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[热点] CSC & MSCA 博洛尼亚大学能源材料课题组博士/博士后招生｜MSCA经费充足、排名优 雨念 2026-02-07 刚刚
[Gaussian] 【求助】能量优化、频率分析中的原子限定问题 (3/803) chemozhang 2011-04-09 2013-08-20 08:41:04 by olay
[Gaussian] [已完结]电荷密度分布图 (4/6221) anzhongfu 2013-08-18 2013-08-18 21:13:53 by 飞行鸟
[Gaussian] 结合能 (18/1308) 兔子lizzy 2013-08-12 2013-08-18 12:33:43 by chr0247
[Gaussian] [已完结]请问对金属钯用什么基组好？ (1/351) liweiyi123456 2013-08-17 2013-08-17 19:03:19 by hairan
[Gaussian] [已完结]ONIOM计算中输入文件准备的问题 (1/1121) Twitter 2013-06-27 2013-08-17 16:00:39 by ykwuya
[Gaussian] [已完结]TD-DFT能不能计算双重态吸收谱？ (0/350) zhangji3013 2013-08-16 2013-08-16 20:51:14 by zhangji3013
[Gaussian] [已完结]Wittig反应四圆环开环，中间体到裂环的过渡态能垒是负的怎么解释。 (8/1576) zzu7788321 2013-08-12 2013-08-16 15:26:41 by fatpig8832
[Gaussian] [已完结]用高斯做M06-2X计算时，总是出错，怎么办？ (1/1106) lzhw36320 2013-08-12 2013-08-16 15:22:00 by fatpig8832
[Gaussian] [已完结]Kamlet-Taft 参数的一些问题 (0/1718) xiao桂子 2013-08-16 2013-08-16 09:42:33 by xiao桂子
[Gaussian] [已完结]优化好的结构中出现一些奇怪的键 (0/241) goodmood660 2013-08-15 2013-08-15 20:52:59 by goodmood660
[Gaussian] [已完结]为什么我设置优化次数为600次输出文件还是只优化了100次 (3/312) skywyy2011 2013-08-15 2013-08-15 19:17:09 by skywyy2011
[Gaussian] [已完结]结构搭建    ( 1 2 3 ) (21/2315) zhulty 2011-05-06 2013-08-15 13:20:17 by yjcmwgk
[Gaussian] [已完结][关贴]TD运算了48小时，请教目前的状态是否正常 (0/230) snake3208 2013-08-15 2013-08-15 10:39:16 by snake3208
[Gaussian] [已完结]TDDFT方法计算旋光出错，求指点 (0/429) snake3208 2013-08-14 2013-08-14 19:29:17 by snake3208
[Gaussian] [已完结][关贴]MP2优化过渡态结构不收敛 (7/929) gongxd325 2013-08-11 2013-08-14 17:24:22 by t13340033021
[Gaussian] [已完结]什么情况用HF能量 什么情况使用频率分析的得出的那几个能量？ (0/319) t13340033021 2013-08-14 2013-08-14 09:53:21 by t13340033021
[Gaussian] [已完结]QST2优化时反应物分子间保持多少距离 (0/294) skywyy2011 2013-08-13 2013-08-13 16:03:36 by skywyy2011
[Gaussian] [已完结]请问哪里可以买到高斯计算的平台？？ (7/1103) shl_shl 2013-08-07 2013-08-13 10:34:54 by shl_shl
[Gaussian] [已完结]优化结果判断方法 (2/363) 可米kemi 2011-12-04 2013-08-13 08:11:05 by 29050801
[Gaussian] [已完结]过渡态 (8/894) 兔子lizzy 2013-08-05 2013-08-12 16:26:32 by 兔子lizzy
[Gaussian] [已完结]用DPF CAM-B3LYP方法计算极化率的输入文件要怎么写 (0/502) 782582076 2013-08-12 2013-08-12 12:14:41 by 782582076
[Gaussian] [已完结][关贴]水的生成焓如何算 (1/1918) 156128305 2013-08-12 2013-08-12 11:03:10 by benzheng1986
