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    [热点] 参与限项 6小太阳6 2026-01-15 刚刚
    [其他] 【求助】初学MS,请教XRD导入问题 (1/195) apiannk 2009-05-13 2009-05-14 14:31:22 by xing446
    [Gaussian] 【求助】cis算CS2激发态偶极矩    ( 1 2 ) (12/1259) yuxuan1976 2009-03-29 2009-05-14 12:02:11 by beefly
    [其他] 【求助】HOMO与LUMO可以说明哪些问题? (3/571) sjjm 2009-03-28 2009-05-14 10:59:20 by ZDBWHZ
    [Gaussian] 【求助】考虑基组重叠误差后,过渡态能垒比产物低了,怎么回事? (4/759) majun04 2009-05-13 2009-05-14 09:36:41 by bylin
    [Gaussian] 【求助】【求助】OH自由基进攻氯苯反应路径 (评阅+2) (6/524) ppshanshanqiu 2009-05-07 2009-05-13 22:37:18 by ppshanshanqiu
    [Gaussian] 【求助】【求助】基组含义 (8/654) YYTDD1124 2009-05-13 2009-05-13 22:33:59 by 313588908
    [Gaussian] 【求助】冗余内坐标和内坐标有什么区别? (1/141) yhl213 2009-05-13 2009-05-13 21:45:38 by loovfnd
    [Gaussian] 【求助】异构体的问题 (3/427) zhaideming 2009-05-13 2009-05-13 16:29:29 by neweroica
    [Gaussian] 【求助】【求助】优化703错误 (2/331) YYTDD1124 2009-05-13 2009-05-13 15:59:08 by YYTDD1124
    [其他] 【求助】有没有人懂密度泛函啊? (3/339) zhousun888 2009-03-22 2009-05-13 15:42:29 by ZDBWHZ
    [Gaussian] 【求助 轨道成分分析 (4/484) sculhf 2009-04-26 2009-05-13 15:32:50 by sunday6392
    [Gaussian] 【求助】gaussian运算出错 (9/468) zzhenry 2009-05-11 2009-05-13 11:23:48 by sculhf
    [Gaussian] 【求助】请教错误原因 (7/628) yuxuan1976 2009-05-13 2009-05-13 11:03:43 by yuxuan1976
    [其他] 【求助】如何获得分子的对称性(点群)?谢谢!    ( 1 2 ) (评阅-3) (13/1570) snoopyzhao 2009-05-10 2009-05-13 09:22:49 by ganlh
    [Gaussian] 【讨论】如何在G03计算结果中得到原子轨道系数和反应活性指数? (0/128) chenjing4210 2009-05-13 2009-05-13 09:19:40 by chenjing4210
    【求助】最新版本的Gaussian window安装程序,得到答谢66金币 (2/206) gaohongmei128 2009-05-11 2009-05-13 08:58:20 by gaohongmei128
    [Gaussian] 【求助】请问高斯计算结果 (1/141) yuxuan1976 2009-05-12 2009-05-12 17:22:21 by yuxuan1976
    [其他] 【讨论】请教怎么计算循环伏安特性曲线 (0/365) zhangzx-bamboo 2009-05-12 2009-05-12 15:20:19 by zhangzx-bamboo
    [Gaussian] 【求助】大家帮推荐个linux版本    ( 1 2 ) (11/721) zzhenry 2009-05-10 2009-05-12 13:16:26 by snoopyzhao
    [Gaussian] 【求助】开方算符是厄米算符吗? (1/131) 小杰988 2009-05-12 2009-05-12 11:54:01 by 小杰988
    [Gaussian] 【求助】【求助】关于counterpoise的疑问 (6/460) lixiaona158 2009-05-09 2009-05-12 11:00:26 by lixiaona158
    [Gaussian] 【求助】请问我的模拟结果为什么大都只有两个yes? (7/1125) 龙之心 2009-04-20 2009-05-11 10:31:48 by yutian2621
    [Gaussian] 【求助】请问用这个命令计算时用的是什么方法#p Polar=dcshg hf/6-31+G(d,p) (5/842) lmxue 2009-05-08 2009-05-11 09:26:32 by Jasminer
    [Gaussian] 【求助】高斯输出的Orbital symmetries部分问题请教 (6/421) 3667479 2009-05-08 2009-05-11 00:44:26 by xjyuefan
