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  • 计算模拟区:   |--------第一性原理
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    [竞价] “天河二号”超级计算机免费用,不限量 代金 送金 TDCQ丶小柒 2018-08-16 刚刚
    [Gamess/ ] GAMESS使用B3LYP+PCM尝试计算常温下水的离解常数遇到困难,求大神帮忙解惑,谢谢! 80 (9/635) 张宇奇 2017-09-25 2018-07-16 16:08:40 by 蒲公英花
    [Gamess/ ] 利用GAMESS程序计算旋轨耦合常数 5 (0/62) xiaobogaga 2018-05-10 2018-05-10 19:19:40 by xiaobogaga
    [Gamess/ ] 【原创】GAMESS-US(12.5.1)与NBO5、tinker、neo、vb2000在ubuntu 11.04 32位上编译    ( 1 2 ) (评阅+6) (15/1677) 寒雨人生 2012-06-06 2018-04-15 08:30:42 by abc97132
    [Gamess/ ] 高斯计算光电材料HOMO和LOMO能级分布 10 (1/198) lele007 2018-03-30 2018-04-03 18:01:53 by 85403324
    [Gamess/ ] q-chem输出结果 10 (2/61) cwllxy 2018-03-28 2018-03-29 10:49:22 by cwllxy
    [Gamess/ ] gamess方法基组输入文件的书写 50 (1/67) 雪海香梅尽 2018-03-29 2018-03-29 09:52:34 by 嘉木相思
    [Gamess/ ] [专家] GAMESS的gMCQDPT做RASPT2计算可能存在BUG (评阅+5) (5/329) beefly 2011-12-14 2018-01-23 08:39:09 by ZCY2009
    [Gamess/ ] gamess做eda遇到的问题交流求助 20 (0/54) 敏敏特穆尔 2018-01-17 2018-01-17 10:23:14 by 敏敏特穆尔
    [Gamess/ ] 求助macmolplt 20 (0/63) zhangpengju 2017-12-14 2017-12-14 15:56:10 by zhangpengju
    [Gamess/ ] gamess学习交流 (5/170) zhangpengju 2017-12-12 2017-12-12 18:22:17 by myvvyh17
    [Gamess/ ] gamess软件使用求助 5 (1/130) 敏敏特穆尔 2017-11-01 2017-11-01 10:44:55 by 敏敏特穆尔
    [Gamess/ ] 关于“firefly”注册的问题 (4/195) mytangsci 2015-10-01 2017-10-15 08:39:56 by 蒲公英花
    [Gamess/ ] 如何使用windows 7下的gamess    ( 1 2 ) 5 (11/417) wangjiang12 2014-04-03 2017-10-15 08:33:36 by 蒲公英花
    [Gamess/ ] 求双原子分子势能曲线的gamess输入文件 5 (2/152) 18766315007 2017-03-26 2017-09-19 06:48:30 by endlesslov
    [Gamess/ ] 为啥我在Chem3D里用Gamess,半经验法总出错呢 5 (2/1287) wangsty 2015-11-05 2017-09-17 12:59:51 by 蒲公英花
    [Gamess/ ] 最近发现一款gamess图形软件 (0/150) 蒲公英花 2017-09-17 2017-09-17 11:18:09 by 蒲公英花
    [Gamess/ ] 如何用gamess计算水中反应的吉布斯自由能,是用G,还是total free energy in solvent? 20 (0/1116) haiqin28 2017-09-12 2017-09-12 19:04:59 by haiqin28
    [Gamess/ ] ★★★★★★2014书籍超级帖八五五《相对论量子化学》2014量子化学传奇书籍    ( 1 2 ) (96/1546) 雷光月 2014-10-12 2017-08-13 04:23:32 by ypghnust61
    [Gamess/ ] GAMESS里的LMOEDA能量分解 5 (5/531) molx79 2015-01-15 2017-07-24 20:16:23 by paramecium86
    [Gamess/ ] gamess临时文件过大,求问大神怎样设置解决? 39 (4/187) 张宇奇 2017-07-14 2017-07-16 11:58:46 by 张宇奇
    [Gamess/ ] 求助,哪里能下到Q-Chem软件啊 20 (1/147) jbsxh 2017-05-18 2017-07-15 09:21:01 by 行走的比目鱼
    [Gamess/ ] 修改 GAMESS 源代码 (6/383) ilpisces 2017-06-11 2017-06-14 12:38:00 by 1234zou
    [Gamess/ ] gamess优化铁相关化合物的输入文件 9 (0/70) 王梅123 2017-05-16 2017-05-16 16:31:52 by 王梅123
    [Gamess/ ] VIM中GAMESS的语法文件 (12/470) liuhuisfp 2012-07-15 2017-04-21 11:35:16 by xjliumuchong
