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  • 计算模拟区：   |--------第一性原理
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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] EST投稿状态问题 那我就选这个 2025-12-25 刚刚
    [Gamess/ ] 求助书籍：赖文《量子化学》第七版PDF版 (3/1890) SWJ123SWJ 2024-06-14 2025-09-18 09:21:58 by paramecium86
    [Gamess/ ] 求助，关于波函数对称性与偶极矩的问题 20 (1/5193) luqing6879 2024-10-24 2024-11-09 08:52:51 by 中科科英002
    [Gamess/ ] 求助：大肠杆菌的结构 mol 5 (0/676) 明月之圆缺 2023-04-23 2023-04-23 14:29:14 by 明月之圆缺
    [Gamess/ ] [已完结]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！ (6/2535) xjyuanxj 2012-11-18 2020-10-09 19:16:50 by 颜朽儿
    [Gamess/ ] 求助关于Q-chem 输入文件中$cdft部分的理解 20 (0/1594) youxx189 2020-09-15 2020-09-15 09:50:02 by youxx189
    [Gamess/ ] [已完结]救助wxmacmolplt7.7 win7 64位 (2/1764) haiqin28 2016-10-15 2020-04-26 19:58:07 by SHJSHJ
    [Gamess/ ] 【求助】gamess 安装后，做测试的时候出现DDI Process 0: error code 911问题。 (9/3645) xuefangyu09 2010-09-10 2019-12-03 11:16:21 by jinnengzhi
    [Gamess/ ] [已完结]请问我这个化合物该用什么方法计算，急！重奖！ (4/1631) baiyuefei 2011-06-16 2019-11-28 15:54:29 by mgfudan
    [Gamess/ ] [已完结]我想用GAMESS(US)计算一个分子的极化性，但是不知道该如何正确解读输出文件。 (1/795) bigbigzhi 2018-08-31 2019-10-30 06:03:34 by mgfudan
    [Gamess/ ] [已完结]ALMO能量分解结果 (0/779) lu589 2019-10-21 2019-10-21 15:17:28 by lu589
    [Gamess/ ] [已完结]Gamess安装找不到fortran编译器路径 (1/588) 蒲公英花 2019-10-07 2019-10-07 12:01:48 by paramecium86
    [Gamess/ ] 【讨论】Q-Chem怎么样啊 (4/1297) lxmn 2010-06-08 2019-09-09 13:30:33 by lu589
    [Gamess/ ] [已完结]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 (3/1763) MM880811 2016-10-30 2019-08-23 06:18:40 by 小千面
    [Gamess/ ] 修改 GAMESS 源代码 (10/1513) ilpisces 2017-06-11 2019-05-17 13:39:06 by ypghnust61
    [Gamess/ ] 【求助】安装Gamess时出现如下问题怎么解决？ (14/2511) caijj09 2011-01-13 2019-05-03 04:22:42 by Echo要学习
    [Gamess/ ] 【分享】GAMESS又更新版本了    ( 1 2 ) (评阅+1) (12/1952) chrinide 2010-10-27 2019-05-02 20:42:58 by 201110140244
    [Gamess/ ] [已完结]请问，输入文件如何指定某个原子带电荷 (1/727) qizhuixia 2019-04-11 2019-04-11 22:50:51 by paramecium86
    [Gamess/ ] [已完结]求助大佬！！！关于CI计算如何输入H2O的基组 (7/1488) qizhuixia 2019-04-08 2019-04-09 16:13:56 by qizhuixia
    [Gamess/ ] [已完结]求助，如何用GAMESS计算（He-He）的能量 CI方法 (1/699) qizhuixia 2019-03-18 2019-03-18 21:14:16 by paramecium86
    [Gamess/ ] [已完结]小弟不才，不知道为什么用各种基组算出来的CI的能量（氦）都是一样的，求助 (1/774) qizhuixia 2019-03-14 2019-03-14 22:53:35 by paramecium86
    [Gamess/ ] [已完结]（求助）如何用GAMESS通过CI方法计算He（氦）的能量 (4/1231) qizhuixia 2019-03-14 2019-03-14 20:18:28 by qizhuixia