    [Gaussian] 【求助】激发态计算相关 (3/311) maruimin 2009-05-09 2009-05-11 00:29:24 by xjyuefan
    [Gaussian] 【求助 】适合稀土金属的基组 2 (3/485) crystalzjy 2009-03-11 2009-05-10 23:08:10 by hishen
    [Gaussian] 【求助】QST2中如何autofix原子序号? (0/115) 好好笑 2009-05-10 2009-05-10 23:01:43 by 好好笑
    [量化图形 ] 【求助】GView 做分子轨道图的问题 (4/529) 风雪江山乱 2009-05-10 2009-05-10 15:51:11 by 风雪江山乱
    [Gaussian] 【求助】计算fock矩阵? (0/196) hbnuwangshuling 2009-05-10 2009-05-10 11:01:46 by hbnuwangshuling
    【求助】双cpu8核计算机运行gaussian,怎么发挥它的作用? (6/645) zzhenry 2009-05-09 2009-05-09 22:50:24 by abbott
    [Gaussian] 【求助】自旋污染多大可以接受? (2/351) huangshp 2009-04-28 2009-05-09 17:25:50 by recoli
    [Gaussian] 【求助】这是因为硬盘空间不足吗 (5/416) shuikuliu 2009-04-25 2009-05-09 15:35:07 by 313588908
    [Gaussian] 【求助】为什么qst3计算正常结速,找到的过渡态是产物? (2/264) huangshp 2009-05-06 2009-05-09 14:56:25 by 313588908
    [Gamess/ ] 【讨论】gamess中的优化和频率计算可否同时进行呢! (4/336) vividelife 2009-04-20 2009-05-09 00:57:19 by 天空空
    [Gaussian] 【求助】从chk文件中读取构型出错了    ( 1 2 ) (11/793) 小~可 2008-12-10 2009-05-08 21:53:30 by chenchk012
    [Gaussian] 【求助】SCF能量和总能量之间的区别 (5/647) yhl213 2009-05-08 2009-05-08 20:54:21 by loovfnd
    [Gaussian] 【讨论】不同基组能量差别大的原因    ( 1 2 ) (16/883) sculhf 2009-05-05 2009-05-08 17:16:27 by stractor
    [Gaussian] 【求助】高斯能不能指定电子组态进行计算? (4/469) huangshp 2009-05-08 2009-05-08 16:04:31 by huangshp
    [Gaussian] 【求助】用高斯计算时一直是 9999出问题,怎么解决? (1/162) sky_flys 2009-05-08 2009-05-08 15:41:15 by rt3454l
    【求助】最新版本的Gaussian安装程序 (0/190) gaohongmei128 2009-05-08 2009-05-08 11:30:17 by gaohongmei128
    [其他] 【求助】求一个分子模拟论坛邀请码,email (1/138) vink 2009-05-07 2009-05-08 05:02:55 by bluce
    [Gaussian] 【求助】高斯优化结构收敛问题 (8/828) xiaofen 2009-04-30 2009-05-07 23:24:31 by xiaofen
    [Gaussian] 【求助】怎么判断质子转移过程? 另加12金币由版主扣除 6 (评阅-12) (3/348) majun04 2009-05-03 2009-05-07 22:08:13 by majun04
    [Gaussian] 【求助】请问高斯能不能计算激发态能级跃迁的几率? (1/205) zyr3365754 2009-05-06 2009-05-06 16:48:48 by lengyan2723
    [Gaussian] 【求助】优化 同位素波函数 改变不 (0/92) 小杰988 2009-05-06 2009-05-06 15:02:48 by 小杰988
    [Gaussian] [专家] 【求助】请问个问题 (1/167) jiewei 2009-05-06 2009-05-06 14:32:30 by jjf_sxnu
    [Gaussian] 【求助】大家算溶剂化能都用哪个能量啊(没找到DeltaG这一项啊) (2/195) quppy 2009-05-05 2009-05-06 13:11:20 by quppy
    [Gaussian] 【求助】不同基组得到的前线轨道图不同,以哪个为准? (5/337) ntrip 2009-05-06 2009-05-06 11:59:57 by loovfnd
    [Gaussian] 【求助】GAUSSIAN计算如何分配内存    ( 1 2 ) (11/1535) zhumenjun 2009-05-05 2009-05-06 11:09:11 by pllyf2006
    [Gaussian] 【求助】分析HOMO和LUMO分子轨道图 (9/1500) csfn 2009-05-01 2009-05-06 10:31:05 by nuaa8222
