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[热点] 22408 266求调剂 masss11222 2026-04-04 刚刚
[Gaussian] 【求助】求如何考察环氧丙烷和氧化苯乙烯的溶剂化效应，答对并注明出处100金币答谢 (0/485) boylc789 2011-02-19 2011-02-19 17:08:27 by boylc789
[ADF/Dal ] [关贴]【求助】ADF最新的license (0/577) lipeng87 2011-02-19 2011-02-19 10:25:01 by lipeng87
[Gaussian] [关贴]【求助】如何找轨道类型？ (4/748) wwjm0571 2011-02-14 2011-02-18 18:29:25 by wwjm0571
[NBO/AIM] 【求助】请教用NBOVIEW画等高线图问题 (9/1322) zhengwl350 2010-09-21 2011-02-18 13:21:24 by boylc789
[Gaussian] [关贴]【求助】化学反应热的计算 (0/1425) xmzhong 2011-02-17 2011-02-17 14:17:07 by xmzhong
[Gamess/ ] 【求助】GAMESS激发态如何averaged state density？ (1/432) 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 (4/577) ywfsxh 2011-02-16 2011-02-17 01:03:35 by beefly
[Gamess/ ] 【求助】PC-Gamess 多核运算 (1/655) 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 (0/285) 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？ (7/5715) 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 (1/981) 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 (1/1254) s060604014 2011-02-15 2011-02-15 22:10:52 by recoli
[Gaussian] 【求助】如何计算Ramman intensity？ (3/453) 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 (4/941) 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 (2/455) 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？ (5/1299) 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) (8/1667) 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 (2/2120) 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 (3/1418) 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.... (5/891) 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？ (8/2340) 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？ (0/423) 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... (5/999) 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 (4/510) 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？ (2/331) 愚公8538 2011-02-11 2011-02-12 15:08:39 by kekexili_08
[Gamess/ ] 【求助】关于MCSCF计算？ (2/568) ywfsxh 2011-02-07 2011-02-12 14:04:30 by nwwolfchj
[Gaussian] 【求助】Inversion failed in FormBG. (0/1307) 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 (5/1367) 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 ) (14/1604) 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 ) (13/1725) 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) (0/372) yongma2008 2011-02-10 2011-02-10 05:55:43 by yongma2008
[Gaussian] 【求助】gaussview画轨道出错 (6/1339) huangshp 2011-02-08 2011-02-09 18:30:48 by ggdh
[Gaussian] 【求助】polymer如何限制優選結構 (2/287) 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” (5/532) yjcmwgk 2011-02-02 2011-02-08 17:01:31 by userhung
[Gaussian] 【求助】TDDFT垂直激发：110 -〉109 (3/491) 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 (3/943) 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 (1/546) hustyh0801 2011-01-23 2011-02-06 14:16:58 by boylc789
[Gaussian] 【求助】ERROR 分析求助 (1/447) 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 ) (28/2041) 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 (1/377) forestwolf9291 2011-02-04 2011-02-04 12:42:38 by leave
[Linux应 ] 【求助】急求linux命令。 (3/804) 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？ (2/813) 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 (1/3085) 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 (3/1285) 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 (7/1731) guocs2005 2010-11-18 2011-02-02 19:25:09 by boylc789
[其他] 【讨论】ChemBioOffice (3/731) 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 (1/267) 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 (3/3453) xmzhong 2011-01-27 2011-02-01 02:51:31 by kerro
[Gaussian] 【求助】如何用broken-symmetry methodology? (2/499) 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？ (1/421) 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 (6/1198) 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 (10/1997) 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 (2/412) 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？ (4/1110) ludeng8710 2011-01-14 2011-01-28 22:41:09 by ggdh
[量化图形 ] 【求助】前线轨道分析 (5/2056) 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 (0/188) 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 (8/917) 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 (3/601) 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~ (4/694) 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 (2/677) 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 (3/897) chunchi77726 2011-01-24 2011-01-27 11:06:28 by chunchi77726
[Gamess/ ] 【求助】 关于gamess的计算 (5/949) 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？ (0/258) 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 (0/260) 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 (1/434) 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 (5/1728) 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 (4/1202) 星云4 2011-01-10 2011-01-24 21:41:03 by chuanan027
[Gaussian] 【求助】formchk时出现的问题 (1/444) 胡伟 2011-01-24 2011-01-24 21:21:08 by zhangguangping
[其他] 【转载】不如知更鸟 (3/519) yalefield 2011-01-23 2011-01-24 20:23:37 by recoli
[Gaussian] 【求助】乙腈的介电常数疑惑 (1/3088) 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 (3/761) 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 (3/2117) 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 (6/2136) 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？ (4/1501) 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 (2/657) gothicfat 2010-12-25 2011-01-23 12:04:07 by yaya_xiao
[Gaussian] 【转帖】Gaussian03W E01(内含下载地址) (33/4794) 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？ (3/1248) 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) (22/2379) 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？ (6/1667) 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 (3/1492) 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 (0/359) 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 (2/557) 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? (8/2217) 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 ) (10/4044) 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 (2/391) 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 (15/1246) 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 (3/1012) 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 (1/316) 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？ (4/1078) 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 (1/510) ikea1984 2011-01-18 2011-01-20 20:01:09 by boylc789
[其他] 【讨论】基函数 (1/277) loveanygirl 2011-01-18 2011-01-20 20:00:02 by boylc789
[Gaussian] 【求助】gaussian S-Value 怎么判断的啊？ (3/536) 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 (0/176) 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？ (0/422) 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 (1/581) 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. (1/502) 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 (5/2693) 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 (2/360) topten-gg 2011-01-18 2011-01-18 22:44:43 by topten-gg
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