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  • 计算模拟区：   |--------第一性原理
                          |--------量 子 化 学
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    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
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    [热点] 最近遇到这样一个问题 asd123gfa689 2024-04-19 刚刚
    [HyperCh ] Hyperchem如何设置可以模拟分子键的断裂啊 20 (3/937) 赵善辉 2015-06-15 2022-10-11 12:49:00 by 1531014481
    [HyperCh ] 用AM1半经验法进行构象优化 30 (0/365) zhanglan132 2021-06-26 2021-06-26 20:46:16 by zhanglan132
    [HyperCh ] 利用HyperChem软件计算LOMO和HOMO的能量值 18 (0/497) 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 (0/731) 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 (1/572) yc4789 2020-05-06 2020-05-06 22:03:42 by paramecium86
    [HyperCh ] 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！ 5 (1/1094) 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 ) (24/1586) 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 (6/1537) mituoda 2018-01-24 2019-08-23 10:09:35 by 蒲公英花
    [HyperCh ] 苯甲酸键解离能 30 (0/425) pickom 2019-06-04 2019-06-04 08:31:11 by pickom
    [HyperCh ] 求助nwchem输入文件反应物A的频率停住是哪里出错 10 (1/389) FZTHC 2019-03-31 2019-03-31 08:51:53 by FZTHC
    [HyperCh ] 为什么结构式从Chemdraw导入hyperchem算偶极矩，每次结果都不同 5 (1/1859) 630894887 2017-10-26 2018-11-30 06:34:29 by 金属大师
    [HyperCh ] 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 5 (0/548) lilytllw 2018-10-19 2018-10-19 09:42:21 by lilytllw
    [HyperCh ] [已完结]求助hyperchem sofeware 安装问题 (8/1830) 任创 2011-07-12 2018-07-24 15:01:43 by 2310358809
    [HyperCh ] 请教Hyperchem的操作，大侠进，急急急！！！ 5 (7/2152) 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 (0/403) 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？ (1/538) cenwanglai 2012-11-08 2018-04-18 11:28:43 by 爱到我了
    [HyperCh ] [已完结]NWchem,学困了    ( 1 2 ) (18/2026) cenwanglai 2012-11-13 2018-04-18 11:26:15 by 爱到我了
    [HyperCh ] CDFT输入文件出错 10 (2/733) Atmoschem 2017-06-07 2018-04-18 11:09:16 by 爱到我了
    [HyperCh ] 请问软件中的这两个字母是什么意思呢？E=0.0000 Grad=0.000 5 (0/571) 630894887 2018-03-26 2018-03-26 17:07:40 by 630894887
    [HyperCh ] nwchem求助。。 (2/719) 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） (3/1239) 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 2 (8/2920) 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？ (4/823) 630894887 2017-09-06 2017-09-10 10:55:22 by 630894887
    [HyperCh ] [已完结]原子轨道 (1/476) 叮叮咚00 2017-07-21 2017-07-22 10:12:30 by zhou2009
    [HyperCh ] HyperChem如何加大可用内存 10 (6/920) t13340033021 2012-06-30 2017-05-22 06:44:09 by dfjk-123
    [HyperCh ] NWChem一个例子，求解释 3 (1/967) lrlrwu 2012-10-24 2017-05-22 06:43:36 by dfjk-123
    [HyperCh ] 求分子轨道可视化软件 3 (2/893) young1216 2012-07-26 2017-05-22 06:43:26 by dfjk-123
    [HyperCh ] There is no explanation about the function of the used cord. 1 (1/416) janet466158 2013-01-19 2017-05-22 06:43:16 by dfjk-123
    [HyperCh ] NWChem中关于外加点电荷bq的几个问题 10 (3/624) 拍拍熊出隐刀 2015-04-07 2017-05-22 06:42:48 by dfjk-123
    [HyperCh ] 新手入门，刚接触量子化学，有很多初级问题，求引路 5 (3/1085) s1g2k3 2015-06-30 2017-05-22 06:42:36 by dfjk-123
    [HyperCh ] 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？ 30 (2/670) L傻丫头 2015-12-12 2017-05-22 06:40:24 by dfjk-123