[Gaussian] [已完结]求助：分子对称数 (0/217) meihui1023 2013-08-12 2013-08-12 10:46:02 by meihui1023
[Gaussian] [已完结]求助：Gaussian计算二面角势能面遇到的奇怪问题？ (1/595) calebby 2013-08-10 2013-08-11 13:19:08 by 568286346
[Gaussian] [已完结]激发态溶剂效应 (0/271) zml2009 2013-08-11 2013-08-11 11:07:47 by zml2009
[Gaussian] [已完结]高斯频率续算restart时出现Error termination in NtrErr: 错误···求大神 (5/1356) 蠢蠢欲动 2013-08-08 2013-08-10 18:51:49 by 紫电
[Gaussian] [已完结][关贴]2070怎么处理 (3/566) 羊倌 2013-08-09 2013-08-10 04:49:07 by 羊倌
[Gaussian] SN1 反应过渡态 (2/1387) 黄金比例 2013-08-09 2013-08-10 00:17:22 by agent99
[Gaussian] [已完结][关贴]计算报错l999 (1/678) 曼宁不言 2013-08-09 2013-08-09 11:02:56 by abdoman
[Gaussian] [已完结]gaussian计算OH自由基 (1/1692) 淡水浮萍 2013-08-08 2013-08-08 18:34:59 by t13340033021
[Gaussian] [已完结]关于计算出来的原子轨道，怎样算某个原子对前线轨道的贡献 (0/906) lingzg2007 2013-08-04 2013-08-07 22:30:56 by lingzg2007
[Gaussian] [已完结]求教分子轨道、静电势的有关问题 (评阅+199) (7/1030) 羊倌 2013-08-05 2013-08-07 19:51:26 by oyljw
[Gaussian] [已完结]求高手解惑，小弟感激不尽！ (2/501) calebby 2013-08-06 2013-08-07 18:11:56 by calebby
[Gaussian] [已完结]请问AIM是Gaussian自带的软件吗？ (2/393) yyqlxa 2013-08-01 2013-08-07 12:00:33 by yyqlxa
[Gaussian] [已完结]逼近收敛，但是就是不收敛，求助高手    ( 1 2 ) (13/2202) skysky112211 2013-07-25 2013-08-07 10:39:56 by 丁艳花
[Gaussian] [已完结]请教计算一下萤石结构CeO2的拉曼光谱 (1/606) dtluym 2013-08-06 2013-08-07 08:23:20 by 156128305
[Gaussian] 求助键能计算 (2/678) lijie110 2011-03-24 2013-08-07 08:22:44 by 156128305
[Gaussian] 【求助】【如何计算H-H的键能与键长之间的关系】 (6/1823) Miracle922 2010-12-05 2013-08-07 05:36:37 by 156128305
[Gaussian] [已完结]分子缺陷形成能怎样计算？ (2/381) hongsemenghuan 2013-08-05 2013-08-06 14:40:46 by lxhcxw
[Gaussian] [已完结]单线态和三线态的理论计算 (0/662) renjun1989 2013-08-06 2013-08-06 11:26:43 by renjun1989
[Gaussian] [已完结]过渡态 多反应物，多产物输入问题 (1/560) daniell251 2013-08-06 2013-08-06 07:34:31 by 568286346
[Gaussian] [已完结]求助：请问怎样在GAUSSIAN的输出文件中查看轨道的组成成分及系数 (7/2389) suosuosky 2013-07-18 2013-08-05 16:52:10 by suosuosky
[Gaussian] [已完结]Gaussian09 linux opt + freq 计算出错【求助】 (3/544) longwen36 2013-08-04 2013-08-05 11:37:12 by longwen36
[Gaussian] [已完结][关贴]哪位朋友能把这个数据表转化为Excel 工作表    ( 1 2 ) (14/1032) 羊倌 2013-08-02 2013-08-05 08:51:51 by 羊倌
[Gaussian] [已完结]用GV画分子轨道遇到这种错误怎么解决？ (4/669) hongsemenghuan 2013-08-04 2013-08-04 14:20:10 by 飞行鸟