    [Gamess/ ] [已完结]新手求助使用gamess做初猜 (4/156) cherish萌儿 2017-04-10 2017-04-13 08:35:06 by paramecium86
    [Gamess/ ] gamess    ( 1 2 ) (12/238) zpk1120 2016-12-28 2017-03-02 16:45:39 by zpk1120
    [Gamess/ ] gamess算hessian错误提示 5 (1/104) zpk1120 2017-02-27 2017-03-01 05:13:24 by horald
    [Gamess/ ] gamess求助 (5/661) zpk1120 2017-02-16 2017-02-23 13:25:21 by paramecium86
    [Gamess/ ] gamess积分精度问题 10 (3/155) zpk1120 2017-02-19 2017-02-20 21:23:48 by paramecium86
    [Gamess/ ] [已完结][关贴]求GAMESS 2004版本 (1/133) 1234zou 2017-02-13 2017-02-18 14:44:21 by 1234zou
    [Gamess/ ] [已完结][关贴]用GAMESS算EDA能不能判断电子转移情况啊??? (1/115) F-Ainstein 2016-12-26 2016-12-26 22:35:13 by F-Ainstein
    [Gamess/ ] 精华I【原创】linux 下 icc+MKL 方案编译安装 gamess    ( 1 2 ) (62/1486) xioooli 2010-01-20 2016-12-25 17:23:08 by 朙天儿
    [Gamess/ ] GAMESS最新安装通过 7 (6/874) xiaowu787 2011-09-26 2016-12-15 21:49:44 by 爱上英语
    [Gamess/ ] Gamess能量分解有问题 10 (0/90) woshissj 2016-12-07 2016-12-07 15:56:00 by woshissj
    [Gamess/ ] Gamess 过渡态(sadpoint)计算问题请教。 5 (1/171) mzy524 2016-10-20 2016-12-05 22:14:05 by ufo1977
    [Gamess/ ] 量化新手请教如何利用Gamess计算分子分子能量、电荷分布和键级 30 (1/181) MM880811 2016-10-30 2016-12-05 22:08:13 by ufo1977
    [Gamess/ ] Gamess如何计算键级的问题 20 (2/187) MM880811 2016-11-04 2016-12-05 22:05:10 by ufo1977
    [Gamess/ ] 大神们,请问GAMESS 输出log文件指令有没有什么好的一点的啊 20 (1/115) keaven29 2016-11-17 2016-12-05 21:56:53 by ufo1977
    [Gamess/ ] 救助wxmacmolplt7.7 win7 64位 5 (1/187) haiqin28 2016-10-15 2016-11-15 22:43:29 by 0000372
    [Gamess/ ] Q-CHEM wb97xd泛函怎么改变omega 20 (1/211) chenxiankai 2016-01-18 2016-11-04 10:12:53 by lyzhu2013
    [Gamess/ ] [已完结][关贴]重金求gamess用impi编译的rungms,是用impi编译,SGE排队系统 (1/108) chemjie 2015-12-04 2016-10-16 07:26:20 by chemjie
    [Gamess/ ] qchem中cdft计算 5 (0/87) 836449366 2016-07-18 2016-07-18 12:00:25 by 836449366
    [Gamess/ ] [已完结]在服务器上计算gauss出现溢出。求助! (2/147) xiao@chen 2011-11-05 2016-06-23 14:31:40 by 红叶cq
    [Gamess/ ] General Introduction of GAMESS Output File (21/667) fwang2011 2011-09-17 2016-06-04 10:05:46 by akaishuichi6
    [Gamess/ ] [专家] 计算内坐标(键长、键角、二面角)绝热力常数和绝热频率的程序 (1/355) beefly 2012-10-06 2016-04-12 06:23:07 by 498746012
    [Gamess/ ] 求助Gamess下载及安装 5 (0/291) xiangxiangnx 2016-04-09 2016-04-09 00:54:29 by xiangxiangnx
    [Gamess/ ] GAMESS算FMO求助 30 (1/108) 巫山忆 2016-04-06 2016-04-08 11:17:10 by 巫山忆
    [Gamess/ ] 关于GAMESS-US引用外部基组文件的求助 66 (4/201) fzliyang 2016-03-31 2016-03-31 16:50:00 by fzliyang
    [Gamess/ ] 求ECP10MDF在GAMESS下的具体形式 50 (0/82) linxuhuizj 2016-03-25 2016-03-25 16:49:09 by linxuhuizj
    [Gamess/ ] 【分享】Q-Chem明天来,有点激动    ( 1 2 ) (评阅+5) (10/770) zhengpc3505 2010-09-10 2016-03-15 07:27:53 by 兰加黑
