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[热点] 2023 - Enabling Tools and Techniques for Organic Synthesis asymmsyn 2026-02-28 刚刚
[Gaussian] [已完结]急求有关CEP-4G的基组计算问题！ (0/300) haiyanzou 2012-11-19 2012-11-19 09:00:14 by haiyanzou
[Gaussian] [已完结]Stable 关键字计算 (8/811) t13340033021 2012-11-16 2012-11-18 22:21:28 by Jasminer
[Gaussian] [已完结]关于高斯频率计算的问题 (1/1384) polaris2 2012-11-18 2012-11-18 20:28:38 by gauss98
[Gaussian] [已完结]Gaussian 输出文件PE和N-N的区别？ (3/796) gongyiweimu 2012-11-15 2012-11-18 19:45:40 by lishijunzong
[Gaussian] [已完结]如何计算BSSE-corrected two body interaction energy (0/321) 马丽娟 2012-11-18 2012-11-18 16:47:29 by 马丽娟
[Gaussian] [已完结]gaussian优化具体步骤，怎么总是出现问题？ (0/251) 心仪天下 2012-11-18 2012-11-18 16:35:53 by 心仪天下
[Gaussian] [已完结][关贴]Gaussian 计算出的能量有问题    ( 1 2 ) (11/1400) dybf0428 2012-11-14 2012-11-18 10:17:35 by beefly
[Gaussian] [已完结][关贴]高斯激发态优化关于文献描述作业设置请教 (2/363) oneil 2012-11-16 2012-11-17 23:43:05 by oneil
[Gaussian] [已完结]求高人指点作图方法 (4/859) huosuhong 2012-11-17 2012-11-17 23:14:23 by sobereva
[Gaussian] [已完结]有两个单电子，但自旋正好相反，高斯计算是spin是1还是3    ( 1 2 ) (10/2001) chm_liyx 2012-11-16 2012-11-17 22:01:16 by 南飞探
[Gaussian] [已完结]2D-scan求助    ( 1 2 ) (18/1428) xiemin8761 2012-11-12 2012-11-17 14:43:14 by xiemin8761
[Gaussian] 高斯中断 (1/403) 111222000 2012-11-14 2012-11-17 00:12:28 by yoghurt117
[Gaussian] [已完结]B3LYP/cc-pVTZ//MP2/6-31G**的含义 (9/2374) vigaryang 2012-11-15 2012-11-16 17:29:00 by abbott
[Gaussian] [已完结]236PCDFs的gauss计算问题 (3/324) Majere 2012-11-15 2012-11-16 14:29:24 by gauss98
[Gaussian] [已完结][关贴]求助用gaussian 09w 计算ECD谱 (0/418) liujieqing 2012-11-16 2012-11-16 14:23:54 by liujieqing
[Gaussian] [已完结][关贴]请教产生Gaussian可用的聚合物的3D分子结构的方法 (0/458) gongxd325 2012-11-16 2012-11-16 13:33:20 by gongxd325
[Gaussian] [已完结]结合能 (2/329) 717414324 2012-11-15 2012-11-16 09:04:49 by lishijunzong
[Gaussian] [已完结]什么是APT Charge？ (1/1528) wofjg2008 2012-11-15 2012-11-16 01:19:15 by beefly
[Gaussian] 【文献学习】Gaussian计算近边吸收精细结构JACS论文一篇（2012） (3/881) cenwanglai 2012-11-15 2012-11-15 22:55:16 by zy54382
[Gaussian] [已完结][关贴]关于NBO与分子轨道问题 (0/680) 312080310 2012-11-15 2012-11-15 19:03:06 by 312080310
[Gaussian] [已完结]能级之差为多少时可认为已经到达离解限 (3/398) kent1022 2012-11-12 2012-11-15 16:53:53 by kent1022
[Gaussian] [已完结]乙醇胺与CO2相互作用的计算 (0/282) vigaryang 2012-11-15 2012-11-15 15:40:02 by vigaryang
[Gaussian] [已完结]高手帮我分析一下这个Molecular Orbital图 (7/2186) LuPeng5366 2011-10-25 2012-11-15 13:37:10 by lilachi
[Gaussian] 如何修改opt中的maxcycle?maximum allowed number of steps是如何确定的？ (0/732) jchenah 2012-11-15 2012-11-15 06:41:24 by jchenah
[Gaussian] gaussian中转动惯量的计算 (1/948) 埃菲尔great 2012-11-14 2012-11-15 03:29:08 by chembetsey
[Gaussian] [已完结]计算二噁英时G03 ERROR l301怎么处理 (4/504) Majere 2012-11-14 2012-11-14 18:00:21 by Majere
[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 (0/506) 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 (7/1522) 搁浅蛟 2012-11-14 2012-11-14 13:09:00 by gauss98
