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
19059122/191首页上一页120121122123124125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] 限项规定 newfuzzy1 2026-01-25 刚刚
[Linux应 ] [已完结][关贴]ubuntu下如何安装gaussview？ (1/2203) popeye.cn 2012-10-18 2012-10-20 14:41:51 by 043114076
[Gaussian] [已完结]上海超算中心 gaussian09 (1/827) xxjiang 2012-10-18 2012-10-20 10:57:18 by 蓝云星
[其他] 碳碳键，碳硫键等等键长 (0/2113) darmer 2012-10-20 2012-10-20 08:56:06 by darmer
[Gaussian] 【求助】关于前线分子轨道理论 (8/2834) 新世纪 2010-06-04 2012-10-20 06:26:59 by gkf高
[Gaussian] avxz计算结果的收敛规律 (7/847) kent1022 2012-10-11 2012-10-20 00:42:11 by beefly
[Molpro/ ] [已完结]请问mrci 和mrci+q的区别 (8/2550) luqing6879 2012-09-30 2012-10-19 23:39:15 by luqing6879
[ADF/Dal ] [已完结]dalton运行报错 (0/396) 迷茫的小飞侠 2012-10-19 2012-10-19 23:12:48 by 迷茫的小飞侠
[量化新手 ] [已完结]在线等，vasp交不上作业 (3/565) sophia1988 2012-10-19 2012-10-19 22:05:04 by sophia1988
[量化图形 ] [已完结]Dmol3查看自旋污染 (0/352) xyj880506 2012-10-19 2012-10-19 21:34:57 by xyj880506
[Gaussian] 高斯09非零频超极化率的输出问题 (0/341) xxjiang 2012-10-19 2012-10-19 16:04:21 by xxjiang
[Gaussian] [已完结]求助一篇用gaussian03计算的文献 (0/208) wofjg2008 2012-10-19 2012-10-19 15:11:22 by wofjg2008
[其他] 碳原子和其他原子键合能力及相应的键长 (1/646) darmer 2012-10-18 2012-10-19 10:49:40 by darmer
[量化新手 ] 【求助】用qst3算过渡态前需要对应三方面的原子序数，大家有什么好的经验没有 (7/1781) 书万里 2011-04-01 2012-10-19 07:45:43 by wangyan10
[其他] [已完结]帮我看下有没有这样的物质    ( 1 2 ) (16/1271) lihao_1990 2012-10-15 2012-10-19 00:45:42 by virtualzx
[Gaussian] [已完结]广州服务器较好的供应商 (2/468) 快乐至上7868 2012-09-26 2012-10-18 23:53:15 by 棉签
[其他] [已完结]关于去质子化和氢转移的疑惑 (0/1154) liangshash 2012-10-18 2012-10-18 17:17:05 by liangshash
[Linux应 ] [已完结]Failed to open output temp file (0/997) ivylxjlove 2012-10-18 2012-10-18 17:16:46 by ivylxjlove
[Gaussian] 高斯可以计算升温下的反应吗？ (9/1853) xiongb123456 2012-10-16 2012-10-18 14:19:34 by luolun2008
[Gaussian] [已完结][关贴]跑NMR的问题 (0/206) 铁甲威虫 2012-10-15 2012-10-18 09:30:32 by 铁甲威虫
[Gaussian] [已完结]谁有势能面扫描的例子，能给一个给我否？ (0/306) zyj8119 2012-10-15 2012-10-18 09:29:45 by zyj8119
[其他] [已完结][关贴]PolyRate fu40文件的输入 (0/430) yaoqian0503 2012-10-16 2012-10-18 09:28:21 by yaoqian0503
[Gaussian] [已完结]溶剂化CIS频率分析出错 (0/320) ZCY2009 2012-10-16 2012-10-18 09:26:48 by ZCY2009
[其他] [已完结]什么是中心基团 (0/297) ping_liu 2012-10-17 2012-10-18 09:25:29 by ping_liu
[Gaussian] [已完结]为什么我用高斯3计算优化甲烷的结构就一直报错啊？ (1/505) 泡泡咕咕龙 2012-10-17 2012-10-18 09:22:38 by zhou2009
[Linux应 ] [已完结]求助大家,不同催化剂条件下机理是否有变化? (0/241) znq1199 2012-10-18 2012-10-18 09:09:40 by znq1199
