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[热点] 论文投稿求助 Scz_351351 2025-12-19 刚刚
[Gaussian] Gaussian计算的随机性    ( 1 2 ) (15/3777) lpsdu 2011-05-05 2011-05-08 18:04:04 by boylc789
[Gaussian] 能隙的计算 (0/3124) lixf 2011-05-07 2011-05-07 18:00:42 by lixf
[Gaussian] 关于输入文件共价键的问题！ (2/427) nybz1986lizi 2011-05-06 2011-05-06 19:47:55 by nybz1986lizi
[其他] 最近净是不幸的消息......    ( 1 2 3 4 5 ) (评阅+3) (45/5801) coolrainbow 2011-05-04 2011-05-06 11:35:34 by liujin06
[其他] JACS计算文章之二：    ( 1 2 ) (评阅+10) (13/2476) erylingjet 2011-05-05 2011-05-06 10:21:31 by gmy1990
[Gaussian] 【求助】苦苦寻求Gaussian (5/621) epassion 2011-03-28 2011-05-05 15:54:16 by wsyfenglang
[Gaussian] 如何将高斯计算结果以极坐标的形式输出 (0/515) kong我就是我 2011-05-05 2011-05-05 15:08:53 by kong我就是我
[Gaussian] 【求助】按论坛方法安装Gaussian09出错    ( 1 2 ) (10/2064) bjwang 2010-11-11 2011-05-05 10:44:56 by xiao72379
[Gamess/ ] CC理论的解析梯度早就有了，为什么GAMESS还没有加进去？ (2/774) coolrainbow 2011-05-04 2011-05-04 22:33:48 by chrinide
[Gaussian] 【求助】请高手指点出错原因 (16/2809) 低调先生 2011-03-16 2011-05-04 10:41:36 by wenxianliu
[Gaussian] 【求助】高斯计算出错，寻高手指点 (2/600) zhaolei1696 2011-04-08 2011-05-04 10:26:57 by wenxianliu
[Gaussian] 【求助】请问这是什么错误？ (4/1080) convenient 2011-04-07 2011-05-04 10:21:44 by wenxianliu
[个人文集] 【小卒个人文集】在量子化学与第一性原理领域，所谓牛人就是做简单工作的人    ( 1 2 3 ) (评阅+5) (25/4105) yjcmwgk 2011-03-14 2011-05-03 19:05:46 by 伟明
[其他] 师兄经常替大老板审理论化学的稿子 今天说了一些感人肺腑的言论    ( 1 2 3 4 5 6 .. 9 ) (评阅+3) (84/7264) pw91 2011-04-27 2011-05-03 16:16:56 by chenyee
[Gamess/ ] 【求助】Gamess 如何给原子加上其他轨道的Gaussians？ (5/695) ywfsxh 2011-02-18 2011-05-01 17:32:11 by ywfsxh
[Molpro/ ] 【求助】请教Molpro里如何计算Rydberg态 (5/1165) major016 2010-10-30 2011-05-01 11:13:08 by 风之飘渺
[Molpro/ ] 【求助】关于diagnal born oppenheimer correction (2/520) yaya_xiao 2011-03-06 2011-05-01 09:17:13 by xiaosui1982
[Gaussian] 高斯03和09可以在linux下同时安装吗？ (12/1939) ronnie5031 2011-04-26 2011-05-01 00:41:23 by ronnie5031
[量化图形 ] 【求助】DOS用什么软件可以模拟 谢谢 (7/982) Miracle922 2010-08-29 2011-04-30 09:41:23 by LuPeng5366
[Gaussian] 求助 (1/264) sjjnew101 2011-04-29 2011-04-29 22:19:32 by beefly
[Gamess/ ] 【求助】Gamess 安装报错？ (5/1621) ywfsxh 2011-01-23 2011-04-29 14:50:52 by xianxianlu
[HyperCh ] 【求助】NWCHEM编译 (1/695) quantum999 2010-12-30 2011-04-29 14:48:09 by xianxianlu
[Gaussian] 发现了Gaussian03个一个bug，Gaussian09已经修复 (0/503) dfjk-123 2011-04-28 2011-04-28 14:13:34 by dfjk-123
[其他] RSC数据库的Rss feed 连接是不是不可以用了？ (0/631) bianyuan2680 2011-04-28 2011-04-28 09:36:23 by bianyuan2680
