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 106943 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
12252109/123首页上一页107108109110111112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] 基金申报 zhailichao 2026-01-19 刚刚
[Gaussian] [已完结]关于gaussian09中EOM CCSD方法做激发态优化的问题 (1/1795) xmdxn 2011-12-15 2011-12-15 12:42:45 by gmy1990
[其他] [已完结]求改写几句话，关于电子结构的！ (0/219) qkzh3091 2011-12-15 2011-12-15 08:33:51 by qkzh3091
[Gaussian] [已完结]请教各位大侠，高斯技术部的回复。控制电子排布轨道的具体操作如何执行？ (4/1260) gujing136 2011-12-10 2011-12-14 16:52:03 by zhangmt
[Gaussian] [已完结]大侠们，请教一下，高斯能否设定初始电子排布……谢谢 (4/576) gujing136 2011-12-09 2011-12-14 16:45:06 by zhangmt
[量化新手 ] [已完结]求助，什么是DFT中的BR方法？    ( 1 2 ) (10/1125) iandgod 2011-12-10 2011-12-14 10:05:39 by yjcmwgk
[NBO/AIM] [已完结]为什么不能用NBO分析wb97xd方法优化好结构的键级？ (1/716) ludeng8710 2011-12-09 2011-12-14 09:22:58 by lion0528
[Gaussian] [已完结]怎么算第一单重激发态的HOMO 和LUMO ? (0/600) huangshp 2011-12-14 2011-12-14 01:56:10 by huangshp
[Gaussian] [已完结]homo和lumo批量提取的脚本    ( 1 2 3 ) (24/2782) 秋雨子 2011-12-05 2011-12-13 23:43:07 by 秋雨子
[Gaussian] [已完结]求教大家Gaussian对混合物怎样进行建模？？ (1/206) yanwuyu123 2011-12-13 2011-12-13 16:09:27 by yanwuyu123
[Gaussian] [已完结]官能团电荷 (4/1113) bubuweiying 2011-12-12 2011-12-13 13:51:48 by sobereva
[量化图形 ] [已完结]这个图是用哪个软件做出来的 (4/1619) wntc 2011-12-12 2011-12-13 13:36:11 by sobereva
[Gaussian] [已完结]求详解，如何用扫描的方法寻找过渡态的稳定构型 (2/438) lion0528 2011-12-12 2011-12-13 09:59:11 by ryxiao
[其他] [已完结]有谁知道DFT/MRCI在哪下载吗 (4/732) sjsznh 2011-12-10 2011-12-13 09:43:36 by nwwolfchj
[Gaussian] [已完结]弱问G3计算能量 (3/843) ryxiao 2011-12-12 2011-12-13 09:09:45 by 静水四叶草
[Gaussian] [已完结]计算含Pt的体系时方法和基组的问题 (0/382) honeypeng 2011-12-12 2011-12-12 20:47:06 by honeypeng
[Gaussian] [已完结]HOMO LUMO的alpha beta MOs数值为什么是一样的 (0/1276) mcv 2011-12-12 2011-12-12 20:35:31 by mcv
[ChemOff ] [已完结][关贴]求助如何用chem3D计算分子的电荷分布 (0/3170) 学员uBZzff 2011-12-12 2011-12-12 20:15:31 by 一米阳光yzw
[Gaussian] [已完结]初始构型的选择 (3/612) 婷婷-啦啦 2011-12-12 2011-12-12 19:59:21 by gkf高
[Gaussian] [已完结]关于能量问题 (1/383) happy111839 2011-12-08 2011-12-12 15:03:22 by zhangmt
[Gaussian] [已完结]小白求问qst2中如何保持原子顺序一致 (2/587) LinaInverse 2011-12-10 2011-12-12 14:55:43 by 一个人的安静
[Gamess/ ] [已完结]GAMESS编译 (9/1234) 寒雨人生 2011-12-09 2011-12-12 12:50:03 by abdoman
[Gaussian] [已完结]gaussian 氢转移机理 (0/352) 伶仃未了 2011-12-12 2011-12-12 10:57:16 by 伶仃未了
[Gaussian] [已完结]AOMix 程序在计算CDA时出现了问题 (0/255) A-303 2011-12-12 2011-12-12 09:27:29 by A-303
[其他] [已完结]急求，由于量子尺寸效应导致的银材料导电性差，本人急求哦，兄弟姐妹们帮帮忙啊~~~~ (0/236) 小木虫阿瑞 2011-12-07 2011-12-12 09:03:14 by 小木虫阿瑞