    [Gamess/ ] [已完结]求利用Gamess进行LMOEDA能量分解,文章可挂名! (6/305) myoled 2015-10-12 2016-02-24 16:43:37 by narcissubox
    [Gamess/ ] gamess计当计算正常/非正常结束时才能看到输出文件! 5 (2/172) vividelife 2016-01-30 2016-01-30 11:58:42 by vividelife
    [Gamess/ ] GAMESS安装问题求助 10 (6/320) yangxing0827 2015-06-25 2016-01-18 20:46:45 by 王涛涛涛
    [Gamess/ ] Qchem RAS-SF计算结果分析 20 (4/304) oyezzy 2016-01-12 2016-01-14 03:02:38 by virtualzx
    [Gamess/ ] 用gamess做能量分解,赝势基组读入不了,还请大侠们帮看看是什么原因,不甚感激! (1/255) bszheng 2016-01-13 2016-01-13 13:25:25 by beefly
    [Gamess/ ] 文献上环状三体复合物的能量分解方案 5 (0/115) molx79 2016-01-07 2016-01-07 11:17:19 by molx79
    [Gamess/ ] Gamess不收敛,求帮助 10 (5/331) 稚汐 2015-07-07 2015-12-29 15:22:38 by sunshine小哇
    [Gamess/ ] 【求助】计算苯分子报错 (3/243) kathy2008 2010-12-08 2015-12-22 08:13:22 by 星空物语j
    [Gamess/ ] gamess执行出错,求助大神帮助! 5 (1/110) 浤羽 2015-12-17 2015-12-19 20:14:36 by fmying
    [Gamess/ ] 6D 10F 类型基函数如何处理其对称性 10 (1/106) chenxin1992 2015-09-16 2015-12-19 18:35:23 by fmying
    [Gamess/ ] 输入基组的问题 10 (1/171) yangxing0827 2015-07-15 2015-12-17 08:29:40 by 浤羽
    [Gamess/ ] gamess输出文件太大,gamess可否有类似于gaussian的T的精简输出关键词,谢谢! 5 (0/110) vividelife 2015-12-16 2015-12-16 17:09:47 by vividelife
    [Gamess/ ] 分享几个GAMESS OUTPUT File结果分析的实例教程 (39/1317) 寒雨人生 2012-06-11 2015-12-14 11:58:35 by joannewanghf
    [Gamess/ ] gammes读不了vec中给出的轨道信息 5 (1/136) joannewanghf 2015-12-11 2015-12-14 09:11:51 by joannewanghf
    [Gamess/ ] [已完结][关贴]gamess_firefly811_windows的安装 (2/297) joannewanghf 2015-12-03 2015-12-07 12:44:32 by joannewanghf
    [Gamess/ ] 用firefly做morakuma能量分解分析求助 10 (0/159) joannewanghf 2015-12-07 2015-12-07 10:31:20 by joannewanghf
    [Gamess/ ] 用gamess做自由基的能量分解 5 (0/150) sunshine小哇 2015-12-01 2015-12-01 10:22:48 by sunshine小哇
    [Gamess/ ] 用chembio3D自带的gamess计算,程序如下,出现中断,请高手帮忙分析一下是什么原因! 10 (5/366) xjyuanxj 2012-11-18 2015-11-30 06:21:12 by Jenniferur
    [Gamess/ ] [已完结][关贴]GAMESS的CPU使用率求助兼orca求教 (5/283) Jasminer 2015-10-25 2015-11-10 15:09:30 by Jasminer
    [Gamess/ ] 请教关于GAMESS下载的问题 6 (6/313) partigiano 2014-03-27 2015-10-29 16:55:28 by science7
    [Gamess/ ] gamess结构优化resart该如何设定control命令 5 (0/75) 172304 2015-10-24 2015-10-24 09:24:07 by 172304
    [Gamess/ ] 计算晶体结构的理论荧光 100 (1/140) lhjxgy 2015-10-23 2015-10-23 16:22:00 by 小范范1989
    [Gamess/ ] gamess能算荧光吗? (5/232) 172304 2015-10-21 2015-10-23 11:05:44 by 172304
    [Gamess/ ] 新手,Wingamess安装后点击save.batfile 没有反应 (0/92) sanjinsingle 2015-10-22 2015-10-22 17:30:12 by sanjinsingle
    [Gamess/ ] 求Firefly PC-GAMESS 在Windows7下运行的 (0/107) sanjinsingle 2015-10-12 2015-10-12 20:23:26 by sanjinsingle