[其他] 电子结构理论发展简图 (评阅+10) (6/1701) 375642546 2011-04-25 2011-04-27 19:41:38 by cenwanglai
[量化新手 ] 【求助】请问dmol中orbital cutoff和multipolar expansion怎么设置啊？ (1/2304) rongfu1937 2010-12-04 2011-04-27 19:13:21 by zengfp_buct
[量化新手 ] 【求助】请教帖子中6种4-取代芳基丁烯结构中烯键的稳定性次序，先赞助66币币 (15/2211) richen0564 2011-02-15 2011-04-27 18:34:34 by a349857460
[Gamess/ ] Activation Strain模型 (0/298) weixiguang 2011-04-27 2011-04-27 14:39:18 by weixiguang
[Gaussian] 大分子的虚频如何消除 (3/487) chunchi77726 2011-04-24 2011-04-27 09:30:08 by mchen10
[Gaussian] 【求助】IRC计算出错 (5/1186) zzti314 2010-12-13 2011-04-27 09:26:25 by mchen10
[Gaussian] 【求助】位置不同，自旋多重度不同？频率出错..... (6/1414) 371131990 2011-04-17 2011-04-27 09:14:18 by 雪狼乖乖
[Gaussian] 【求助】CIS 激发态的电子排布问题 (2/382) chuchu6816 2011-03-25 2011-04-26 17:33:31 by lihb734
[个人文集] 【coolrainbow个人文集】传说中的分子内的全部相互作用 (评阅+5) (QC强帖+1)(9/1285) coolrainbow 2011-01-15 2011-04-26 15:11:06 by chrinide
[Gaussian] 【求助】轨道交换问题 (7/1055) baihui1986 2010-11-16 2011-04-26 14:25:47 by fatpig8832
[其他] GaussSum2.2.0 读取log文件的问题 (2/376) bianyuan2680 2011-04-26 2011-04-26 14:18:35 by bianyuan2680
[其他] 【求助】请教各位虫友哪几款服务器或工作站适合量化计算? (3/1231) qing9819 2011-04-04 2011-04-26 13:42:20 by qing9819
[Gaussian] [关贴]【求助】G09荧光光谱例子 运行出错 (25/4597) tandz 2011-01-24 2011-04-26 09:55:16 by daiyulan85
[Gaussian] 【求助】用于测试高性能服务器的gaussian算例 (评阅+2) (13/1611) fooo 2011-03-07 2011-04-26 04:00:41 by fooo
[Gaussian] TS与RIC优选 (0/320) XYLF 2011-04-25 2011-04-25 20:32:45 by XYLF
[Semi-em ] 【转帖】一些量化半经验方法的缩写和全称对照 (3/1885) yjcmwgk 2009-08-24 2011-04-25 17:18:17 by boylc789
[Gaussian] 【求助】赝势优化的问题 (9/1518) zrcrong 2010-06-28 2011-04-25 16:20:20 by boylc789
[Gaussian] 【讨论】【求助】固定键长优化，成功收敛；不固定键长放开全优化不收敛？    ( 1 2 ) (11/1694) xiafuting 2010-10-29 2011-04-25 16:14:29 by boylc789
[Gaussian] 【求助】NMR预测 (1/332) 天下枫叶 2010-08-29 2011-04-25 16:13:36 by heyo_123
[Gaussian] 【求助】Atom List Editor 编辑了保存 但没变化 (1/332) renxingye 2011-03-23 2011-04-25 15:28:01 by renxingye
[NBO/AIM] 【求助】请问：EPA 分析是自然集居分析？还是能量布居分析法？ (4/865) linzhongaiguo 2010-08-16 2011-04-25 14:50:51 by linzhongaiguo
[量化新手 ] 【求助】有大连物化所的同学吗？ (2/396) jmlong 2010-12-30 2011-04-25 09:58:03 by pwzhou
[Gaussian] 【求助】优化2,3,7,8-TecDD+Cl的过渡态 (金币≥50)(2/45) liuyang092 2010-10-01 2011-04-25 07:28:56 by liuyang092
[Gaussian] 【讨论】关于结合能的比较，有个问题想不明白 (4/887) 倚天舰 2011-04-03 2011-04-24 12:28:56 by 鱼妃
[Gaussian] 【求助】TDDFT计算三重态能级，得到的值是负的，而且超过100 eV (5/860) hanchunmia 2011-04-14 2011-04-23 19:21:08 by xsm713
