 2015-05-21 2015-05-26 13:03:36 by Mikasa_zly
    [HyperCh ] .hin文件数字的都代表了什么 (0/1203) liruzhen 2015-05-19 2015-05-19 16:54:31 by liruzhen
    [HyperCh ] [已完结]计算染料分子的表面积 (0/771) hl11801909 2015-05-18 2015-05-18 14:48:24 by hl11801909
    [HyperCh ] [已完结]力场设置里面的 Dielectric(Epsilon)是什么意思？具体问题如下！ (0/1883) liangh36 2015-05-16 2015-05-16 17:40:42 by liangh36
    [HyperCh ] [已完结]求助用hyperchem进行构象搜索的问题    ( 1 2 ) (10/3146) kongfandong 2013-05-23 2015-02-15 10:53:33 by 砂纸
    [HyperCh ] [已完结]HyperChem 8.0.9 (3/1103) gulongjushi 2013-05-01 2014-12-23 14:26:23 by gulongjushi
    [HyperCh ] [已完结]用Hyperchem提示 the slater exponent of s orbital is less than or equal to zero. (0/1235) chuanmi 2014-10-13 2014-10-13 10:51:05 by chuanmi
    [HyperCh ] [已完结]spin orbit ECP计算，输入文件怎么写？ (5/1286) haoguoyu 2014-07-06 2014-07-07 09:06:41 by jiangning198511
    [HyperCh ] 【讨论】贝塔——环糊精结构优化时发生变形    ( 1 2 ) (11/2706) gjj09 2010-07-15 2014-06-23 18:19:54 by huyingdamon
    [HyperCh ] [已完结]用hyperchem构象搜索问题。 (1/1612) airqm7233528 2014-05-27 2014-06-18 16:08:04 by qdykswang
    [HyperCh ] [已完结]怎样把MS中的结构导入到hyperchem (2/842) linbin1990 2014-04-18 2014-04-18 10:57:30 by linbin1990
    [HyperCh ] [已完结]如何用hyperchem计算一个化合物分子的Ehomo和Elumo？ (0/783) 可心jasmine 2013-12-27 2013-12-29 08:50:32 by 可心jasmine
    [HyperCh ] [已完结]用HyperChem 画过渡态时原子间的键长 (0/1214) 189眼泪知道 2013-10-21 2013-10-21 08:54:14 by 189眼泪知道
    [HyperCh ] [已完结]急求解电子云密度和静电势图在物理意义上的区别 (2/2985) force-79469 2013-10-07 2013-10-07 21:35:14 by force-79469
    [HyperCh ] HyperChem搜索能量最低构象 (2/991) 111222000 2013-08-20 2013-08-23 12:13:26 by 111222000
    [HyperCh ] [已完结]NWChem 如何单机多核心并行 (9/1768) wangth0921 2012-02-10 2013-08-15 14:44:43 by jkfdhgsk
    [HyperCh ] [已完结]使用编译好的nwchem6.0，出现command not found。 (6/1177) hee_csu 2013-08-13 2013-08-15 11:59:43 by hee_csu
    [HyperCh ] [已完结]NWchem编译出错 (6/1918) yangfan0818 2013-03-26 2013-06-20 14:03:55 by 随风奔驰1018
    [HyperCh ] HyperChem计算原子电荷分布 (6/1778) muxy19870703 2011-11-14 2013-05-27 11:00:50 by yangyanwen9
    [HyperCh ] [已完结]HyperChem中如何以球、棍的形式显示原子 (5/2344) xqtian 2012-12-12 2013-05-21 07:30:42 by 2011xiaona
    [HyperCh ] [已完结]如何设置参数使NEB方法寻找的路径达到收敛 (1/854) wangcui2011 2013-05-04 2013-05-04 11:56:49 by yanrding
    [HyperCh ] [已完结][关贴]nwchem可以在win7 32位的操作系统下编译吗？ (0/390) yaochuang 2013-04-16 2013-04-16 09:17:51 by yaochuang
    [HyperCh ] [已完结]请教hyperchem调用gaussview和Spartan格式问题 (1/904) tongling921 2012-03-06 2013-03-31 06:51:37 by sjc947440689
    [HyperCh ] [已完结]hyperchem中的orbital不可用，怎么解决 (0/560) 代号X 2013-03-27 2013-03-27 12:35:37 by 代号X
    [HyperCh ] [已完结]"0: Deviation too large for solvent ..." in free energy calculation (0/689) wangcui2011 2013-03-15 2013-03-15 10:50:22 by wangcui2011
    [HyperCh ] [已完结]寻求量化计算的高手长期合作 (4/1136) schl3382 2013-02-21 2013-02-22 06:05:20 by chshengyao
    [HyperCh ] [已完结]虚频 过渡态 Hyperchem (1/888) 710925627 2013-02-20 2013-02-21 12:02:49 by lishijunzong
    [HyperCh ] [已完结][关贴]关于Hyperchem及Gussianview的一大些问题~ (0/608) keke1987 2013-01-07 2013-01-07 12:04:04 by keke1987