    [HyperCh ] HyperChem怎么模拟主客体分子之间的氢键 10 (1/796) 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 (4/1535) paopao7278 2010-05-19 2017-03-14 19:09:28 by H黄小胖
    [HyperCh ] hyperchem中zindo/s计算吸收光谱的问题 5 (3/667) 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？ (5/1061) 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 (2/851) 111222000 2013-08-21 2016-03-26 23:21:52 by aydchp
    [HyperCh ] 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 20 (1/470) wheat1979 2016-02-10 2016-03-11 20:51:03 by janet466158
    [HyperCh ] Error message received from node=0 5 (1/1157) janet466158 2016-01-06 2016-03-11 17:53:15 by janet466158
    [HyperCh ] 求各位量化大大帮我算下乙酸根的半径 30 (0/536) 恩悛 2016-03-11 2016-03-11 10:45:45 by 恩悛
    [HyperCh ] HyperChem.v8.0.10 (19/5200) vflash 2011-12-27 2016-02-15 13:17:16 by 远志小草
    [HyperCh ] 构象搜索结果如何分析? 10 (5/1103) HPLC2008 2015-12-02 2016-01-27 23:43:53 by HPLC2008
    [HyperCh ] 求助！！！ 40 (0/269) L傻丫头 2015-12-11 2015-12-11 10:13:17 by L傻丫头
    [HyperCh ] 如何将基组中的球坐标转化为笛卡尔坐标 43 (5/1474) USPeng 2015-12-03 2015-12-07 12:12:26 by luqing6879
    [HyperCh ] 求助,计算单电能时中断,如何接着计算,急!!!!!! 10 (0/332) 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? (2/959) 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？ (0/341) 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？ (1/1147) lastzealot 2015-09-12 2015-09-13 11:30:06 by lastzealot
    [HyperCh ] 电子云密度 疑问 亲电 位点 20 (0/724) beidiwu 2015-09-07 2015-09-07 09:46:15 by beidiwu
    [HyperCh ] 如何求解反应物与产物间的耦合常数VRP 5 (0/225) 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） (5/1105) 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 (0/1039) liruzhen 2015-05-19 2015-05-19 16:54:31 by liruzhen
    [HyperCh ] 计算染料分子的表面积 30 (0/635) hl11801909 2015-05-18 2015-05-18 14:48:24 by hl11801909
    [HyperCh ] 力场设置里面的 Dielectric(Epsilon)是什么意思？具体问题如下！ 5 (0/1471) liangh36 2015-05-16 2015-05-16 17:40:42 by liangh36
    [HyperCh ] 求助用hyperchem进行构象搜索的问题    ( 1 2 ) 20 (10/2718) kongfandong 2013-05-23 2015-02-15 10:53:33 by 砂纸
    [HyperCh ] HyperChem 8.0.9 3 (3/885) gulongjushi 2013-05-01 2014-12-23 14:26:23 by gulongjushi
    [HyperCh ] 求高手帮我模拟几个简单小分子的分子尺寸。 20 (1/577) suering 2014-10-24 2014-10-25 15:19:13 by looope
    [HyperCh ] 用Hyperchem提示 the slater exponent of s orbital is less than or equal to zero. 20 (0/1113) chuanmi 2014-10-13 2014-10-13 10:51:05 by chuanmi
    [HyperCh ] spin orbit ECP计算，输入文件怎么写？ 5 (5/868) 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 ) (11/2012) gjj09 2010-07-15 2014-06-23 18:19:54 by huyingdamon
    [HyperCh ] 用hyperchem构象搜索问题。 10 (1/1218) airqm7233528 2014-05-27 2014-06-18 16:08:04 by qdykswang
    [HyperCh ] 怎样把MS中的结构导入到hyperchem 5 (2/713) linbin1990 2014-04-18 2014-04-18 10:57:30 by linbin1990
    [HyperCh ] 如何用hyperchem计算一个化合物分子的Ehomo和Elumo？ 5 (0/666) 可心jasmine 2013-12-27 2013-12-29 08:50:32 by 可心jasmine
    [HyperCh ] 【求助】动力学轨迹与构象的坐标的问题 3 (6/1082) ufo1977 2010-12-10 2013-11-15 13:39:32 by zhufayan
    [HyperCh ] 用HyperChem 画过渡态时原子间的键长 5 (0/996) 189眼泪知道 2013-10-21 2013-10-21 08:54:14 by 189眼泪知道
    [HyperCh ] 急求解电子云密度和静电势图在物理意义上的区别 20 (2/2687) force-79469 2013-10-07 2013-10-07 21:35:14 by force-79469