[Gaussian] 【求助】光化学反应过程中的自旋多重度 (13/1894) xieqingsky 2011-04-16 2011-04-23 14:57:06 by sslovepfy
[Gaussian] 【求助】有机小分子用什么函数优化比较好？ (9/1190) 我的未来bsm 2011-04-13 2011-04-22 22:05:48 by recoli
[Gaussian] 【求助】急救哪！！！ (1/361) onion007 2011-04-10 2011-04-22 17:14:08 by youzhizhe
[其他] [关贴]量子化学版，现招聘版主若干名，有意者请跟贴！ (评阅+10) (6/714) heyo_123 2011-04-21 2011-04-22 09:23:23 by liqx
[Gaussian] 【求助】怎样消除自旋污染 (9/1802) lixiaona158 2009-07-22 2011-04-22 09:18:24 by mchen10
[Gaussian] 【讨论】计算3分子体系的相互作用能（1个中性分子+一个阳离子+一个阴离子） (5/1654) 小白如水 2011-03-04 2011-04-21 11:26:47 by lily_mn
[NBO/AIM] 【求助】NBO分析 (6/1106) saradzj 2011-03-23 2011-04-20 20:53:37 by saradzj
[量化新手 ] 【求助】过渡态的虚频多大算正常？？ (2/2632) 书万里 2011-04-03 2011-04-20 18:48:48 by ice625
[Gaussian] 【求助】关于势能面扫描，老是出错！！！ (2/1097) suosuosky 2011-03-28 2011-04-20 15:50:11 by xj544
[Gaussian] 【求助】计算G09荧光例子时报错 (13/1625) daiyulan85 2011-04-15 2011-04-20 11:42:26 by daiyulan85
[ChemOff ] 【求助】chem 3D 软件功能完整版奖金币200 (6/1422) nlwxp 2011-04-05 2011-04-20 11:05:44 by nlwxp
[Gaussian] 【求助】用高斯计算UV (5/1118) yxk8712 2011-04-08 2011-04-20 10:04:49 by yxk8712
[Gaussian] 【求助】如何查看计算结果文件中的自旋污染值 (5/1030) lixiaona158 2011-02-09 2011-04-20 09:37:02 by zml2009
[ChemOff ] 【求助】急，急，急求pcmodel软件，版本高点，奖励金币250 (5/672) nlwxp 2011-04-01 2011-04-19 21:43:22 by nlwxp
[量化图形 ] [关贴]使用GaussSum所遇到的困扰 (2/374) gmy1990 2011-04-19 2011-04-19 18:42:09 by gmy1990
[Gamess/ ] 【求助】gamess中如何做限定电荷 (12/1460) zbb9356 2011-04-14 2011-04-19 17:36:38 by yflchx
[Gaussian] 【求助】chk文件转fchk文件出错 (4/2118) wuy069 2010-01-20 2011-04-19 17:02:29 by gmy1990
[其他] 【求助】Q-e值计算 (4/895) xingyu7087 2011-04-16 2011-04-19 15:31:20 by 棕榈树
[Gaussian] 【求助】活化能是 过渡态的吉布斯自由能减去反应物的吉布斯自由能吗？ (4/1927) ludeng 2011-04-17 2011-04-19 13:46:31 by ludeng
[Gamess/ ] 【求助】GAMESS: spin contamination in ORMAS and segmentation fault (12/1956) ywfsxh 2011-03-13 2011-04-18 22:14:58 by beefly
[Gaussian] 【求助】IRC 的ir文件走反了 (金币≥5)(9/106) renhe998 2011-04-17 2011-04-18 19:21:33 by renhe998
[其他] 【求助】求助怎样找原子具体的电势能值 (1/481) linen9669 2010-12-09 2011-04-18 18:23:58 by nlwxp
[Gaussian] T1过渡态的几何结构优化CASSCF和UHF比较 (0/325) cwdong8309 2011-04-18 2011-04-18 17:45:47 by cwdong8309
[量化新手 ] 【求助】用qst2和qst3同时找过渡态，结果是一样的    ( 1 2 ) (12/1444) 书万里 2011-04-15 2011-04-18 16:53:12 by honey宝贝
[量化图形 ] 【求助】求画图软件 (3/767) zhanping 2010-07-20 2011-04-18 16:24:40 by tongji888
[Gamess/ ] 【求助】初学GAMESS 一些问题请教？ (2/538) 3867826 2011-03-28 2011-04-18 15:40:10 by dfjk-123
