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[热点] 闲聊 myrtle 2026-10-30 刚刚
[Gaussian] [已完结]如何计算两分子相互作用对HOMO\LUMO以及电离能的影响 (0/560) Mr_WuSH 2012-11-14 2012-11-14 16:45:26 by Mr_WuSH
[Gaussian] [已完结]gaussian程序中怎么拉伸一个分子或者分子链 (7/1833) 搁浅蛟 2012-11-14 2012-11-14 13:09:00 by gauss98
[其他] [已完结]求助 (0/205) ymxx 2012-11-14 2012-11-14 11:53:02 by ymxx
[Gaussian] [已完结][关贴]请问如何在不降低对称性的条件下消除虚频 (7/1572) djl2008d 2012-11-08 2012-11-14 10:42:52 by chembetsey
[Gaussian] [已完结]IRC端点优化 (5/1087) lmingshu 2012-11-09 2012-11-14 10:35:03 by lishijunzong
[量化新手 ] [已完结]结构化学之量子基础部分的一道习题 (2/1070) wan1025 2012-11-13 2012-11-14 09:02:53 by hakuna
[其他] [关贴]寻自由基反应机理方向志同道合者 (5/766) qianniandaxi 2012-10-25 2012-11-14 08:07:53 by qianniandaxi
[Gaussian] [已完结]full quartic force field? (0/212) nwwolfchj 2012-11-13 2012-11-13 22:58:05 by nwwolfchj
[Gaussian] [已完结]关于轨道组分的问题 (0/206) feynman1965 2012-11-13 2012-11-13 22:12:17 by feynman1965
[Gaussian] 关于homo和lumo的试图问题 (0/367) 111222000 2012-11-13 2012-11-13 21:22:05 by 111222000
[Gaussian] 输出结果与gv显示结果不同 (1/441) kent1022 2012-11-09 2012-11-13 20:49:01 by kent1022
[Gaussian] [已完结]2重和3重成键 (3/800) 轩辕重出江湖 2012-11-13 2012-11-13 16:36:02 by sobereva
[量化图形 ] [已完结]帮忙看一下文献中的图是拿什么软件做出来的？谢谢 (9/2016) 442699732 2012-11-07 2012-11-13 16:26:13 by 442699732
[Gaussian] [已完结]为什么用MP2/6-311++G(d，p) 优化苯环有-200多的虚频啊？ (6/1012) 1maomao 2012-11-09 2012-11-13 14:09:03 by 1maomao
[Gaussian] [已完结]新手求解：未知对称性或者空间结构的分子，怎么预先画分子结构进行高斯计算优化的？ (1/511) kavey 2012-11-13 2012-11-13 12:39:33 by artical
[其他] 【求助】着急！CN-的结构图（轨道结构）怎么画？ (6/3707) littletian 2010-12-14 2012-11-13 10:06:22 by 轩辕重出江湖
[Gaussian] [已完结]菜鸟求教：能量计算    ( 1 2 ) (11/1339) aqyzgsab 2012-11-12 2012-11-13 09:27:40 by aqyzgsab
[量化新手 ] [已完结]求解，用IUPAC规则命名富勒烯异构体方法，多谢 (1/619) zc311213 2012-11-12 2012-11-12 23:25:39 by sobereva
[Gaussian] [已完结]反应机理 (0/296) 笨笨熊2号 2012-11-12 2012-11-12 22:37:27 by 笨笨熊2号
[Gaussian] [已完结]中间体 (2/614) lmingshu 2012-11-01 2012-11-12 20:47:04 by marson
[Gaussian] [已完结]TS法找过渡态，gaussian出现错误，求助！ (5/1245) wofjg2008 2012-11-02 2012-11-12 20:43:33 by marson
[量化新手 ] 为量化新手指路 (1/635) jundage 2012-11-12 2012-11-12 20:10:15 by 鱼妃
[Gaussian] [已完结]量子化学 环状 键能 过渡态 (0/439) yanruo1990 2012-11-12 2012-11-12 16:25:54 by yanruo1990
[Gaussian] [已完结]有偿求助FEM电场分布模拟！ (0/366) fcy110918 2012-11-12 2012-11-12 15:33:47 by fcy110918
[Gaussian] [已完结]请问如何y用Gview让 IRC 倒着放保存动画文件？ (0/387) gauss98 2012-11-12 2012-11-12 15:12:07 by gauss98
