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  • 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
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    [热点] 有多少硕士生导师是“骗子”? 木渔木村 2019-01-19 刚刚
    [HyperCh ] 精华I【资源】最新版HyperChem v8.0.8下载    ( 1 2 ) (82/2894) qqqqqq123456 2010-01-13 2018-12-08 19:20:02 by 林之剑
    [HyperCh ] 为什么结构式从Chemdraw导入hyperchem算偶极矩,每次结果都不同 5 (1/156) 630894887 2017-10-26 2018-11-30 06:34:29 by 金属大师
    [HyperCh ] 【资源】本人有hyperchem8的安装软件 欢迎来信索取    ( 1 2 ) (15/588) 雪狼乖乖 2011-01-07 2018-11-01 15:07:03 by 暂时想不到
    [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 (0/85) lilytllw 2018-10-19 2018-10-19 09:42:21 by lilytllw
    [HyperCh ] 【整理】收集到关于hyperchem的三个中文教程    ( 1 2 3 4 5 6 ) (258/5363) viger87 2010-05-07 2018-08-22 09:25:23 by 爱拼终会赢
    [HyperCh ] [已完结]求助hyperchem sofeware 安装问题 (8/777) 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 (7/488) 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 (0/72) 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? (1/130) 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 ) (18/789) cenwanglai 2012-11-13 2018-04-18 11:26:15 by 爱到我了
    [HyperCh ] CDFT输入文件出错 10 (2/228) 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 (0/77) 630894887 2018-03-26 2018-03-26 17:07:40 by 630894887
    [HyperCh ] nwchem求助。。 (2/240) MaJesTySA 2018-01-10 2018-02-28 19:45:07 by 星缘阿巴查
    [HyperCh ] [已完结]新入手小白求助NWchem (5/409) mituoda 2018-01-24 2018-02-28 16:06:29 by lyl453433939
    [HyperCh ] Windows版NWChem 6.6 (32位并行版) (3/415) souledge 2016-11-12 2018-01-20 15:27:44 by souledge
    [HyperCh ] HyperChem 8.0.9    ( 1 2 3 4 5 6 ) (270/5986) vflash 2011-04-22 2017-12-19 12:09:39 by 伪小宝
    [HyperCh ] 请教如何用HyperChem画苯环和石墨烯的离域大π键 2 (8/604) xqtian 2012-12-01 2017-11-28 11:36:48 by jingson
    [HyperCh ] [已完结]venus96交流 (1/194) tanruishan 2013-12-13 2017-09-14 13:45:45 by easy000
    [HyperCh ] [已完结]用hyperchem计算出的偶极矩,括号里面显示的是什么呢? (4/255) 630894887 2017-09-06 2017-09-10 10:55:22 by 630894887
    [HyperCh ] [已完结]原子轨道 (1/168) 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 (6/357) t13340033021 2012-06-30 2017-05-22 06:44:09 by dfjk-123
    [HyperCh ] NWChem一个例子,求解释 3 (1/361) 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 (2/339) 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 (1/166) 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 (3/217) 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 (3/431) s1g2k3 2015-06-30 2017-05-22 06:42:36 by dfjk-123
    [HyperCh ] [已完结]请问哪里有编译好的NWChem6.5    ( 1 2 3 ) (23/501) lastzealot 2015-09-12 2017-05-22 06:42:19 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 (2/255) 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 (1/190) 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 (4/572) paopao7278 2010-05-19 2017-03-14 19:09:28 by H黄小胖
    [HyperCh ] HyperChem如何使用多核? 10 (5/237) ra2ghgzh 2016-08-30 2017-01-07 14:17:54 by HyunMario
    [HyperCh ] hyperchem中zindo/s计算吸收光谱的问题 5 (3/235) 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? (5/250) 笑靥千秋 2016-05-17 2016-06-01 08:29:48 by 不取俗名
    [HyperCh ] HyperChem计算药物分子的HUMO和LUMO? 30 (2/255) leemotto 2016-05-18 2016-05-20 09:34:29 by leemotto
    [HyperCh ] 【求助】请教 激发态的HOMO-LUMO轨道能极差值代表什么 10 (3/578) 小米虾 2011-03-16 2016-05-18 18:36:47 by leemotto
    [HyperCh ] Hyperchem搜索构象的问题 (2/315) 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 (1/185) wheat1979 2016-02-10 2016-03-11 20:51:03 by janet466158
    [HyperCh ] Error message received from node=0 5 (1/247) 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 (0/117) 恩悛 2016-03-11 2016-03-11 10:45:45 by 恩悛
    [HyperCh ] HyperChem.v8.0.10 (19/2835) 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 (5/439) HPLC2008 2015-12-02 2016-01-27 23:43:53 by HPLC2008
    [HyperCh ] Hyperchem如何设置可以模拟分子键的断裂啊 20 (2/249) 赵善辉 2015-06-15 2016-01-10 06:43:33 by 夏禛加油