[Gaussian] [已完结]求助 (5/449) 李晓绒 2013-08-01 2013-08-04 14:19:28 by 李晓绒
[Gaussian] [已完结][关贴]标准焓如何算 (2/432) 156128305 2013-08-04 2013-08-04 11:20:20 by 156128305
[Gaussian] [已完结]请问 ubuntu下运行高斯09时出现 ntrex1: Bad file descriptor (1/3853) mars128 2013-08-02 2013-08-03 09:35:36 by zhou2009
[Gaussian] [已完结]CCSD计算错误求助 (0/862) 小窗夜梦 2013-08-02 2013-08-02 21:17:10 by 小窗夜梦
[Gaussian] [已完结][关贴]求高手帮助关于反应物产物结构优化数据与化学反应进行可能性的问题 (2/294) Trevor1983 2013-08-02 2013-08-02 15:45:00 by Trevor1983
[Gaussian] 利用NBO分析分子内氢键？ (0/388) 111222000 2013-08-02 2013-08-02 13:32:26 by 111222000
[Gaussian] [已完结]用G09计算溶剂效应的输出结果中哪个是gibbs自由能？ (2/600) 做必须做的事 2013-08-01 2013-08-01 20:44:15 by t13340033021
[Gaussian] [已完结]BSSE修正 问题 (2/577) yyqlxa 2013-07-31 2013-08-01 10:53:21 by yyqlxa
[Gaussian] [已完结]GAUSSIAN输出文件中配分函数0.749764D+05是什么意思？ (2/1243) Tracyxi 2013-07-29 2013-07-31 09:09:55 by qj921012
[Gaussian] 寻求全局能量最低的构象 (4/600) 111222000 2013-07-28 2013-07-30 22:58:22 by 111222000
[Gaussian] [已完结]分子表面静电势最大值的读取 (2/1260) 小呆~ 2013-07-30 2013-07-30 20:53:00 by sobereva
[Gaussian] [已完结]L801错误修改 (2/1104) tangjia16888 2013-07-29 2013-07-30 10:22:46 by tangjia16888
[Gaussian] [已完结][关贴]请问Gaussian计算后的.chk文件和.LOG.文件是不是都能反映计算的结果呢？ (2/2641) anmin0127 2013-07-29 2013-07-29 22:02:31 by anmin0127
[Gaussian] [已完结]高斯优化，键断裂。。。 (3/2398) 半截烟洋洋 2013-07-25 2013-07-29 21:06:54 by 568286346
[Gaussian] [已完结]出现‘Link died!’请求帮助，谢谢！ (4/1937) 羊倌 2013-07-29 2013-07-29 16:32:49 by 羊倌
[Gaussian] [已完结]替朋友问个问题：高斯计算怎么评价配合物稳定性？ (2/1170) hakuna 2013-07-28 2013-07-29 16:19:40 by anmin0127
[Gaussian] [已完结]进行过渡态计算时link died    ( 1 2 ) (10/2550) nedved33 2012-04-19 2013-07-29 13:49:22 by 羊倌
[Gaussian] 帮忙看下这个过渡态 (14/1159) nyzhaoyin 2013-07-28 2013-07-29 09:19:39 by lishijunzong
[Gaussian] [已完结]MP2法计算氢键 (0/727) 春雨飞飞 2013-07-22 2013-07-29 08:48:15 by 春雨飞飞
[Gaussian] [已完结]请问HONDOPLUS能不能计算分子间电子转移矩阵元？ (0/191) broken1999 2013-07-26 2013-07-29 08:45:14 by broken1999
[Gaussian] 高斯优化的问题 (0/1306) 111222000 2013-07-27 2013-07-29 08:43:39 by 111222000
[Gaussian] [已完结]HF Cis/6-31g(d)优化化合物最低激发态S1的几何结构，命令怎么写？ (0/291) yuanyuan1985419 2013-07-27 2013-07-29 08:43:18 by yuanyuan1985419
[Gaussian] [已完结]硝酸根的气相生成焓 (0/535) 侯可辉 2013-07-28 2013-07-29 08:42:28 by 侯可辉
[Gaussian] 能量计算 (1/278) 黄金比例 2013-07-28 2013-07-28 18:32:37 by viger87