[Gaussian] UB3LYP和Rb3lyp的区别    ( 1 2 ) (14/5432) 111222000 2012-11-06 2012-11-12 14:45:10 by 春雨飞飞
[Gaussian] [已完结]electrostatic potential (4/1163) feynman1965 2012-11-11 2012-11-12 11:39:36 by sobereva
[Gaussian] [已完结][关贴]Tetrahedron: Asymmetry最新gaussian DFT文献 (5/1122) sesy 2012-11-09 2012-11-12 10:53:58 by sesy
[其他] 投票:  【调查】大伙觉的j.mol.struc-theochem改头换面以后前景如何    ( 1 2 ) (12/2483) tiechong 2010-10-30 2012-11-12 10:01:28 by dreamyeye
[Gaussian] [已完结]怎样确定两个中间体之间反应无过渡态? (8/1500) wofjg2008 2012-11-09 2012-11-12 08:36:08 by wofjg2008
[Gaussian] [已完结]用高斯03进行势能曲面扫描时 (1/519) 佐眼笑鼬眼 2012-11-02 2012-11-12 07:26:09 by 菜鸟000
[HyperCh ] [已完结]关于"n型掺杂Fe2O3的电子输运性质Nano Letter, 2011” (5/1373) tiechong 2012-11-02 2012-11-12 04:37:35 by tiechong
[Gaussian] Gaussian计算花钱与挂名的问题 (11/2404) furoc 2012-01-03 2012-11-11 19:26:16 by zi_cathy
[量化图形 ] [已完结]molekel 4.3 在win7 64位机上能用吗？ (0/563) qishiyy 2012-11-11 2012-11-11 18:55:56 by qishiyy
[Turbomo ] [已完结]为什么ORCA网站我上不去？ (3/1220) jianqin 2012-10-25 2012-11-11 10:31:19 by jianqin
[Gaussian] [已完结]计算极化死在913，怎么回事 (1/498) juan_chong 2012-11-08 2012-11-11 10:19:47 by 思雨G十年
[Gaussian] 做计算有出路吗？ (6/1194) Twitter 2012-11-08 2012-11-11 10:11:52 by huchunxia
[Gaussian] Gaussian有没有多核心限制 (3/1114) quantumor 2012-11-10 2012-11-11 09:25:27 by quantumor
[Gaussian] [已完结]请教各位大侠~ (6/780) happypb 2011-11-17 2012-11-11 06:37:44 by happypb
[Linux应 ] [已完结]请教grep查找含特殊字符\|(的字符串 (8/4354) gongxd325 2012-11-08 2012-11-10 19:14:15 by abdoman
[Molpro/ ] [已完结]molpro 的SAPT 中出错 (4/1090) qishiyy 2012-10-15 2012-11-10 14:50:01 by qishiyy
[ChemOff ] [已完结]MOPAC计算液相中生成热的问题 (3/1510) crystalzxz 2011-07-13 2012-11-10 05:44:40 by qianfp
[其他] 混沌与量子力学 (2/603) 马赛马拉 2012-11-08 2012-11-09 23:01:51 by 马赛马拉
[Gaussian] [已完结]想看一个分子与水和二氧化碳哪个结合更容易，应该计算那些情况    ( 1 2 ) (11/1762) luckyzly 2012-11-07 2012-11-09 20:09:04 by 袁俊轩123
[Gaussian] [已完结]用高斯计算拉曼强度的时候为何总是有虚频？    ( 1 2 ) (14/2662) Captain-Jack 2012-11-04 2012-11-09 19:32:25 by gujing136
[Gaussian] guassian输出文件中的.a.u的能量换算 (8/3428) xuzhubing 2012-11-05 2012-11-09 15:21:07 by marson
[Gaussian] [已完结]APT电荷 (4/2622) 312080310 2012-11-07 2012-11-09 15:10:08 by lingznpmg
[Gaussian] [已完结]计算irc时出现了9999错误，怎么处理？是过渡态找的不对吗？ (2/534) dreamer314 2012-10-12 2012-11-09 15:07:51 by dreamer314
[量化图形 ] [已完结]求防己诺林碱的笛卡尔坐标（XYZ格式） (2/550) 医无止境 2012-11-08 2012-11-09 12:44:12 by 医无止境