[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 (7/1271) djl2008d 2012-11-08 2012-11-14 10:42:52 by chembetsey
[Gaussian] [已完结]IRC端点优化 (5/918) lmingshu 2012-11-09 2012-11-14 10:35:03 by lishijunzong
[Gaussian] [已完结]full quartic force field? (0/181) 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 (0/171) feynman1965 2012-11-13 2012-11-13 22:12:17 by feynman1965
[Gaussian] 关于homo和lumo的试图问题 (0/332) 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 (1/353) kent1022 2012-11-09 2012-11-13 20:49:01 by kent1022
[Gaussian] [已完结]2重和3重成键 (3/634) 轩辕重出江湖 2012-11-13 2012-11-13 16:36:02 by sobereva
[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？ (6/862) 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？ (1/427) kavey 2012-11-13 2012-11-13 12:39:33 by artical
[Gaussian] [已完结]菜鸟求教：能量计算    ( 1 2 ) (11/1081) aqyzgsab 2012-11-12 2012-11-13 09:27:40 by aqyzgsab
[Gaussian] [已完结]反应机理 (0/266) 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 (2/520) 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！ (5/994) wofjg2008 2012-11-02 2012-11-12 20:43:33 by marson
[Gaussian] [已完结]量子化学 环状 键能 过渡态 (0/385) 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！ (0/295) 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？ (0/348) gauss98 2012-11-12 2012-11-12 15:12:07 by gauss98
[Gaussian] UB3LYP和Rb3lyp的区别    ( 1 2 ) (14/4665) 111222000 2012-11-06 2012-11-12 14:45:10 by 春雨飞飞
[Gaussian] [已完结]electrostatic potential (4/967) 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 (5/932) sesy 2012-11-09 2012-11-12 10:53:58 by sesy
[Gaussian] [已完结]怎样确定两个中间体之间反应无过渡态? (8/1210) 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 (1/441) 佐眼笑鼬眼 2012-11-02 2012-11-12 07:26:09 by 菜鸟000
[Gaussian] Gaussian计算花钱与挂名的问题 (11/1864) furoc 2012-01-03 2012-11-11 19:26:16 by zi_cathy
[Gaussian] [已完结]计算极化死在913，怎么回事 (1/394) 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？ (6/1022) Twitter 2012-11-08 2012-11-11 10:11:52 by huchunxia
[Gaussian] Gaussian有没有多核心限制 (3/1031) quantumor 2012-11-10 2012-11-11 09:25:27 by quantumor
[Gaussian] [已完结]请教各位大侠~ (6/619) happypb 2011-11-17 2012-11-11 06:37:44 by happypb
[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 ) (11/1394) 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 ) (14/1946) 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 (8/2879) xuzhubing 2012-11-05 2012-11-09 15:21:07 by marson
[Gaussian] [已完结]APT电荷 (4/2495) 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？ (2/458) dreamer314 2012-10-12 2012-11-09 15:07:51 by dreamer314
[Gaussian] [已完结]求TD计算电子光谱的半峰宽选取原则 (3/446) 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 (1/545) 素年锦时111 2012-11-08 2012-11-09 09:11:27 by 素年锦时111
[Gaussian] [已完结]A分子和B分子结合势能面 (3/425) 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 (3/736) 会飞的种子 2012-11-07 2012-11-08 15:52:45 by gmy1990