    [Gaussian] 【求助】IRC结果分析 (5/972) ppshanshanqiu 2009-04-27 2009-05-06 10:08:53 by ppshanshanqiu
    [Gaussian] 【求助】关于激发态跃迁问题 (4/436) liudandan0 2009-04-23 2009-05-06 09:46:30 by liudandan0
    [Gaussian] 【求助】谁算过“the π-orbital axis vector(POAV)” 值,能指点一下我吗? (2/360) loovfnd 2009-05-05 2009-05-06 00:25:44 by neweroica
    [Gaussian] 【讨论】对不同原子用不同的基组问题(两种输入方法的讨论)    ( 1 2 ) (13/687) sculhf 2009-05-04 2009-05-05 23:12:10 by hairan
    【求助】请教大分子模拟的问题 (1/182) bene 2009-04-21 2009-05-05 22:40:21 by abbottfdu
    [Gaussian] 【求助】急急急!结构优化时出现问题 (5/445) nuaa8222 2009-04-29 2009-05-05 21:31:16 by neweroica
    [Gaussian] 【求助】在linux下如何建立批处理文件    ( 1 2 ) (16/763) penghcp 2009-05-02 2009-05-05 19:13:27 by hairan
    [量化图形 ] 【求助】gaussianview中如何画配位键 (1/269) quppy 2009-05-05 2009-05-05 10:51:05 by bay__gulf
    [Gaussian] 【求助】考虑相对论效应应用哪种基组? (2/194) ZJboy 2009-05-04 2009-05-04 22:00:38 by suntao1982
    [Gaussian] 【求助】MP2方法和大基组算较大的体系    ( 1 2 ) (12/811) majun04 2009-05-01 2009-05-04 21:18:02 by hairan
    [Gaussian] 【求助】利用*.LOG文件画HOMO和LUMO分子轨道图?    ( 1 2 ) (11/1289) dols80 2009-04-30 2009-05-04 20:59:34 by neweroica
    [Gaussian] 【求助】最大频率 (1/141) liujie5631 2009-05-04 2009-05-04 19:56:45 by jjf_sxnu
    [Gaussian] 【求助】QST2找过渡态提示Try using 3 structures as input (5/598) huangshp 2009-04-28 2009-05-04 18:12:55 by huangshp
    [Gaussian] 【转帖】网上看到,关于优化时对称性 (1/238) loovfnd 2009-05-04 2009-05-04 17:24:10 by abbott
    [Gaussian] 【求助】20金币求助过渡态TS2输入问题 (6/489) skyerzj 2009-05-04 2009-05-04 16:36:40 by pllyf2006
    [Gaussian] 【求助】高斯运算出错 2 (金币≥1)(2/50) 云淡风轻6753 2009-05-04 2009-05-04 10:07:47 by 云淡风轻6753
    [Gaussian] 【求助】【求助】gaussian 原子定位问题!!!    ( 1 2 ) (10/2167) zjy1818 2009-04-29 2009-05-04 08:44:07 by nuaa8222
    [Gaussian] 【求助】opt=ts出错link9999    ( 1 2 ) (11/1140) sshadow 2009-04-28 2009-05-03 23:34:33 by huangshp
    [Gaussian] 【原创】怎样在64位Gaussian下读取32位gaussian生成的check文件 (评阅+5) (4/418) majun04 2009-05-03 2009-05-03 23:28:42 by recoli
    [量化图形 ] 【求助】GV对其他软件画出的结构有些化学键显示不了 (4/371) nuaa8222 2009-05-03 2009-05-03 23:07:53 by nuaa8222
    [Gaussian] 【求助】关于优化方法问题    ( 1 2 ) (18/791) 1983liuhb 2009-04-24 2009-05-03 21:49:30 by Jasminer
    [Gaussian] 【求助】Gaussian 能算分子磁矩不? (2/154) zyr3365754 2009-05-03 2009-05-03 21:21:09 by zyr3365754
    【求助】体系用6-31g基组个别重原子用LanL2DZ基组怎么设置 (1/144) zlf412 2009-05-03 2009-05-03 21:09:02 by hairan
    [Gaussian] 【求助】求助成键问题 (4/272) zyr3365754 2009-05-03 2009-05-03 18:05:22 by jyki