[Gaussian] [已完结]求TD计算电子光谱的半峰宽选取原则 (3/562) hee_csu 2012-11-08 2012-11-09 11:28:16 by G03W
[Gaussian] [已完结]求助，关于激发态S0+S1 (1/585) 素年锦时111 2012-11-08 2012-11-09 09:11:27 by 素年锦时111
[Linux应 ] [已完结]请教C-Shell的Script如何获取Elapsed Time (2/610) gongxd325 2012-11-08 2012-11-09 07:59:22 by gongxd325
[文章故事] 有关暗能量“涨落“模型 (评阅+5) (1/741) zd61mchs 2012-11-07 2012-11-08 22:01:21 by zd61mchs
[其他] 终于可以回到计算模拟区了，先跟各位虫友见个面。    ( 1 2 3 ) (113/2963) cenwanglai 2012-11-06 2012-11-08 21:46:37 by loovfnd
[HyperCh ] [已完结]NWchem中的center是什么东东？ (0/544) cenwanglai 2012-11-08 2012-11-08 20:59:31 by cenwanglai
[Gaussian] [已完结]A分子和B分子结合势能面 (3/521) 红色石头6739 2012-11-05 2012-11-08 19:13:45 by 红色石头6739
[Gaussian] [已完结]Gaussian中TDDFT计算的输出结果相关内容解释 (3/848) 会飞的种子 2012-11-07 2012-11-08 15:52:45 by gmy1990
[Gaussian] [已完结]丰度计算 (1/334) B612 2012-11-03 2012-11-08 10:28:51 by B612
[文章故事] 气相水分子团簇的宏观表现 (1/726) 霁雪 2012-11-08 2012-11-08 10:23:03 by zhou2009
[Gaussian] [已完结]求cif文件，MIL-101材料晶体结构，CSD number is 415697 (0/545) chongzi728 2012-11-07 2012-11-07 23:20:33 by chongzi728
[Gaussian] [已完结]请教大神，高斯如何绘制红外图谱 (7/2229) xyz7819227 2012-11-07 2012-11-07 21:39:58 by xyz7819227
[ADF/Dal ] [已完结]ADF出错： not (one or all )processes have the file (0/606) wozecheng 2012-11-07 2012-11-07 20:30:50 by wozecheng
[Gaussian] [已完结]活性物种在催化剂上解离的可能性 (0/289) nnipp 2012-11-07 2012-11-07 16:41:11 by nnipp
[Gaussian] [已完结]烯烃反式加成ts怎么找？ (0/219) dreamer314 2012-11-07 2012-11-07 15:55:18 by dreamer314
[其他] [已完结][关贴]量化计算或者理论计算，什么牌子的笔记本或者哪一款笔记本好？ (5/2005) jinfeizuo 2012-11-06 2012-11-07 15:20:27 by abbott
[其他] 一种石墨烯建模方法 (4/1269) 沧海扶摇 2012-05-21 2012-11-07 14:07:10 by xinmaoqin
[Semi-em ] 【求助】MOPAC2009在Chem3D中运行：请问如何加大循环？ (2/792) 小丁0912 2010-09-09 2012-11-07 13:12:56 by 小白马兔
[Semi-em ] [已完结]请教关于用MOPAC计算的一些描述符的物理意义 (1/855) xzqcyq 2012-03-26 2012-11-07 08:04:24 by 小白马兔
[Gaussian] G2计算求解Ht (0/380) jingetiema61 2012-11-06 2012-11-06 22:01:11 by jingetiema61
[Gaussian] [已完结]夹层团簇 (0/232) weilikang 2012-11-06 2012-11-06 21:41:01 by weilikang
[Gaussian] [已完结]Gaussian中CASSCF关键词计算中，输出结果的解释 (0/647) 会飞的种子 2012-11-06 2012-11-06 21:29:55 by 会飞的种子
[Gaussian] [已完结]硝基PM3优化 (0/333) 小益虫 2012-11-06 2012-11-06 19:03:30 by 小益虫
[Gaussian] [已完结]请教各位大牛——加有限场F 时TDDFT计算 (0/379) 张玲海 2012-11-06 2012-11-06 14:10:10 by 张玲海
[Gaussian] 【求助】过渡态寻找、优化出错，求助！ (9/1684) zzti314 2010-11-18 2012-11-06 11:06:34 by sunj1688ab