    [HyperCh ] HyperChem搜索能量最低构象 (2/877) 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 (9/1261) wangth0921 2012-02-10 2013-08-15 14:44:43 by jkfdhgsk
    [HyperCh ] 使用编译好的nwchem6.0，出现command not found。 20 (6/883) hee_csu 2013-08-13 2013-08-15 11:59:43 by hee_csu
    [HyperCh ] NWchem编译出错 10 (6/1528) 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 24 (6/1453) muxy19870703 2011-11-14 2013-05-27 11:00:50 by yangyanwen9
    [HyperCh ] 【求助】Hyperchem periodic box (9/1461) skfire 2011-03-02 2013-05-24 08:02:04 by wjf12
    [HyperCh ] HyperChem中如何以球、棍的形式显示原子 1 (5/1712) xqtian 2012-12-12 2013-05-21 07:30:42 by 2011xiaona
    [HyperCh ] 如何设置参数使NEB方法寻找的路径达到收敛 90 (1/744) 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？ (0/315) yaochuang 2013-04-16 2013-04-16 09:17:51 by yaochuang
    [HyperCh ] 请教hyperchem调用gaussview和Spartan格式问题 5 (1/656) tongling921 2012-03-06 2013-03-31 06:51:37 by sjc947440689
    [HyperCh ] hyperchem中的orbital不可用，怎么解决 20 (0/487) 代号X 2013-03-27 2013-03-27 12:35:37 by 代号X
    [HyperCh ] "0: Deviation too large for solvent ..." in free energy calculation 30 (0/552) 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 (4/939) schl3382 2013-02-21 2013-02-22 06:05:20 by chshengyao
    [HyperCh ] 虚频 过渡态 Hyperchem 20 (1/722) 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~ (0/494) 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？ (3/699) 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” (5/765) 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？ (0/345) cenwanglai 2012-11-08 2012-11-08 20:59:31 by cenwanglai
    [HyperCh ] 求助2012年高性能计算化学软件NWChem讲习班学习资料 50 (0/535) wangcui2011 2012-10-29 2012-10-30 09:38:01 by wangcui2011
    [HyperCh ] NW Chem 请教 高手 如何在计算 极化率时加入 electric field ！谢谢 6 (0/364) sunhaitao 2012-09-25 2012-09-25 19:29:01 by sunhaitao
    [HyperCh ] NW Chem 处理 二阶非线性系数 (2/525) sunhaitao 2012-09-22 2012-09-22 21:54:19 by dfjk-123
    [HyperCh ] NWChem计算生成的.top文件和 .rst文件各行各列的含义 50 (5/1197) wangcui2011 2012-09-17 2012-09-19 11:11:40 by wangcui2011
    [HyperCh ] 运行nwchem时生成了一些.mat格式的文件 10 (0/432) wangcui2011 2012-09-12 2012-09-14 09:42:38 by wangcui2011
    [HyperCh ] nwchem的DNTMC模块 5 (0/509) 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 (2/662) wangcui2011 2012-04-16 2012-09-07 07:58:24 by wangcui2011
    [HyperCh ] 急求nwchem应用实例    ( 1 2 ) 3 (11/1832) wangcui2011 2012-03-15 2012-09-07 07:54:54 by wangcui2011
    [HyperCh ] 中子的线衰减系数 1 (0/1684) 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 (0/398) cenwanglai 2012-08-21 2012-08-21 10:10:08 by cenwanglai
    [HyperCh ] HYPERCHEM 5 (0/421) janet466158 2012-08-07 2012-08-07 16:41:26 by janet466158
    [HyperCh ] 如何更改hyperChem软件中内置的水介质改为其它溶液？ 5 (0/483) 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 (6/1196) alan8410 2012-06-11 2012-06-13 09:55:54 by jove1782
    [HyperCh ] Intel全平台成功编译NWChem但.nwchemrc造成报错 1 (1/449) 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) (8/1464) handsome_yj 2011-08-16 2012-06-04 07:29:36 by nwwolfchj
    [HyperCh ] 某Nwchem编译脚本存在问题 (0/355) jove1782 2012-06-03 2012-06-03 16:28:17 by jove1782
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