    [Gamess/ ] 发现一个gamess作业提交软件 (评阅+5) (1/968) 蒲公英花 2019-03-12 2019-03-13 07:02:16 by 蒲公英花
    [Gamess/ ] [已完结]gamess 赝势出错 (2/1230) pinebj 2014-12-16 2019-02-22 11:23:20 by yanqingwang
    [Gamess/ ] [已完结]跪求大神指点。高斯l1问题。 (2/751) hahaha1323 2018-11-11 2018-11-11 23:07:19 by paramecium86
    [Gamess/ ] [已完结]GAMESS算FMO求助 (2/1579) 巫山忆 2016-04-06 2018-08-24 09:57:02 by Finesnow
    [Gamess/ ] [已完结]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！ (9/2930) 张宇奇 2017-09-25 2018-07-16 16:08:40 by 蒲公英花
    [Gamess/ ] [已完结]利用GAMESS程序计算旋轨耦合常数 (0/605) xiaobogaga 2018-05-10 2018-05-10 19:19:40 by xiaobogaga
    [Gamess/ ] [已完结]q-chem输出结果 (2/773) cwllxy 2018-03-28 2018-03-29 10:49:22 by cwllxy
    [Gamess/ ] [已完结]gamess方法基组输入文件的书写 (1/1036) 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) (5/1469) beefly 2011-12-14 2018-01-23 08:39:09 by ZCY2009
    [Gamess/ ] [已完结]求助macmolplt (0/507) zhangpengju 2017-12-14 2017-12-14 15:56:10 by zhangpengju
    [Gamess/ ] 关于“firefly”注册的问题 (4/991) mytangsci 2015-10-01 2017-10-15 08:39:56 by 蒲公英花
    [Gamess/ ] [已完结]为啥我在Chem3D里用Gamess，半经验法总出错呢 (2/3313) 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 (0/645) 蒲公英花 2017-09-17 2017-09-17 11:18:09 by 蒲公英花
    [Gamess/ ] [已完结]GAMESS里的LMOEDA能量分解 (5/2701) molx79 2015-01-15 2017-07-24 20:16:23 by paramecium86
    [Gamess/ ] [已完结]gamess临时文件过大，求问大神怎样设置解决？ (4/1057) 张宇奇 2017-07-14 2017-07-16 11:58:46 by 张宇奇
    [Gamess/ ] [已完结]求助，哪里能下到Q-Chem软件啊 (1/936) jbsxh 2017-05-18 2017-07-15 09:21:01 by 行走的比目鱼
    [Gamess/ ] [已完结]gamess优化铁相关化合物的输入文件 (0/652) 王梅123 2017-05-16 2017-05-16 16:31:52 by 王梅123
    [Gamess/ ] [已完结]新手求助使用gamess做初猜 (4/830) cherish萌儿 2017-04-10 2017-04-13 08:35:06 by paramecium86
    [Gamess/ ] [已完结]gamess算hessian错误提示 (1/706) zpk1120 2017-02-27 2017-03-01 05:13:24 by horald
    [Gamess/ ] gamess求助 (5/3223) zpk1120 2017-02-16 2017-02-23 13:25:21 by paramecium86
    [Gamess/ ] [已完结]gamess积分精度问题 (3/999) zpk1120 2017-02-19 2017-02-20 21:23:48 by paramecium86
    [Gamess/ ] [已完结][关贴]求GAMESS 2004版本 (1/565) 1234zou 2017-02-13 2017-02-18 14:44:21 by 1234zou
    [Gamess/ ] 精华I:  【原创】linux 下 icc+MKL 方案编译安装 gamess    ( 1 2 ) (62/4980) xioooli 2010-01-20 2016-12-25 17:23:08 by 朙天儿
    [Gamess/ ] GAMESS最新安装通过 (6/2963) xiaowu787 2011-09-26 2016-12-15 21:49:44 by 爱上英语
    [Gamess/ ] [已完结]Gamess如何计算键级的问题 (2/2051) MM880811 2016-11-04 2016-12-05 22:05:10 by ufo1977
    [Gamess/ ] [已完结]大神们，请问GAMESS 输出log文件指令有没有什么好的一点的啊 (1/803) keaven29 2016-11-17 2016-12-05 21:56:53 by ufo1977
