24小时热门版块排行榜    

申请当版主 | 存档区 |应助排行|QC强帖排行 小木虫论坛-学术科研互动平台 » 计算模拟区 » 量子化学 订阅

管理团队 (金币库 106949 充值 )

主管区长：
月只蓝小红豆
主管版主：
zhou2009paramecium86

杰出贡献者

专家顾问：
beeflyjieweiggdh卡开发发dxcharlaryjpchou
荣誉版主：
lei0736zzgybwuli8aylayl08nono2009fegg7502zzy870720zuuv2010csfn御剑江湖yjcmwgkgmy1990ben_ladengcenwanglailjw4010
荣誉成员：
erylingjetheyo_123gkf高
19059169/191首页上一页167168169170171172下一页
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
回帖排序 发表排序 刷新页面  |  交流  |  求助  |  资源精华区 作者 最后发表
[热点] 西南交通大学国家级人才团队2026年博士研究生招生（考核制）—机械、材料、力学方向 211Prof 2026-01-28 刚刚
[Gamess/ ] 【求助】GAMESS激发态如何averaged state density？ (1/413) ywfsxh 2011-02-16 2011-02-17 02:49:29 by ywfsxh
[Gamess/ ] 【求助】重新安排轨道，不起作用 $guess norder iorder (4/534) ywfsxh 2011-02-16 2011-02-17 01:03:35 by beefly
[Gamess/ ] 【求助】PC-Gamess 多核运算 (1/636) sizj 2011-02-16 2011-02-17 00:05:45 by galaxyqtm
[Gaussian] 【求助】S1态跃迁，如何区分S1-S0和S1-S2 (0/280) kerro 2011-02-16 2011-02-16 23:12:25 by kerro
[Gaussian] 【求助】请问NPA电荷和NBO电荷有什么区别？ (7/5596) dogone 2011-02-09 2011-02-16 09:21:44 by dogone
[量化图形 ] 【求助】高斯view里看振动频率问题 (1/963) smartly 2011-02-15 2011-02-16 09:11:22 by manson1998
[Gaussian] 【求助】优化时，第三项（Maximum Displacement）NO，怎么办 (1/1245) s060604014 2011-02-15 2011-02-15 22:10:52 by recoli
[Gaussian] 【求助】如何计算Ramman intensity？ (3/420) minmin_0082003 2011-02-14 2011-02-15 18:02:30 by minmin_0082003
[Gaussian] 【求助】如何用Gaussian计算过渡金属的反铁磁的高自旋态 (4/877) huangshp 2011-01-26 2011-02-15 16:18:57 by huangshp
[Gaussian] 【求助】gaussian计算中出现的一个问题 (2/431) baoyuan6969 2011-02-14 2011-02-15 12:48:50 by fatpig8832
[量化新手 ] 【求助】知道能量差 怎样转化成ee值？ (5/1245) ludeng 2011-02-12 2011-02-15 09:20:59 by manson1998
[Gaussian] 【分享】刚刚结束的gaussian任务...最后的伟人名言... (评阅+1) (8/1624) fatpig8832 2010-10-26 2011-02-15 00:02:04 by 配位键
[Gaussian] 【求助】普通氧的总自旋量子数 (2/2091) chivasqaz 2011-02-14 2011-02-14 23:53:02 by 配位键
[HyperCh ] 【求助】急需hyperchem中文说明书 (3/1375) 马丁林 2010-05-06 2011-02-14 18:32:45 by tangbohejin
[Gaussian] 【求助】有奖答题：如果在linux上提着的任务还没算完，然后把*.out文件剪切出来了.... (5/849) ludeng8710 2010-12-12 2011-02-14 15:03:01 by xioooli
[Gaussian] 【求助】高斯优化某阴离子自旋多重度为2时，分子轨道含义及其怎么命名呢？ (8/2248) 阿泰斯特 2011-02-11 2011-02-13 23:25:02 by hexinchem
[Gaussian] 【求助】【gaussain求助】用ipcm和bondi计算溶剂化能的输入文件是怎样的？ (0/411) mjli 2011-02-13 2011-02-13 21:09:07 by mjli
[Gaussian] 【求助】不太理解吉布斯函数G... (5/942) ludeng 2011-02-12 2011-02-13 10:50:30 by ludeng
[Gamess/ ] 【求助】Gsmss 运行dk3.f是发现简并态能量不一致，说是要做spherically averaged dens (4/477) ywfsxh 2011-02-11 2011-02-13 01:20:55 by ywfsxh
[其他] 【求助】有关分子振动，跃迁时，辐射的光是球面的？还是定向的？ (2/315) 愚公8538 2011-02-11 2011-02-12 15:08:39 by kekexili_08