[量化新手 ] [已完结]Need properties of diatomic molecules (2/449) 121099 2012-11-06 2012-11-06 10:45:35 by beefly
[其他] 感觉什么都写不清楚 (6/1078) yjcmwgk 2012-11-02 2012-11-06 10:34:01 by abdoman
[Gaussian] [已完结]Gview中如何设置才能计算wiberg键级 (4/1570) cug_zhang 2012-11-03 2012-11-06 09:54:45 by 飞行鸟
[Gaussian] [已完结]EOM-CCSD 中的residue 是什么物理含义？ (2/481) nwwolfchj 2012-11-05 2012-11-06 09:10:19 by nwwolfchj
[Gaussian] [已完结]H-F，SCF,DFT,从头计算 ，QMC (1/785) 767550995 2012-11-05 2012-11-06 09:01:03 by lingzg2007
[Gaussian] 偶然发现了高斯09说明书中的一处笔误    ( 1 2 ) (15/2400) yjcmwgk 2012-08-23 2012-11-06 08:42:04 by 落地成尘
[Gaussian] [已完结]QCISD(T) 频率计算：稳定点有多个虚频问题 (7/1600) chembetsey 2012-11-01 2012-11-05 23:48:26 by virtualzx
[Gaussian] [已完结]溶剂化模型计算出错，求高人指点 (3/869) fight1man 2012-11-05 2012-11-05 20:44:34 by lishijunzong
[Gaussian] [已完结]关于高斯能量的问题 (0/528) feynman1965 2012-11-05 2012-11-05 19:02:18 by feynman1965
[Turbomo ] [已完结]turbomole6.4运行错误。。 (2/1100) mojie1987 2012-11-05 2012-11-05 18:56:02 by mojie1987
[Gaussian] [已完结]the sum of WBIs 大小能说明什么 (1/388) 晨曦2009127 2012-11-05 2012-11-05 17:26:28 by sobereva
[Gaussian] [已完结]Gaussian 过氧键 (2/707) yanruo1990 2012-11-04 2012-11-05 14:58:07 by yanruo1990
[Gaussian] [已完结]OH加成寻找过渡态~ (5/840) cindy816s 2012-08-14 2012-11-05 13:49:53 by zhaowu_81
[Molpro/ ] [已完结]This may indicate a filled disk, or that a disk quota has been exceeded (1/884) abchyl 2012-11-04 2012-11-05 12:48:50 by pwzhou
[Gaussian] TMS核磁计算与文献不一样 (2/974) 搁浅蛟 2012-11-01 2012-11-05 10:41:25 by 搁浅蛟
[Linux应 ] [已完结][关贴]mpirun并行运行问题 (3/2218) 刘志凌 2012-10-29 2012-11-05 10:30:44 by 刘志凌
[Gaussian] [已完结]高斯计算中出现的问题 (2/470) zjx187 2012-11-02 2012-11-04 19:41:26 by zjx187
[Gaussian] [已完结]请教各位大侠---电子亲和能的计算 (3/1877) 张玲海 2012-11-03 2012-11-04 16:46:40 by 张玲海
[Gaussian] [已完结]Gaussian计算增大基组后键级由正值变成负值 (1/822) 天堂地狱之间 2012-11-02 2012-11-04 01:18:07 by ZJboy
[其他] 硅和硫可以成键吗 (1/432) l以梦为马y 2012-11-03 2012-11-03 20:59:23 by 大言亦凤
[Gamess/ ] Q-chem进行频率分析 (2/695) wisdom182 2012-10-29 2012-11-03 20:30:10 by wisdom182
[Gaussian] [已完结]求一个win7 86可装的g09 A02 (0/248) niezher 2012-11-03 2012-11-03 19:38:00 by niezher
[ADF/Dal ] [已完结]如何用ADF对已经优化的结构进行消频？ (4/903) adfcation 2012-10-16 2012-11-03 13:08:44 by 喻儿在线
[Gaussian] [已完结]gaussian算频率l1002.exe出错! (0/1960) gonglijing 2012-11-03 2012-11-03 11:25:13 by gonglijing
[Gaussian] [已完结]请教高斯出错问题 (8/1119) duweiyuan 2012-10-26 2012-11-03 10:40:02 by B612
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