[Gaussian] [已完结]高斯BSSE求助 (8/1309) 717414324 2012-10-16 2012-10-17 20:58:57 by 717414324
[Gaussian] [已完结]激发态计算 (1/384) zml2009 2012-10-16 2012-10-17 19:17:30 by lengcan1012
[ADF/Dal ] 【分享】ADF band版块介绍 (12/1662) yjr 2009-05-20 2012-10-17 19:02:39 by kaletoppest
[Gaussian] [已完结]td=(nstates=N)问下N根据什么来取。。 (1/1168) haifengshi 2012-10-17 2012-10-17 16:25:23 by loovfnd
[Gaussian] 出现四个yes 却出现不收敛 9999错误 (18/2867) juty136 2012-07-30 2012-10-17 16:12:26 by oyljw
[Gaussian] [已完结]关于自由基的问题 (7/1462) haixia689 2012-10-03 2012-10-17 15:57:31 by damihu2011
[Gaussian] [已完结]gaussian 高性能计算问题    ( 1 2 ) (10/1285) 铁甲威虫 2012-10-16 2012-10-17 14:53:45 by 铁甲威虫
[其他] [已完结]光学软件或者算法 用来模拟荧光随浓度变化的真 (1/263) 466468057 2012-10-17 2012-10-17 08:50:25 by 466468057
[Gaussian] [已完结]Harvey教授的MECP crossing 2009程序包 (2/591) lipeng87 2012-10-17 2012-10-17 08:49:09 by luolun2008
[Gaussian] [已完结]过渡态能量问题(站内搜了没有找到类似的情况) (1/1206) lxhlxh052c 2012-10-15 2012-10-16 22:14:22 by yanrding
[ADF/Dal ] [已完结]优化一个结构，Co+苯环，请问用什么方法能做出来 (1/556) scpchaos 2012-10-16 2012-10-16 15:45:27 by zhongshidaxt
[其他] [已完结][关贴]大气中O2的浓度是多少，用于动力学计算的 (3/471) yxj1986111 2012-10-16 2012-10-16 14:12:14 by yxj1986111
[其他] [已完结]therlmal smearing (4/582) zhaojy008 2012-10-14 2012-10-16 14:05:28 by zhaojy008
[量化图形 ] [已完结][关贴]g-C3N4的晶胞 (3/2063) 楚笑笑生 2012-10-15 2012-10-16 12:55:00 by CKX
[量化新手 ] 【求助】求助极化子，双极化子，孤子相关资料？ (1/434) erinic 2010-11-03 2012-10-16 12:19:21 by damihu2011
[Gaussian] [已完结]为什么电中性的结构比离子性的结构能容易解离 (1/229) 婷婷-啦啦 2012-10-15 2012-10-16 11:28:44 by 婷婷-啦啦
[Molpro/ ] [已完结]MOLPRO问题求助 (金币≥10)(3/163) jujiao201060 2011-05-30 2012-10-16 07:57:32 by lipeiling
[Molpro/ ] [已完结]各位大侠，求帮助！ (1/805) superzxm2009 2011-08-20 2012-10-16 07:50:42 by lipeiling
[其他] [已完结]电子跃迁时吸收的能量必须正好等于两个能级的能量差吗 (4/3266) jekijess11 2012-10-13 2012-10-16 04:46:22 by songping92
[其他] [已完结]遗传算法搭建团簇稳定构型 (8/1695) slttgb 2012-10-07 2012-10-15 21:57:15 by slttgb
[文章故事] 求一本入门级 量子化学 的书籍 (11/2119) SPYchemistry 2012-04-21 2012-10-15 16:31:33 by 在水一方853
[Gaussian] [已完结][关贴]选择测试方法 (0/174) 铁甲威虫 2012-10-15 2012-10-15 14:26:21 by 铁甲威虫
[Gaussian] [已完结]跑IRC的问题 (6/609) 铁甲威虫 2012-10-14 2012-10-15 12:43:34 by 铁甲威虫
[Gaussian] [已完结]关于氢键的问题 (4/893) 903566945 2012-10-12 2012-10-15 10:38:51 by lxhlxh052c
[Gaussian] [已完结]想用高斯计算离子对之间势能，请教下大致操作流程，本人刚接触这方面 (1/543) zx2456 2012-10-15 2012-10-15 09:57:23 by blackdogzmz
[Gaussian] [已完结][关贴]请教高斯09算溶剂效应及能量校正问题，多送金币+小红花    ( 1 2 ) (19/3574) sesy 2012-10-11 2012-10-14 15:36:36 by sesy