[Gamess/ ] 【求助】关于MCSCF计算？ (2/549) ywfsxh 2011-02-07 2011-02-12 14:04:30 by nwwolfchj
[Gaussian] 【求助】Inversion failed in FormBG. (0/1299) kathy2008 2011-02-12 2011-02-12 11:32:18 by kathy2008
[Gaussian] 【求助】TDDFT优化激发态是否一定要用基态构型做为输入构型 (5/1323) kerro 2011-02-11 2011-02-12 10:40:20 by kerro
[量化图形 ] 【求助】这个mesh图怎么做的？    ( 1 2 ) (14/1527) funk223 2011-01-15 2011-02-11 23:30:04 by huangry2006
[Gaussian] 【求助】td和溶剂化效应的问题    ( 1 2 ) (13/1684) huangshp 2011-02-07 2011-02-11 00:31:14 by galaxyqtm
[Linux应 ] 【转载】分享Fedora安装教程 (评阅+10) (0/365) yongma2008 2011-02-10 2011-02-10 05:55:43 by yongma2008
[Gaussian] 【求助】gaussview画轨道出错 (6/1297) huangshp 2011-02-08 2011-02-09 18:30:48 by ggdh
[Gaussian] 【求助】polymer如何限制優選結構 (2/275) chunchi77726 2011-02-08 2011-02-09 10:16:53 by chunchi77726
[版务] 【其他】应广大虫友要求 本版新增子版“Linux应用” (5/474) yjcmwgk 2011-02-02 2011-02-08 17:01:31 by userhung
[Gaussian] 【求助】TDDFT垂直激发：110 -〉109 (3/470) kerro 2011-02-01 2011-02-07 11:43:16 by 8tao7
[NBO/AIM] 【求助】求助NBO3.5和NBO5.0的手册，以及GENNBO的说明书 (3/915) liuyusuc 2011-01-07 2011-02-06 14:21:50 by boylc789
[Gaussian] 【求助】关于绝热电离势AIP的问题 (1/538) hustyh0801 2011-01-23 2011-02-06 14:16:58 by boylc789
[Gaussian] 【求助】ERROR 分析求助 (1/430) isabellee 2011-02-04 2011-02-05 19:53:48 by ggdh
[其他] 【调查】量子化学版 春节拜年贴    ( 1 2 3 ) (28/1944) yjcmwgk 2011-01-29 2011-02-04 14:27:06 by nash603
[Gaussian] 【求助】大家新年好，请教个问题 (1/364) forestwolf9291 2011-02-04 2011-02-04 12:42:38 by leave
[Linux应 ] 【求助】急求linux命令。 (3/772) kathy2008 2011-01-04 2011-02-03 05:42:35 by mchen10
[Linux应 ] 【求助】在linux下计算的chk文件在win下gaussview不能查看，该怎么办？ (2/793) hq2010 2010-12-17 2011-02-02 19:27:17 by hq2010
[量化新手 ] 【讨论】今天才发现在linux下%nproc=8和%nprocshared=8是一样的 (1/3069) boylc789 2010-12-17 2011-02-02 19:27:00 by qzhaosdu
[Linux应 ] 【求助】linux下高斯安装遇到问题了 (3/1217) hhaifeng 2010-11-20 2011-02-02 19:25:46 by guohui_Hao
[Linux应 ] 【求助】linux 下高斯在运行 但是最多两核 (7/1631) guocs2005 2010-11-18 2011-02-02 19:25:09 by boylc789
[其他] 【讨论】ChemBioOffice (3/692) jimuwei 2011-01-18 2011-02-02 16:55:39 by yjcmwgk
[Gaussian] 【求助】加上C60优化后，5个噻吩分子不是线性 (1/258) kathy2008 2011-02-01 2011-02-02 16:54:51 by yjcmwgk
[Gaussian] [关贴]【求助】Gaussian 计算因停电中断续算问题 (3/3406) xmzhong 2011-01-27 2011-02-01 02:51:31 by kerro
[Gaussian] 【求助】如何用broken-symmetry methodology? (2/489) huangshp 2011-01-31 2011-01-31 14:57:26 by ggdh
[Gaussian] 【求助】做势能曲线扫描时停电了，作业怎么能接上呢？ (1/400) llhxaustin 2011-01-31 2011-01-31 09:46:15 by llhxaustin
[Gaussian] 【求助】并十苯基态为三重态怎么理解 (6/1135) yifengchen132 2011-01-19 2011-01-30 20:43:54 by ZJboy
[Gaussian] 【求助】电子密度问题-如何回答评审人的问题？急啊 (10/1914) sunday6392 2011-01-25 2011-01-30 15:07:05 by qzhaosdu