[Gaussian] [已完结]关于固定部分原子得到的优化结构 零点能校正 (0/300) nnipp 2011-12-08 2011-12-12 09:01:30 by nnipp
[量化新手 ] [已完结]纠结啊！怎么算不下去了？ (5/932) 梦623 2011-12-09 2011-12-12 08:25:14 by 梦623
[Gaussian] [已完结]高斯计算单重激发态和三重激发态一问 (0/1721) peterman 2011-12-11 2011-12-11 20:15:14 by peterman
[Gaussian] [已完结]如何计算金属络合物中的三重态到基态的光谱发射 (0/354) 迷茫的小飞侠 2011-12-11 2011-12-11 19:09:48 by 迷茫的小飞侠
[Gaussian] [已完结]怎么在Gaussian view中显示分子结构的键长 (3/4052) sunzhiguo 2011-12-09 2011-12-11 14:19:52 by 伟明
[Gaussian] [已完结]高斯中使用混合基组出错 (0/1324) lion0528 2011-12-11 2011-12-11 11:35:37 by lion0528
[Gaussian] [已完结]gaussian 中断，但是没有任何错误提示·········· (0/377) Illusionist 2011-12-10 2011-12-11 09:52:44 by Illusionist
[Gaussian] [已完结]如何使Gaussian03w软件实现一个文件一个文件的联算？ (1/244) zhangxin8852 2011-12-09 2011-12-11 08:35:59 by mchen10
[Gaussian] [已完结]win7下内存调用问题 (4/685) 伶仃未了 2011-12-10 2011-12-10 21:20:28 by 后来1206
[Gaussian] [已完结]gaussiew和gaussian兼容的问题 (0/411) beihai722 2011-12-10 2011-12-10 09:54:52 by beihai722
[Gaussian] [已完结]【求助】求3-4万元塔式服务器配置单。 (6/1080) loovfnd 2011-12-08 2011-12-09 19:09:07 by Jasminer
[Gaussian] [已完结]B3LYP*在Gaussian里的输入是怎样的 (5/1134) Jenny0428 2011-12-07 2011-12-09 16:42:36 by qinghui0201
[Gaussian] [已完结]G09续算问题 (2/894) ldzh0531 2011-12-04 2011-12-09 10:01:40 by gujing136
[Gaussian] [已完结]求高斯计算步骤 (6/1081) moqing1991 2011-12-08 2011-12-09 09:50:36 by gujing136
[Gaussian] [已完结]选修课考试---高斯 (0/267) liuqiang2270 2011-12-08 2011-12-08 17:45:29 by liuqiang2270
[Gaussian] [已完结]过渡态求助，想知道有哪些问题，总是出现错误，请各位大侠帮忙指正下，不胜感激！ (1/311) sigma92286 2011-12-07 2011-12-08 10:58:01 by xiongb123456
[Gaussian] [已完结]小基组找TS大基组算能量 (2/796) ryxiao 2011-12-05 2011-12-08 10:28:50 by xiongb123456
[Gaussian] [已完结]急！！！使用AV5Z基组计算Kr原子的单点输入文件出错 (4/1094) lion0528 2011-12-06 2011-12-07 13:18:51 by lion0528
[Gaussian] [已完结]算出的虚频 很多而且很大 怎么办怎么办    ( 1 2 ) (12/955) wynli 2011-12-05 2011-12-07 13:12:48 by 静水四叶草
[其他] [专家] [已完结]文盲问一个双光子吸收的问题 (4/1371) jiewei 2011-12-06 2011-12-07 11:13:13 by jiewei
[Gaussian] [已完结]高斯计算节点的问题 (3/1364) gujing136 2011-12-06 2011-12-07 10:41:15 by zhangmt
[Gaussian] [已完结]关于过渡态求助 (4/707) luyating2005 2011-12-05 2011-12-07 10:41:14 by jinhua1983
[Gaussian] [已完结]求助关于过渡态 (0/219) happy111839 2011-12-07 2011-12-07 10:05:22 by happy111839
[Gaussian] [已完结][关贴]校正值求助 (0/233) xchem6628 2011-12-07 2011-12-07 09:59:05 by xchem6628
[Gaussian] [已完结]算bsse的时候，出现508错误，怎么办 (1/244) wynli 2011-12-01 2011-12-07 08:30:23 by wynli
[Gaussian] [已完结]请大牛帮忙解决一下这个错误的问题 (2/664) colinmacrean 2011-12-06 2011-12-07 00:29:58 by zhangmt