    [HyperCh ] 求助!!! 40 (0/126) 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 (5/398) 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 (0/95) 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? (2/416) 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? (0/133) 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? (1/403) 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 (0/193) 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 (0/56) 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) (5/432) 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 (0/294) liruzhen 2015-05-19 2015-05-19 16:54:31 by liruzhen
    [HyperCh ] 计算染料分子的表面积 30 (0/189) 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 (0/378) liangh36 2015-05-16 2015-05-16 17:40:42 by liangh36
    [HyperCh ] 【求助】谁有hyperchem 8.04的教程啊?    ( 1 2 3 ) (23/1002) wisdomlu 2009-09-14 2015-03-10 07:42:34 by greensummer
    [HyperCh ] 求助用hyperchem进行构象搜索的问题    ( 1 2 ) 20 (10/837) kongfandong 2013-05-23 2015-02-15 10:53:33 by 砂纸
    [HyperCh ] HyperChem 8.0.9 3 (3/506) 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 (1/177) 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 (0/294) chuanmi 2014-10-13 2014-10-13 10:51:05 by chuanmi
    [HyperCh ] 请教一下热解过程分子动力学模拟的相关问题。 10 (0/218) huhonglin13 2014-07-26 2014-07-26 23:35:41 by huhonglin13
    [HyperCh ] spin orbit ECP计算,输入文件怎么写? 5 (5/231) 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 ) (11/564) gjj09 2010-07-15 2014-06-23 18:19:54 by huyingdamon
    [HyperCh ] 用hyperchem构象搜索问题。 10 (1/424) 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 (2/182) linbin1990 2014-04-18 2014-04-18 10:57:30 by linbin1990
    [HyperCh ] 如何用Hyperchem模拟化学键断裂,如何设置键断裂的阙值? 10 (0/147) huhonglin13 2014-04-08 2014-04-08 19:56:57 by huhonglin13
    [HyperCh ] 如何用hyperchem计算一个化合物分子的Ehomo和Elumo? 5 (0/134) 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 (6/313) ufo1977 2010-12-10 2013-11-15 13:39:32 by zhufayan
    [HyperCh ] NWCHEM中NEB算法 10 (0/141) yellowcloud 2013-11-06 2013-11-06 21:21:45 by yellowcloud
    [HyperCh ] 用HyperChem 画过渡态时原子间的键长 5 (0/247) 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 (2/439) force-79469 2013-10-07 2013-10-07 21:35:14 by force-79469
    [HyperCh ] HyperChem搜索能量最低构象 (2/314) 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 (9/599) 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 (6/263) hee_csu 2013-08-13 2013-08-15 11:59:43 by hee_csu
    [HyperCh ] NWchem编译出错 10 (6/434) 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 (6/592) muxy19870703 2011-11-14 2013-05-27 11:00:50 by yangyanwen9
    [HyperCh ] 【求助】Hyperchem periodic box (9/394) 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 (5/354) 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 (1/216) 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? (0/131) 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 (1/193) 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 (0/129) 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 (0/142) 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 (4/377) schl3382 2013-02-21 2013-02-22 06:05:20 by chshengyao
    [HyperCh ] 虚频 过渡态 Hyperchem 20 (1/249) 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~ (0/173) 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? (3/238) 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” (5/310) 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? (0/127) 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 (0/329) 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 (0/128) sunhaitao 2012-09-25 2012-09-25 19:29:01 by sunhaitao
    [HyperCh ] NW Chem 处理 二阶非线性系数 (2/232) 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 (5/349) 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 (0/153) wangcui2011 2012-09-12 2012-09-14 09:42:38 by wangcui2011
    [HyperCh ] nwchem的DNTMC模块 5 (0/161) 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 (2/242) wangcui2011 2012-04-16 2012-09-07 07:58:24 by wangcui2011
    [HyperCh ] 急求nwchem应用实例    ( 1 2 ) 3 (11/685) wangcui2011 2012-03-15 2012-09-07 07:54:54 by wangcui2011
    [HyperCh ] 中子的线衰减系数 1 (0/292) 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 (0/204) cenwanglai 2012-08-21 2012-08-21 10:10:08 by cenwanglai
    [HyperCh ] HYPERCHEM 5 (0/175) janet466158 2012-08-07 2012-08-07 16:41:26 by janet466158
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