    [Gamess/ ] [已完结]Q-CHEM wb97xd泛函怎么改变omega (1/1059) chenxiankai 2016-01-18 2016-11-04 10:12:53 by lyzhu2013
    [Gamess/ ] [已完结]qchem中cdft计算 (0/935) 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！ (2/737) xiao@chen 2011-11-05 2016-06-23 14:31:40 by 红叶cq
    [Gamess/ ] General Introduction of GAMESS Output File (21/1615) 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 (1/1238) beefly 2012-10-06 2016-04-12 06:23:07 by 498746012
    [Gamess/ ] [已完结]求助Gamess下载及安装 (0/4102) xiangxiangnx 2016-04-09 2016-04-09 00:54:29 by xiangxiangnx
    [Gamess/ ] [已完结]关于GAMESS-US引用外部基组文件的求助 (4/865) fzliyang 2016-03-31 2016-03-31 16:50:00 by fzliyang
    [Gamess/ ] 【分享】Q-Chem明天来，有点激动    ( 1 2 ) (评阅+5) (10/2507) zhengpc3505 2010-09-10 2016-03-15 07:27:53 by 兰加黑
    [Gamess/ ] [已完结]gamess计当计算正常/非正常结束时才能看到输出文件！ (2/755) vividelife 2016-01-30 2016-01-30 11:58:42 by vividelife
    [Gamess/ ] [已完结]Qchem RAS-SF计算结果分析 (4/1548) oyezzy 2016-01-12 2016-01-14 03:02:38 by virtualzx
    [Gamess/ ] [已完结]文献上环状三体复合物的能量分解方案 (0/606) molx79 2016-01-07 2016-01-07 11:17:19 by molx79
    [Gamess/ ] [已完结]Gamess不收敛，求帮助 (5/2072) 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 (3/1469) kathy2008 2010-12-08 2015-12-22 08:13:22 by 星空物语j
    [Gamess/ ] [已完结]gamess执行出错，求助大神帮助！ (1/900) 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 (1/880) chenxin1992 2015-09-16 2015-12-19 18:35:23 by fmying
    [Gamess/ ] [已完结]输入基组的问题 (1/777) yangxing0827 2015-07-15 2015-12-17 08:29:40 by 浤羽
    [Gamess/ ] [已完结]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！ (0/463) 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 (39/3267) 寒雨人生 2012-06-11 2015-12-14 11:58:35 by joannewanghf
    [Gamess/ ] [已完结][关贴]gamess_firefly811_windows的安装 (2/1005) joannewanghf 2015-12-03 2015-12-07 12:44:32 by joannewanghf
    [Gamess/ ] [已完结]用firefly做morakuma能量分解分析求助 (0/731) joannewanghf 2015-12-07 2015-12-07 10:31:20 by joannewanghf
    [Gamess/ ] [已完结]用gamess做自由基的能量分解 (0/789) sunshine小哇 2015-12-01 2015-12-01 10:22:48 by sunshine小哇
    [Gamess/ ] [已完结]请教关于GAMESS下载的问题 (6/1539) partigiano 2014-03-27 2015-10-29 16:55:28 by science7
    [Gamess/ ] [已完结]gamess结构优化resart该如何设定control命令 (0/478) 172304 2015-10-24 2015-10-24 09:24:07 by 172304
    [Gamess/ ] [已完结]计算晶体结构的理论荧光 (1/681) lhjxgy 2015-10-23 2015-10-23 16:22:00 by 小范范1989
    [Gamess/ ] gamess能算荧光吗？ (5/1185) 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 (0/700) sanjinsingle 2015-10-22 2015-10-22 17:30:12 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- (1/951) kgoing 2015-09-29 2015-10-10 14:12:48 by kgoing