[Gaussian] [已完结]溶剂效应模型求助 (2/487) xiongb123456 2011-11-28 2011-12-06 21:42:20 by emmaxue
[Gaussian] [已完结]如何Scan两分子距离引起的能量差 (5/623) Illusionist 2011-12-05 2011-12-06 14:33:53 by lion0528
[Molpro/ ] [已完结]如何用molpro计算氢分子的激发态能量 (1/729) wenwuxu8992 2011-12-06 2011-12-06 14:29:15 by 华南神兽
[Gaussian] [已完结]gaussian09结构优化问题 linux系统 (0/282) truelove 2011-12-06 2011-12-06 13:27:15 by truelove
[Gaussian] [已完结][关贴]高斯如何可以比较酸性大小 (0/602) kyber 2011-12-06 2011-12-06 12:01:20 by kyber
[量化新手 ] [已完结]求会高斯的高手指点，求找过渡态的建议 (2/453) 神二代 2011-12-04 2011-12-06 00:29:59 by chuanan027
[Gaussian] [已完结]高斯输入文件出错 (6/1571) keepss 2011-12-04 2011-12-05 21:15:21 by xiongb123456
[量化新手 ] [已完结]“DXMAXT = 0.01 * N”怎么理解？ (0/377) gebitingqin 2011-12-05 2011-12-05 20:43:34 by gebitingqin
[Gaussian] [已完结]求问 g09的 bashrc怎么写    ( 1 2 ) (18/2111) NUPT 2011-11-29 2011-12-05 16:43:43 by usoado
[量化新手 ] [已完结]求ppt模板 (0/227) 啸月天狼 2011-12-05 2011-12-05 15:50:32 by 啸月天狼
[ADF/Dal ] [已完结]ADF的并行计算 (2/444) cindylove 2011-10-26 2011-12-05 10:53:54 by yjr
[ADF/Dal ] [已完结]ADF 能量分解 参数如何设置 (0/508) slay3 2011-12-04 2011-12-05 09:37:54 by slay3
[Gaussian] [已完结]电荷相同，多重度不同的两个化合物可以做QST2找过渡态吗？ (5/1314) takeeasy123 2011-12-02 2011-12-05 09:01:43 by takeeasy123
[NBO/AIM] [已完结]Error: Unrecognizable keyword >> CMO <<怎么办？ (2/899) 若只如初见 2011-12-04 2011-12-05 08:09:31 by lihb734
[Gaussian] [已完结]gaussview原子标号的问题 (3/1485) ldzh0531 2011-12-02 2011-12-04 23:19:05 by 书万里
[Gaussian] [已完结]pcm 计算301出错 (2/415) liyongxiu 2011-12-03 2011-12-04 21:35:15 by liyongxiu
[Gaussian] [已完结]该物质是对称结构，计算结果却是HOMO在左，LUMO在右。 (9/1490) Illusionist 2011-12-03 2011-12-04 15:28:51 by Jasminer
[Gaussian] [已完结]怎么样计算分子的三重态 (0/1120) 迷茫的小飞侠 2011-12-04 2011-12-04 10:43:06 by 迷茫的小飞侠
[Gaussian] [已完结]B3LYP/6-311+G(2d),SDD    ( 1 2 ) (10/1649) xchem6628 2011-12-02 2011-12-04 07:35:14 by agent99
[Linux应 ] [已完结]请问在linux下，ps x能发现有进程，但是top下却没发现。这是一种什么情况？继第一帖 (3/1226) gujing136 2011-12-02 2011-12-04 01:50:11 by pwzhou
[Gaussian] [已完结]请问，质子的能量如何计算？ (2/1427) wanlichuan 2011-12-03 2011-12-04 00:18:54 by wangth0921
[其他] [已完结]求氢氧根和二价氧离子的HOMO能量 (0/914) xjzhang 2011-12-03 2011-12-03 15:31:47 by xjzhang
[Gaussian] [已完结]求助高斯自带例子H3CO---->H2COH的计算 (2/858) tiramisu0217 2011-11-15 2011-12-03 13:06:29 by tangbaowei
[Gaussian] [已完结]TD计算出来的UV-VIS··搞不懂啊··求助 (2/524) Illusionist 2011-12-03 2011-12-03 10:41:12 by 飘逸110
[Linux应 ] [已完结]请问在linux系统下，ps x能发现有进程，但是top下却没发现。这是一种什么情况呢？    ( 1 2 3 ) (26/2173) gujing136 2011-12-01 2011-12-03 09:37:10 by wikipad