[Gamess/ ] 【求助】求gamess 输入使用赝势基组与分裂基组的例子 (6/2179) li_hx2001 2009-08-22 2011-04-18 15:12:11 by dfjk-123
[Gamess/ ] 【求助】gamess 中6-311++G**怎么输入 (9/2904) gs树 2010-10-22 2011-04-18 15:11:02 by dfjk-123
[Gaussian] 【求助】BSSE of O2运行出错    ( 1 2 ) (17/1421) bjwang 2010-11-24 2011-04-18 13:16:39 by 何清
[版务] 【讨论】希望量化版块版务活跃起来，成为版主、专家顾问交流论坛事务和友情的场所。 (评阅+5) (3/330) cenwanglai 2011-03-30 2011-04-18 12:50:45 by cenwanglai
[量化新手 ] 【求助】新手，请高手帮帮忙，不甚感激 (3/826) 冷寂123 2011-04-11 2011-04-18 12:01:40 by 604179362
[Gaussian] 【求助】谁能告诉我为什么一算到这就停。。。。。 (5/1073) haweilan_sy 2011-04-16 2011-04-18 09:03:00 by haweilan_sy
[量化新手 ] 【求助】电子态1Δg，1∑+g，2p等怎么定义的， (8/2207) zhang302 2011-03-31 2011-04-18 03:53:08 by beefly
[Gaussian] 【求助】翻译 (1/322) ww1987 2011-04-17 2011-04-18 00:49:39 by recoli
[Gaussian] 【求助】内存问题 (1/245) blueybz 2011-04-17 2011-04-17 21:36:56 by jjww0001
[Gaussian] 【讨论】有没有算pi-pi作用比较靠谱的泛函 (8/2166) tiechong 2011-04-16 2011-04-17 20:13:30 by yongma2008
[Gaussian] 【转载】Gaussian入门技巧三（关于收敛问题） (评阅+3) (2/1618) honey宝贝 2011-04-01 2011-04-17 16:21:55 by xinglaidor
[Gaussian] 【求助】gaussian中如何算spin-projected energy？ (3/801) fatpig8832 2011-03-14 2011-04-17 15:03:42 by 奔鲨
[其他] 【求助】这个世界上为什么有那么多无良的老板！！    ( 1 2 ) (17/1476) 3867826 2011-04-12 2011-04-16 21:49:58 by sculhf
[Gaussian] 【求助】结构优化报错， (2/807) charityqi 2011-04-15 2011-04-16 18:58:56 by charityqi
[Gaussian] 【求助】求助 安装不了 (3/386) blueybz 2011-04-16 2011-04-16 18:34:30 by tangbohejin
[量化新手 ] 【讨论】分光光度常量讨论 (0/301) chunhuichang 2011-04-16 2011-04-16 15:13:40 by chunhuichang
[Linux应 ] 【求助】linux下的软件没法运行，怎么回事呢？ (1/397) QPQPOO 2011-04-16 2011-04-16 13:05:58 by gmy1990
[其他] 【求助】55个原子的20面体（Ih群） (2/397) meyhf 2011-04-15 2011-04-16 12:46:07 by gmy1990
[Multiwfn] 【求助】Multiwfn导入fch文件时出现：should add "6d 10f" keyword (3/809) gufengmei 2011-04-16 2011-04-16 12:41:48 by gmy1990
[Gaussian] 【求助】在原有输出文件的基础上增加输出的方法 (6/786) psichologist 2011-04-14 2011-04-15 21:37:00 by sobereva
[量化新手 ] 【求助】我是新手，求助各种计算基组的修正因子！谢谢！ (2/478) Captain-Jack 2011-04-15 2011-04-15 16:48:40 by juejun_001
[ADF/Dal ] 【求助】ADF计算激发态出现震动强度为零 (1/437) qchemq 2011-04-03 2011-04-15 16:40:15 by 扎西彭措
[量化新手 ] 【求助】关于能量 (2/340) 书万里 2011-04-14 2011-04-15 15:59:20 by 书万里
[Gaussian] 【求助】请教有关前线轨道里的刺激轨道效应 (0/335) conan3020 2011-04-15 2011-04-15 14:41:39 by conan3020
[Gaussian] 【求助】关于Root和Nstates (10/2239) suosuosky 2011-04-06 2011-04-15 13:32:00 by suosuosky
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