    [Gamess/ ] [已完结]求助!!!能量分解不收敛问题!!! (2/557) xiaobogaga 2015-09-21 2015-09-22 08:21:32 by xiaobogaga
    [Gamess/ ] [已完结]Gamess计算分子能量和键能求助 (0/533) dengshanshan 2015-08-16 2015-08-16 20:39:37 by dengshanshan
    [Gamess/ ] [已完结]GAMESS能计算能带结构吗？ (0/463) hiuchan 2015-08-04 2015-08-04 10:48:22 by hiuchan
    [Gamess/ ] [已完结]GAMESS做CCSD的速度怎么样 (3/784) pangrui1985 2015-07-29 2015-08-01 10:44:22 by Jasminer
    [Gamess/ ] [已完结]gamess软件安装编译sockets和mpi有什么差别 (0/448) db7713 2015-07-30 2015-07-30 18:21:50 by db7713
    [Gamess/ ] [已完结]哪的计算机模拟可以对外，模拟复合物的结合方式 (0/400) 雪梦蝶 2015-07-26 2015-07-26 13:27:35 by 雪梦蝶
    [Gamess/ ] GAMESS怎么这么慢啊…… (3/1050) Jasminer 2015-07-09 2015-07-10 19:18:57 by yflchx
    [Gamess/ ] [已完结]关于利用gamess中的spin flip tddft (sf-tddft)寻找conical intersection的问题 (0/1239) 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。 (3/938) mingyun03 2015-06-14 2015-06-14 21:44:54 by WanderingHeart
    [Gamess/ ] [已完结]量子点能级问题 (5/1706) rudger 2011-11-03 2015-05-29 15:24:32 by lihuan1990
    [Gamess/ ] [已完结]Gamess能量分解出现内存问题，怎么修改命令行 (0/993) 李巍李巍 2015-05-27 2015-05-27 15:39:35 by 李巍李巍
    [Gamess/ ] [已完结]能量分解的问题，新手，求指导 (0/696) 茗梵 2015-04-23 2015-04-23 16:30:42 by 茗梵
    [Gamess/ ] [已完结]“SOC-MCQDPT” GAMESS的自旋轨道耦合计算方法    ( 1 2 ) (19/2171) haoguoyu 2015-01-21 2015-04-22 20:00:40 by blueybz
    [Gamess/ ] [已完结]Gamess能量分解的不收敛问题 (0/1453) 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 ) (12/2514) molx79 2015-04-03 2015-04-04 14:37:02 by molx79
    [Gamess/ ] [已完结]MOROKUMA分解方案 (0/632) zhangxy3359 2015-04-03 2015-04-03 09:35:32 by zhangxy3359
    [Gamess/ ] 为毛GAMESS都一年也没更新了？ (21/1095) ikea1984 2014-07-08 2015-03-29 09:55:35 by xjkong0915
    [Gamess/ ] [已完结]gamess如何mpi并行编译，并提交任务 (0/1308) 学员UKbkc5 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 (12/4393) 精神的飞行者 2013-05-19 2015-03-09 13:30:45 by ZqCSky
    [Gamess/ ] [已完结]跪求大神指导如何用gamess限制点群 (2/561) jthan 2015-02-05 2015-02-06 23:59:44 by beefly
    [Gamess/ ] [已完结][关贴]Gamess 赝势只能用于spdfg轨道？ ———— cc-pvtz-pp基组报错 (1/914) brothers 2015-01-20 2015-01-24 01:20:39 by brothers
    [Gamess/ ] （已找到原因 竟然是windows版gamess的问题......)Gamess迭代结果出现很多NaN (0/729) brothers 2015-01-23 2015-01-23 16:11:10 by brothers
    [Gamess/ ] [已完结][关贴]（已找到原因 竟然是windows版gamess的问题......) $LMOEDA--DFT分解能量的？ (0/514) brothers 2015-01-20 2015-01-20 22:43:59 by brothers
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