[Gaussian] 关于高斯计算BDE问题 (5/1238) 111222000 2012-10-09 2012-10-14 11:13:53 by 111222000
[Gaussian] [已完结]mp2(full)/aug-cc-pvdz 的频率 (0/318) kxhanna 2012-10-14 2012-10-14 10:56:36 by kxhanna
[Gaussian] [已完结]如何在gaussian09中应用MC3BB泛函，应如何设置参数呢？ (QC强帖+1)(9/1787) 泊轩涯 2012-09-26 2012-10-14 10:18:24 by 泊轩涯
[Gaussian] [已完结]两种反应路径，哪一种更有利？    ( 1 2 3 ) (25/2735) nnipp 2012-07-19 2012-10-13 16:52:46 by a94259425
[其他] [已完结]高对称性金属簇的建模 (2/379) minmin_0082003 2012-09-18 2012-10-13 15:56:03 by hakuna
[Gaussian] [已完结]大家帮忙看看这个审稿意见怎么回答（急） (2/594) LuPeng5366 2011-06-10 2012-10-13 12:31:36 by kngshuai
[其他] GMIN：A program for finding global minima (5/1215) gongyiweimu 2012-07-26 2012-10-13 12:29:33 by gongyiweimu
[Gaussian] [已完结]cpu使用率 (6/823) zml2009 2012-10-11 2012-10-13 11:43:25 by gujing136
[Gaussian] [已完结]CCSD 超极化率 (4/594) xxjiang 2012-09-03 2012-10-13 10:25:20 by sleeptiger
[Gaussian] [已完结]Effective core potentials (0/797) 4010808 2012-10-13 2012-10-13 09:35:21 by 4010808
[Gaussian] [已完结][关贴]ntrex1：Bad file descriptor (3/3656) leospindrift 2012-04-26 2012-10-13 06:10:13 by 倩430
[Gaussian] [已完结]高斯计算荧光 (0/882) joeyphone 2012-10-11 2012-10-12 20:40:20 by joeyphone
[量化新手 ] [已完结]Renner-Teller effect (2/324) luqing6879 2012-10-11 2012-10-12 20:40:01 by luqing6879
[Gaussian] [已完结]50金币 寻找过渡态求助，请高手们指点    ( 1 2 ) (11/1116) li_shuangyan 2012-10-09 2012-10-12 16:49:35 by sesy
[其他] [已完结](p-EHDP-PPV)中文名字是什么？ (0/1222) 442699732 2012-10-12 2012-10-12 11:40:02 by 442699732
[Gaussian] [已完结]新手想用ECD计算绝对构型 求指点 应该从什么地方入手 (0/393) genghuichun 2012-10-12 2012-10-12 11:08:55 by genghuichun
[ADF/Dal ] [已完结]ERROR DETECTED: kfopvr: Attempt to open unknown variable : Hybrid Exen SCF (0/885) wucx1234 2012-10-12 2012-10-12 10:40:34 by wucx1234
[Gaussian] [已完结]用高斯计算分子的磁性大小 (0/981) liyunxia6688 2012-10-12 2012-10-12 10:23:49 by liyunxia6688
[Gaussian] [已完结]离子液体的密度 (0/219) smile_sky 2012-10-12 2012-10-12 10:17:27 by smile_sky
[量化新手 ] [已完结]请问下如何判断一个原子和一个分子是否会发生反应 (0/1069) lihao_1990 2012-10-12 2012-10-12 10:16:14 by lihao_1990
[ADF/Dal ] [已完结][关贴]求linux版2012的ADF安装教程    ( 1 2 ) (14/2279) wozecheng 2012-09-12 2012-10-12 10:09:38 by wozecheng
[Gaussian] [已完结]gaussview 出现“Failed to read fragment file”问题的解决办法 (5/4050) tiancj 2012-03-26 2012-10-12 07:46:13 by 伊雪张
[其他] 用turbomole模拟的时候出现了nan的错误怎么办 (0/209) qxd568910294 2012-10-11 2012-10-11 22:23:11 by qxd568910294
[Gaussian] [已完结]求建模文件 (0/161) zhurl123 2012-10-11 2012-10-11 21:16:35 by zhurl123