[Gaussian] [已完结]一个用内坐标写的输入文件错误，希望能有人指点我 (5/925) takeeasy123 2011-11-30 2011-12-03 08:31:19 by takeeasy123
[Gaussian] [已完结]新手求助ECD计算输入语句 (1/479) furoc 2011-12-02 2011-12-03 07:55:36 by furoc
[Gaussian] [已完结]求问一般优化小分子结构用什么方法和机组    ( 1 2 ) (10/3967) rui_1 2011-06-15 2011-12-02 17:00:34 by yjcmwgk
[量化新手 ] [已完结]磷光发射的计算 (1/601) 迷茫的小飞侠 2011-12-02 2011-12-02 16:44:23 by 迷茫的小飞侠
[Gaussian] [已完结]L301错误    ( 1 2 ) (11/1215) lion0528 2011-11-30 2011-12-02 14:29:56 by lion0528
[Gaussian] [已完结]【求助】gview向Gaussian03提交submit是灰色是什么问题？ (1/448) keepss 2011-12-02 2011-12-02 12:03:10 by keepss
[Gaussian] [已完结]过渡态优化出错，急！    ( 1 2 ) (11/921) sigma92286 2011-11-29 2011-12-02 10:46:02 by bluesky8588
[NBO/AIM] [已完结]NBO计算出现的问题 (0/935) huosuhong 2011-12-02 2011-12-02 08:49:57 by huosuhong
[Gaussian] [已完结]Wrong number of Negative eigenvalues: Desired= 1 Actual= 2 (0/940) ryxiao 2011-12-01 2011-12-01 23:30:05 by ryxiao
[Gamess/ ] [已完结][关贴]用高斯计算NO2，N2O4,N2O5的稳定性 (0/660) etin 2011-12-01 2011-12-01 23:00:06 by etin
[文章故事] [已完结]如何回复审稿人的有关熵的问题 (2/647) hee_csu 2011-12-01 2011-12-01 20:26:27 by hee_csu
[Gaussian] [已完结]如何用高斯程序计算不规则分子的分子半径？ (0/276) wutongshun 2011-12-01 2011-12-01 20:25:55 by wutongshun
[Gaussian] [已完结]好心人有gaussian吗 (0/199) lplunanjing 2011-12-01 2011-12-01 17:41:59 by lplunanjing
[量化新手 ] [已完结]求助，急急急！！！ (0/328) jqdml 2011-12-01 2011-12-01 16:46:20 by jqdml
[Gaussian] [已完结]不同多重度的反应物得到的产物应该是什么多重度？ (0/280) lwg020810 2011-12-01 2011-12-01 15:42:09 by lwg020810
[ADF/Dal ] [已完结]求ADF最新的license文件 (1/648) handsome_yj 2011-11-30 2011-12-01 12:45:41 by handsome_yj
[Gaussian] [已完结]大家动员一下帮忙把iop 翻译成中文版吧 (4/1214) I08140321 2011-11-30 2011-12-01 12:00:24 by I08140321
[Gaussian] [已完结][关贴]ONIOM MM function not complete (0/1043) mengyan142 2011-12-01 2011-12-01 11:02:22 by mengyan142
[Gaussian] [已完结]L801错误，请高手解答 (1/708) xuetong5207 2011-12-01 2011-12-01 09:59:04 by xuetong5207
[量化图形 ] [已完结]如何在gaussianview中设置超氧阴离子的参数 (1/476) zhangxin8852 2011-11-30 2011-12-01 09:43:54 by 心静如水851
[Gaussian] [已完结]gauss输入文件中那个原子X是什么意思 (3/974) lstone03 2011-11-30 2011-12-01 08:28:40 by tudoudigua
[Gaussian] [已完结]初学者求解关于高斯09 TDDFT 计算遇到的输出问题 (0/516) skkuwei 2011-11-30 2011-11-30 20:12:39 by skkuwei
[Gaussian] [已完结]G03或G09中G3/99基组的使用 (0/263) licaiqin 2011-11-30 2011-11-30 16:27:23 by licaiqin
[Gaussian] [已完结]势能面扫描求助 (1/507) 飘逸313 2011-11-07 2011-11-30 14:13:25 by Captain-Jack
[Gaussian] [已完结]含有多Cp 环的物质优化 虚频去除 (1/384) luoronggen 2011-09-16 2011-11-30 13:39:58 by 大脸伟
12252109/123首页上一页107108109110111112下一页
相关版块跳转
查看