[NBO/AIM] gaussian 计算错误。望大虾们帮助 (2/392) zhang302 2010-12-09 2011-01-30 11:06:54 by yjcmwgk
[量化图形 ] 【求助】请问 Gview 可以显示原子的孤对电子不？ (4/1046) ludeng8710 2011-01-14 2011-01-28 22:41:09 by ggdh
[量化图形 ] 【求助】前线轨道分析 (5/1921) majun04 2011-01-10 2011-01-28 22:30:39 by ggdh
[其他] 【求助】谁有FULLGEN软件，给我传一份呗？如果还有说明书就更好了，谢谢大家了 (0/179) wutongshun 2011-01-28 2011-01-28 14:56:40 by wutongshun
[Gamess/ ] [专家] 【其他】想不到GAMESS的老大还有个日本名字 (8/860) beefly 2011-01-26 2011-01-27 23:07:48 by beefly
[Gaussian] 【求助】如何保存IRC计算的chk文件？已解决，请退还金币 (3/565) zhongcm 2011-01-26 2011-01-27 21:00:46 by boylc789
[Gaussian] 【求助】irc半路死了，怎么处理呀？谢谢咯~ (4/650) ludeng8710 2011-01-20 2011-01-27 17:50:26 by boylc789
[Molpro/ ] 【原创】MCSCF计算中怎么冻结C原子的1s轨道 (2/652) yaya_xiao 2011-01-23 2011-01-27 17:48:45 by boylc789
[Gaussian] 【求助】casscf 算excited state 如何設定想要的point group (3/856) chunchi77726 2011-01-24 2011-01-27 11:06:28 by chunchi77726
[Gamess/ ] 【求助】 关于gamess的计算 (5/902) zhaolz 2008-12-13 2011-01-27 04:49:22 by ywfsxh
[Gaussian] 【求助】请问深腾上gaussian计算得到的chk文件怎么用window的G view查看？ (0/252) il701 2011-01-26 2011-01-26 10:49:37 by il701
[其他] 【求助】谁有FULLGEN软件，给我传一份呗？如果还有说明书就更好了，谢谢大家了 (0/248) wutongshun 2011-01-25 2011-01-25 15:43:37 by wutongshun
[Gaussian] 【求助】请教几种电荷布局分布方法的优劣比较 (1/425) topten-gg 2011-01-24 2011-01-25 08:33:49 by sobereva
[量化新手 ] 【求助】自旋多重度与开闭壳计算方法 (5/1670) hustyh0801 2011-01-21 2011-01-25 00:33:32 by galaxyqtm
[Gaussian] 【求助】高斯计算有机分子吸附金属表面 (4/1182) 星云4 2011-01-10 2011-01-24 21:41:03 by chuanan027
[Gaussian] 【求助】formchk时出现的问题 (1/427) 胡伟 2011-01-24 2011-01-24 21:21:08 by zhangguangping
[其他] 【转载】不如知更鸟 (3/473) yalefield 2011-01-23 2011-01-24 20:23:37 by recoli
[Gaussian] 【求助】乙腈的介电常数疑惑 (1/3080) ruby0218 2011-01-12 2011-01-24 20:03:24 by minisun
[Gaussian] 【求助】继续求助Electronic surface potential的计算 (3/711) 北京一叶567 2011-01-14 2011-01-24 19:44:48 by minisun
[Gaussian] 【求助】iop(5/13=1) optcyc=90 freq是什么意思 (3/2057) a-b-c 2010-11-07 2011-01-24 10:18:14 by ZJboy
[Gaussian] 【求助】高斯优化并计算频率时收敛标准 Convg大了好还是小了好 (6/2041) ZhangXH 2011-01-21 2011-01-23 22:41:19 by libaozhen
[Gaussian] 【求助】在结构中想让N原子带一个电荷该怎么设置？ (4/1419) ludeng8710 2011-01-21 2011-01-23 15:24:31 by ludeng8710
[Molpro/ ] 【求助】**********关于MOLPRO计算体系和基组大小 (2/628) gothicfat 2010-12-25 2011-01-23 12:04:07 by yaya_xiao
[Gaussian] 【转帖】Gaussian03W E01(内含下载地址) (33/4631) Jasminer 2009-07-21 2011-01-22 22:31:09 by ruby0218
[其他] 【求助】分子的动能与分子的质量有关吗？分子平均动能的公式是什么？ (3/1215) ichandihr 2011-01-06 2011-01-22 22:25:30 by yoghurt117
[其他] 【其他】小卒感觉很委屈    ( 1 2 3 ) (评阅+5) (22/2243) yjcmwgk 2011-01-06 2011-01-22 22:22:35 by yoghurt117
[Gaussian] 【求助】win和linux下gaussian输入文件的区别？ (6/1604) jj2006 2011-01-17 2011-01-22 22:12:29 by yoghurt117