    [Gaussian] 【求助】悬赏50Q币求助计算开壳层体系能量分解的软件及方法 (3/264) liyongxiu 2009-05-02 2009-05-03 15:27:18 by liyongxiu
    [Gaussian] [求助] NBO 轨道和 MO轨道的区别    ( 1 2 ) 5 (18/2736) spkeey 2008-10-14 2009-05-03 15:11:21 by Jasminer
    [Gaussian] 【求助】怎样写pcm模型的关键字 4 (1/185) penghcp 2009-05-02 2009-05-02 19:10:08 by nimitz7
    【讨论】我想打开chk文件,可是找不找,请问计算时怎样保存能看到chk文件? (2/151) xuemeng111 2009-05-01 2009-05-02 14:00:26 by xuemeng111
    [Gaussian] 【求助】高斯程序中虚频能量计算公式 (0/170) 小杰988 2009-05-02 2009-05-02 13:19:36 by 小杰988
    【求助】CNT 的优化【Gaussian】 (2/167) Derchief 2009-03-21 2009-05-02 00:25:48 by Derchief
    [Gaussian] 【求助】gaussian#2070出错    ( 1 2 ) (10/851) zzhenry 2009-04-29 2009-05-01 01:46:46 by wan2006913
    [Gaussian] 【求助】关于自旋密度 (8/506) zzhenry 2009-04-22 2009-04-30 22:54:14 by recoli
    【求助】请教hyperchem问题 (1/109) yt8996951 2009-03-31 2009-04-30 21:45:09 by beefly
    [Gaussian] 【求助】急,热力学参数 (5/280) liujie5631 2009-04-30 2009-04-30 21:27:40 by liujie5631
    【讨论】问个Gaussian的理论问题 (0/183) coolrainbow 2009-04-05 2009-04-30 19:10:24 by coolrainbow
    [其他] 【求助】求:MOF-5的CIF文件 (2/366) xfjing 2009-04-29 2009-04-30 14:55:30 by zyy816
    [Gaussian] 【求助】[求助]10金求molden中文使用手册 (0/297) sizj 2009-04-30 2009-04-30 10:42:32 by sizj
    [Gaussian] 【求助】怎样用高斯计算发光性质 (7/1050) smalldog 2009-04-28 2009-04-30 09:20:20 by smalldog
    【求助】为什么用HF方法计算两个氟原子比一个氟分子要稳定 (1/139) yap1985 2009-04-22 2009-04-30 08:30:27 by suntao1982
    【求助】CAM-b3lyp方法能在Gaussian中运行吗? 5 (0/129) tom2003cat 2009-04-11 2009-04-30 07:05:01 by tom2003cat
    【求助】关于高斯优化中间体和chk的问题 (0/133) houwenjie 2009-04-11 2009-04-30 07:04:52 by houwenjie
    [Gaussian] 【求助】MP2和PMP2-0的区别 (1/436) huangshp 2009-04-29 2009-04-29 23:08:56 by huangshp
    【讨论】请问Gaussian基组输出的含义 (0/188) coolrainbow 2009-04-29 2009-04-29 22:43:46 by coolrainbow
    [Gaussian] 【求助】重叠布局数说明了什么,从哪里看出来呢    ( 1 2 ) (12/1226) minmin_0082003 2009-04-13 2009-04-29 20:10:00 by wzpwzp
    [其他] [关贴]发点金币    ( 1 2 3 4 5 6 ) (55/878) csfn 2009-04-12 2009-04-29 19:45:37 by tacaro
    [Gaussian] 【求助】【求助】冻结核选项命令 2 (1/114) sunlong650 2009-04-07 2009-04-29 16:57:19 by zhangwc5020
    [Gaussian] 【求助】Wiberg键级的原始文档 (2/413) spkeey 2009-04-10 2009-04-29 16:50:55 by zhangwc5020
    [Gaussian] 【求助】Mayer bond order (2/289) zhangwc5020 2009-04-25 2009-04-29 16:43:16 by zhangwc5020
    [NBO/AIM] 【求助】高斯自带的nbo 3.1 如何算spin density? (2/240) ZJboy 2009-04-29 2009-04-29 16:36:11 by ZJboy
    【求助】怎么样把溶剂效应添加到G03的计算过程中呢? (2/186) stewart1922 2009-03-25 2009-04-29 16:31:38 by wxjbuilder
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