    [HyperCh ] [已完结][关贴]请教NWchem中的swap和reorder这两个directive是什么意思？ (3/889) cenwanglai 2012-11-22 2012-12-05 20:54:03 by beefly
    [HyperCh ] [已完结]关于"n型掺杂Fe2O3的电子输运性质Nano Letter, 2011” (5/994) tiechong 2012-11-02 2012-11-12 04:37:35 by tiechong
    [HyperCh ] [已完结]NWchem中的center是什么东东？ (0/449) cenwanglai 2012-11-08 2012-11-08 20:59:31 by cenwanglai
    [HyperCh ] [已完结]求助2012年高性能计算化学软件NWChem讲习班学习资料 (0/639) wangcui2011 2012-10-29 2012-10-30 09:38:01 by wangcui2011
    [HyperCh ] [已完结]NW Chem 请教 高手 如何在计算 极化率时加入 electric field ！谢谢 (0/476) sunhaitao 2012-09-25 2012-09-25 19:29:01 by sunhaitao
    [HyperCh ] NW Chem 处理 二阶非线性系数 (2/662) sunhaitao 2012-09-22 2012-09-22 21:54:19 by dfjk-123
    [HyperCh ] [已完结]NWChem计算生成的.top文件和 .rst文件各行各列的含义 (5/1482) wangcui2011 2012-09-17 2012-09-19 11:11:40 by wangcui2011
    [HyperCh ] [已完结]运行nwchem时生成了一些.mat格式的文件 (0/549) wangcui2011 2012-09-12 2012-09-14 09:42:38 by wangcui2011
    [HyperCh ] [已完结]nwchem的DNTMC模块 (0/620) dfjk-123 2012-09-07 2012-09-07 19:11:53 by dfjk-123
    [HyperCh ] [已完结]nwchem 运行出错：ga_get2eri: cannot allocate scr 2 (2/822) wangcui2011 2012-04-16 2012-09-07 07:58:24 by wangcui2011
    [HyperCh ] [已完结]急求nwchem应用实例    ( 1 2 ) (11/2479) wangcui2011 2012-03-15 2012-09-07 07:54:54 by wangcui2011
    [HyperCh ] [已完结]中子的线衰减系数 (0/1923) liuzili 2012-08-30 2012-08-31 09:03:46 by liuzili
    [HyperCh ] [已完结]n型掺杂Fe2O3的电子输运性质（Nano Letter, 2011），NWChem+Gamess (0/489) cenwanglai 2012-08-21 2012-08-21 10:10:08 by cenwanglai
    [HyperCh ] [已完结]HYPERCHEM (0/548) janet466158 2012-08-07 2012-08-07 16:41:26 by janet466158
    [HyperCh ] [已完结]如何更改hyperChem软件中内置的水介质改为其它溶液？ (0/644) shijiehua 2012-07-11 2012-07-27 09:14:45 by shijiehua
    [HyperCh ] [已完结]求助，编译Nwchem 总一在一个地方出错：DMatrix-mpi.F (6/1638) alan8410 2012-06-11 2012-06-13 09:55:54 by jove1782
    [HyperCh ] [已完结]Intel全平台成功编译NWChem但.nwchemrc造成报错 (1/624) jove1782 2012-06-04 2012-06-05 17:27:52 by jove1782
    [HyperCh ] [已完结]请教UNIX下安装NWCHEM (评阅+50) (8/1861) handsome_yj 2011-08-16 2012-06-04 07:29:36 by nwwolfchj
    [HyperCh ] 某Nwchem编译脚本存在问题 (0/478) jove1782 2012-06-03 2012-06-03 16:28:17 by jove1782
    [HyperCh ] [已完结]MM and MD (1/566) janet466158 2012-04-26 2012-05-11 00:16:10 by qiqiang7786
    [HyperCh ] [已完结]怎么用hyperchem画结构优化的分子3D图 (1/1637) jiangxily928 2011-12-19 2012-04-29 11:45:10 by janet466158
    [HyperCh ] [已完结]关于HyperChem (0/540) janet466158 2012-04-23 2012-04-24 18:39:36 by janet466158
    [HyperCh ] [已完结]annotation layer in front (0/266) janet466158 2012-04-23 2012-04-23 13:51:22 by janet466158
    [HyperCh ] [已完结]Hyperchem以及实验计算单个分子所占的表面积Surface area的单位 (1/696) xjrf1314 2012-03-12 2012-04-14 15:38:32 by janet466158
    [HyperCh ] [已完结]怎样计算两个多肽的HOMO值和LUMO值以及分子中各原子的电荷分布 ？？？ (0/922) benbengou2689 2012-04-12 2012-04-12 19:38:59 by benbengou2689
    [HyperCh ] [已完结]QMMM NEB Calculation (0/753) wangcui2011 2012-04-12 2012-04-12 09:33:24 by wangcui2011
    [HyperCh ] [已完结]2:1 配位，求平衡常数 100金币相送 (2/416) ntrdyb 2012-03-13 2012-03-15 20:34:55 by ntrdyb
    [HyperCh ] [已完结]新手求助HyperChem7.0 中CI按钮在哪 (0/589) 泪之瞳 2012-03-01 2012-03-01 20:22:08 by 泪之瞳
    1461/212下一页
    相关版块跳转
    查看