    [Gamess/ ] Gamess 软件是免费的么?如果免费求Gamess软件    ( 1 2 ) (14/874) 孙1986 2014-09-07 2015-10-10 18:56:02 by sanjinsingle
    [Gamess/ ] 【更正】ChemShell(QMMM)软件开发者Tom Keal十月底来广州超算做培训及交流- (1/136) kgoing 2015-09-29 2015-10-10 14:12:48 by kgoing
    [Gamess/ ] 求助!!!能量分解不收敛问题!!! 6 (2/115) xiaobogaga 2015-09-21 2015-09-22 08:21:32 by xiaobogaga
    [Gamess/ ] Gamess计算分子能量和键能求助 30 (0/144) dengshanshan 2015-08-16 2015-08-16 20:39:37 by dengshanshan
    [Gamess/ ] GAMESS能计算能带结构吗? 5 (0/61) hiuchan 2015-08-04 2015-08-04 10:48:22 by hiuchan
    [Gamess/ ] GAMESS做CCSD的速度怎么样 10 (3/189) pangrui1985 2015-07-29 2015-08-01 10:44:22 by Jasminer
    [Gamess/ ] gamess软件安装编译sockets和mpi有什么差别 5 (0/141) db7713 2015-07-30 2015-07-30 18:21:50 by db7713
    [Gamess/ ] 哪的计算机模拟可以对外,模拟复合物的结合方式 10 (0/59) 雪梦蝶 2015-07-26 2015-07-26 13:27:35 by 雪梦蝶
    [Gamess/ ] 基态的电子态的表示方式 (DLTA) (PI) (SG)表示什么??? (7/314) 王小肆1 2015-07-09 2015-07-12 07:17:21 by quantum999
    [Gamess/ ] GAMESS怎么这么慢啊…… (3/263) Jasminer 2015-07-09 2015-07-10 19:18:57 by yflchx
    [Gamess/ ] Gamess 输入文件求助 20 (0/137) minmin_0082003 2015-06-30 2015-06-30 16:19:24 by minmin_0082003
    [Gamess/ ] 关于利用gamess中的spin flip tddft (sf-tddft)寻找conical intersection的问题 20 (0/145) ziyourufeng 2015-06-19 2015-06-19 19:23:14 by ziyourufeng
    [Gamess/ ] [已完结][关贴]求助DFT/TD-DFT帮忙,谢谢。 (3/189) mingyun03 2015-06-14 2015-06-14 21:44:54 by WanderingHeart
    [Gamess/ ] 量子点能级问题 50 (5/485) rudger 2011-11-03 2015-05-29 15:24:32 by lihuan1990
    [Gamess/ ] Gamess能量分解出现内存问题,怎么修改命令行 5 (0/177) 李巍李巍 2015-05-27 2015-05-27 15:39:35 by 李巍李巍
    [Gamess/ ] 能量分解的问题,新手,求指导 15 (0/121) 茗梵 2015-04-23 2015-04-23 16:30:42 by 茗梵
    [Gamess/ ] “SOC-MCQDPT” GAMESS的自旋轨道耦合计算方法    ( 1 2 ) 10 (19/417) haoguoyu 2015-01-21 2015-04-22 20:00:40 by blueybz
    [Gamess/ ] Gamess能量分解的不收敛问题 5 (0/230) molx79 2015-04-06 2015-04-06 13:48:28 by molx79
    [Gamess/ ] [已完结]Gamess如何读取赝势基组的自定义$ECP部分    ( 1 2 ) (12/356) molx79 2015-04-03 2015-04-04 14:37:02 by molx79
    [Gamess/ ] MOROKUMA分解方案 15 (0/101) zhangxy3359 2015-04-03 2015-04-03 09:35:32 by zhangxy3359
    [Gamess/ ] 为毛GAMESS都一年也没更新了? (21/373) ikea1984 2014-07-08 2015-03-29 09:55:35 by xjkong0915
    [Gamess/ ] gamess如何mpi并行编译,并提交任务 5 (0/264) xijinyang 2015-03-23 2015-03-23 11:01:14 by xijinyang
    [Gamess/ ] GAMESS version May 1 linux64 Gfortran+MKL编译详细过程 (12/902) 精神的飞行者 2013-05-19 2015-03-09 13:30:45 by ZqCSky
    [Gamess/ ] 跪求大神指导如何用gamess限制点群 5 (2/124) jthan 2015-02-05 2015-02-06 23:59:44 by beefly
    [Gamess/ ] 已经被Gamess整崩溃了。同样的input的文件,09和2013.may 出来的不一样。 20 (5/315) keyares 2015-01-30 2015-02-01 01:29:50 by keyares
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