[Gaussian] [已完结]量子化学 键能 (8/1143) appletree 2012-10-07 2012-10-11 19:15:13 by 奔鲨
[Gaussian] [已完结]优化盐分子用什么泛函 (0/303) Andsharia 2012-10-11 2012-10-11 17:19:55 by 赵红霞
[Gaussian] 【求助】Al6 cluster求助！    ( 1 2 ) (12/988) wang0912302 2010-07-28 2012-10-11 15:25:36 by yuanzhiqin.119
[Gaussian] [已完结]优化计算顺利完成，但chk文件打开出错 (1/371) zhurl123 2012-10-11 2012-10-11 15:23:12 by zhurl123
[Gaussian] 【求助】如何将电脑联在一起做高斯计算 (10/2067) junjun131407 2010-11-30 2012-10-11 15:10:32 by liguanghua
[Gaussian] [已完结]频率计算出现了这个错误提示 (6/648) zhurl123 2012-10-09 2012-10-11 14:58:40 by zhurl123
[Gaussian] 【求助】如何计算有机小分子的三重态能级（T1-S0）？    ( 1 2 ) (12/5254) xtdut 2009-11-06 2012-10-11 12:23:25 by gxj617
[Gaussian] [已完结]求各位找篇文献 (0/182) leon11012 2012-10-11 2012-10-11 10:59:57 by leon11012
[Gaussian] [已完结][关贴]如何做出模拟的光谱呢求各位大神 (1/230) 铁甲威虫 2012-10-10 2012-10-11 10:04:17 by 铁甲威虫
[Gaussian] [已完结]势能曲线问题求助 (0/216) 红色石头6739 2012-10-10 2012-10-11 08:15:30 by 红色石头6739
[量化新手 ] [已完结]What is "vibrational angular momentum" (0/189) luqing6879 2012-10-11 2012-10-11 08:13:04 by luqing6879
[ADF/Dal ] [已完结][关贴]ADF 中t21文件如何转化为文本格式可读？ (2/749) gongyiweimu 2012-10-10 2012-10-11 06:55:17 by nh13
[Gamess/ ] [已完结]请问如何在Gamess输入文件里修改某个原子的VDW半径 (1/729) ghcacj 2011-06-07 2012-10-11 05:51:00 by dixonsion
[Gaussian] 【求助】如何计算线性分子的Renner-Teller效应 (QC强帖+1)(4/1404) mojie1987 2011-01-24 2012-10-11 05:27:38 by luqing6879
[Gaussian] [已完结]求助有关黄酮类的文献 (1/401) haifengshi 2012-10-10 2012-10-10 23:25:47 by 铁甲威虫
[Gaussian] 势能面扫描用半经验或分子力场来可以吗？ (3/1041) weifengytfh 2012-10-09 2012-10-10 22:30:56 by 游子8921
[量化新手 ] [已完结]关于DZVP基组的一个问题 (1/1641) 278693923 2012-10-10 2012-10-10 22:29:01 by sobereva
[Gaussian] 高斯计算出错 (8/636) 111222000 2012-10-10 2012-10-10 22:06:51 by 111222000
[Gaussian] [已完结]含Sm体系计算出错！求解！ (4/909) stalart 2012-09-28 2012-10-10 21:51:10 by stalart
[Gaussian] [已完结]NICS结果疑问 (3/797) cug_zhang 2012-10-10 2012-10-10 21:48:54 by lihb734
[Gaussian] [已完结][关贴]gaussian的bug？优化出来的的分子最后变成一个球，贴出来大家帮我分析一哈 (4/1017) 467266420 2012-10-09 2012-10-10 18:57:08 by 467266420
[Semi-em ] [已完结][关贴]有没有人会算 聚合物的能带啊？ (6/839) damihu2011 2012-09-04 2012-10-10 15:57:21 by damihu2011
[Gaussian] [已完结]Gaussian03 做一篇本科毕业论文    ( 1 2 ) (14/1280) 铁甲威虫 2012-10-02 2012-10-10 10:49:18 by gujing136
[Gaussian] 觉得应该搞个“Gaussain运行错误合辑”指出具体错误的含义、原因以及解决办法 (8/852) killer287612 2012-10-08 2012-10-10 10:14:12 by wanguangli
19059122/191首页上一页120121122123124125下一页
相关版块跳转
查看