[量化图形 ] 【求助】高斯view单点能后如何连上显示断开的化学键 (3/1426) funk223 2011-01-14 2011-01-22 22:03:07 by yoghurt117
[Gaussian] 【求助】关于PUHF输入文件的格式 (0/348) kathy2008 2011-01-22 2011-01-22 13:29:30 by kathy2008
[Gaussian] 【求助】有没有人用Gaussian程序使用embedded cluster models 研究晶体中掺杂的激发态 (2/521) jsheng5059 2011-01-21 2011-01-22 09:45:41 by jsheng5059
[Gaussian] 【求助】如何用高斯算化学反应平衡常数? (8/2151) hyybjn 2011-01-13 2011-01-22 06:21:14 by hyybjn
[量化图形 ] 【求助】gaussian view画图时键长怎么调整    ( 1 2 ) (10/3865) wingcha 2011-01-16 2011-01-21 21:03:44 by jimuwei
[Gaussian] 【求助】关于高斯问题 (金币≥500)(4/85) 冰bingice 2011-01-18 2011-01-21 21:02:23 by jimuwei
[Gaussian] 【求助】做过渡态方法的异同 (2/365) killfox111 2011-01-07 2011-01-21 09:08:57 by manson1998
[Gaussian] 【求助】请教计算raman频率的步骤 (15/1164) 学员7x1BDe 2011-01-18 2011-01-20 23:06:21 by yzw525838362
[Gaussian] 【求助】用高斯能否计算不同温度的催化反应过程 (3/961) xiaojivan 2011-01-20 2011-01-20 22:03:04 by manson1998
[其他] 【其他】铁打的论坛 流水的答疑者 (1/303) pw91 2011-01-14 2011-01-20 20:14:07 by boylc789
[量化图形 ] 【求助】用gview怎么画直链的聚乙烯？ (4/1041) 学员7x1BDe 2011-01-18 2011-01-20 20:11:14 by boylc789
[Gaussian] 【求助】酰胺基最多可以和几个水分子形成氢键？ (金币≥200)(3/37) 晓玉儿 2011-01-18 2011-01-20 20:02:27 by boylc789
[Gaussian] 【求助】开壳层分子的CAS计算 (1/502) ikea1984 2011-01-18 2011-01-20 20:01:09 by boylc789
[其他] 【讨论】基函数 (1/256) loveanygirl 2011-01-18 2011-01-20 20:00:02 by boylc789
[Gaussian] 【求助】gaussian S-Value 怎么判断的啊？ (3/508) chuchu6816 2011-01-18 2011-01-20 19:58:24 by boylc789
[其他] 【求助】有关化学键的离子性计算的经典文献 (0/166) liuyusuc 2011-01-20 2011-01-20 18:35:20 by liuyusuc
[Gaussian] 【求助】请问电子发生跃迁，HOMO与LUMO之间能级差最多不能超过多少？ (0/414) dingfmail 2011-01-20 2011-01-20 16:07:58 by dingfmail
[其他] 【求助】J PHYS CHEM A(JPCA) 投稿要求，急 (1/562) 左边8399 2011-01-18 2011-01-20 15:27:46 by 3867826
[Gaussian] 【求助】优化激发态914出错，Unable to match L and R vectors in BiOrth. (1/494) zhengwl350 2011-01-18 2011-01-20 11:57:27 by tiechong
[Gaussian] 【求助】怎么判断成键类型是离子键还是共价键 (5/2620) sunday6392 2011-01-19 2011-01-20 00:30:06 by beefly
[Gaussian] 【求助】请问 能不能实现这样的计算 (2/346) topten-gg 2011-01-18 2011-01-18 22:44:43 by topten-gg
[Gaussian] 【求助】Gauss扫描二聚体的能量曲线过程中能量出现波动 (8/932) xiaowu787 2011-01-12 2011-01-18 20:05:47 by xiaowu787
[Gaussian] 【求助】高斯中求过渡态TS (1/593) 雪比亚麻布 2011-01-17 2011-01-18 16:39:01 by yan824
[其他] 【求助】Si原子基态光谱支项怎么求？ (2/7088) chemfox08 2011-01-17 2011-01-18 14:35:05 by aqyangliu
[其他] 【其他】计算区刊物RCS创刊啦!    ( 1 2 3 4 5 6 .. 25 ) (评阅+200) (242/11367) yjmaxpayne 2009-11-12 2011-01-18 11:01:22 by wwjm0571
[量化新手 ] 【求助】文献 (0/208) efeyer 2011-01-18 2011-01-18 10:19:44 by efeyer
19059169/191首页上一页167168169170171172下一页
相关版块跳转
查看