[Gaussian] [已完结]丰度计算 (1/281) B612 2012-11-03 2012-11-08 10:28:51 by B612
[Gaussian] [已完结]求cif文件，MIL-101材料晶体结构，CSD number is 415697 (0/492) 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 (7/1762) xyz7819227 2012-11-07 2012-11-07 21:39:58 by xyz7819227
[Gaussian] [已完结]活性物种在催化剂上解离的可能性 (0/246) 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？ (0/181) dreamer314 2012-11-07 2012-11-07 15:55:18 by dreamer314
[Gaussian] G2计算求解Ht (0/322) jingetiema61 2012-11-06 2012-11-06 22:01:11 by jingetiema61
[Gaussian] [已完结]夹层团簇 (0/192) 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 (0/590) 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 (0/288) 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 (0/323) 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！ (9/1291) zzti314 2010-11-18 2012-11-06 11:06:34 by sunj1688ab
[Gaussian] [已完结]Gview中如何设置才能计算wiberg键级 (4/1368) 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？ (2/403) 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 (1/729) 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 ) (15/2037) 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 (7/1202) 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 (3/700) 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 (0/485) feynman1965 2012-11-05 2012-11-05 19:02:18 by feynman1965
[Gaussian] [已完结]the sum of WBIs 大小能说明什么 (1/321) 晨曦2009127 2012-11-05 2012-11-05 17:26:28 by sobereva
[Gaussian] [已完结]Gaussian 过氧键 (2/606) yanruo1990 2012-11-04 2012-11-05 14:58:07 by yanruo1990
[Gaussian] [已完结]OH加成寻找过渡态~ (5/696) cindy816s 2012-08-14 2012-11-05 13:49:53 by zhaowu_81
[Gaussian] TMS核磁计算与文献不一样 (2/911) 搁浅蛟 2012-11-01 2012-11-05 10:41:25 by 搁浅蛟
[Gaussian] [已完结]高斯计算中出现的问题 (2/403) 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 (3/1586) 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 (1/740) 天堂地狱之间 2012-11-02 2012-11-04 01:18:07 by ZJboy
[Gaussian] [已完结]求一个win7 86可装的g09 A02 (0/206) niezher 2012-11-03 2012-11-03 19:38:00 by niezher
[Gaussian] [已完结]gaussian算频率l1002.exe出错! (0/1837) gonglijing 2012-11-03 2012-11-03 11:25:13 by gonglijing
[Gaussian] [已完结]请教高斯出错问题 (8/870) duweiyuan 2012-10-26 2012-11-03 10:40:02 by B612
[Gaussian] [已完结]高斯上加电场 (4/1709) 李晓绒 2012-11-02 2012-11-03 10:31:44 by hakuna
[Gaussian] [已完结][color=Red][size=5]急求无过渡态的反应途径[/size][/color] (9/1358) zhaoyxcas 2012-10-10 2012-11-03 06:49:20 by ustc
[Gaussian] [已完结]求助高斯chk文件读取问题 (0/1906) oneil 2012-11-02 2012-11-02 18:30:39 by oneil
[Gaussian] [已完结]关于反应物或产物前面的系数的问题 (0/255) zhoulm338 2012-11-02 2012-11-02 16:36:28 by zhoulm338
[Gaussian] [已完结]优化s1 问题多多 请牛人帮忙看看问题出在哪里？？？！！！ (2/351) liu261591984 2012-10-31 2012-11-02 16:06:07 by zdgclf
[Gaussian] 显示charge distribution (1/1136) zhurl123 2012-11-02 2012-11-02 11:21:09 by zhurl123
[Gaussian] [已完结]这个怎么错了？    ( 1 2 ) (14/969) nyzhaoyin 2012-10-30 2012-11-02 10:50:42 by gujing136
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