[Gaussian] 关于ghost和dummy原子的疑问 (4/1112) musterants 2013-07-27 2013-07-28 10:25:25 by musterants
[Gaussian] [已完结]请教gaussian优化金属配合物不收敛 (1/557) calebby 2013-07-27 2013-07-27 10:47:27 by 568286346
[Gaussian] [已完结]〔求助〕有关计算单点能基组选择问题 (6/1582) hlq3175 2013-05-17 2013-07-27 05:38:08 by damihu2011
[Gaussian] [已完结][关贴]请帮助写一个结构优化加水溶解的指令 (0/320) 羊倌 2013-07-26 2013-07-26 22:42:05 by 羊倌
[Gaussian] [已完结]激发态优化老是出错，哪位高手知道怎么修改啊 (5/1004) zhangyujin 2013-07-23 2013-07-26 16:32:22 by viger87
[Gaussian] 【求助】分子内氢键能计算公式 (9/2081) sophia_999 2010-06-24 2013-07-26 16:20:10 by damihu2011
[Gaussian] [已完结]Guassian初学者求助，希望大神能够指点一下 (2/439) 冬蝴蝶 2013-07-25 2013-07-26 11:32:17 by 亍寞
[Gaussian] [已完结]高斯输入文件中有的键没有连起来影响结构优化结果吗 (2/273) Trevor1983 2013-07-23 2013-07-26 09:57:51 by marson
[Gaussian] [已完结]求助：G03中计算乙醇为溶剂的分子溶剂效应的命令怎么写？ (5/1024) yuanyuan1985419 2013-07-06 2013-07-25 23:25:04 by LinaInverse
[Gaussian] 分子动力学的 ADMP 该如何设定温度 (0/1176) x39988 2013-07-25 2013-07-25 17:07:22 by x39988
[Gaussian] [已完结]求高斯输出文件的详细解答    ( 1 2 3 ) (20/2856) lixiaona158 2011-09-01 2013-07-25 17:00:59 by heiying2011
[Gaussian] 【求助】怎么计算它的E值 (3/678) yaoyinjun 2010-07-14 2013-07-25 11:02:11 by zhou2009
[Gaussian] [已完结][关贴]焓值的计算 (3/1753) 156128305 2013-07-22 2013-07-24 23:00:20 by baoyuan6969
[Gaussian] [已完结]请问如果要考虑dispersion effects，用什么计算方法比较好？ (8/863) liweiyi123456 2013-07-23 2013-07-24 11:17:16 by liweiyi123456
[Gaussian] [已完结]电负性和亲电性怎么查看？ (5/3341) 淡水浮萍 2013-07-19 2013-07-24 10:17:01 by heavenford
[Gaussian] [已完结]高斯虚频单位 (4/1633) tju_ycw 2013-07-23 2013-07-24 10:16:38 by tju_ycw
[Gaussian] [已完结]想问 Stuttgart RSC Segmented/ECP 和SDD基组的区别的与联系 (0/651) ziyingluo 2013-07-06 2013-07-24 06:57:21 by ziyingluo
[Gaussian] [已完结]求助：溶剂化效应以及激发态下的频率约化因子怎么求得？ (0/243) kavey 2013-07-08 2013-07-24 06:57:07 by kavey
[Gaussian] [已完结]怎样用gaussian09计算氢分子离子的激发态的势能曲线 (1/758) endless436 2013-07-22 2013-07-22 22:06:09 by yflchx
[Gaussian] [已完结]gaussian程序分析 (1/355) 乔娜 2013-07-22 2013-07-22 17:54:45 by qj921012
[Gaussian] [已完结]π-π相互作用 (3/1525) phbgp 2012-06-29 2013-07-22 17:18:35 by phbgp
[Gaussian] [已完结]如何通过软件计算确定yield (0/520) bulaiduo 2013-07-22 2013-07-22 16:54:04 by bulaiduo
[Gaussian] [已完结]审稿意见怎么看 (1/445) zhoulm338 2013-05-16 2013-07-22 12:47:44 by houyaoxu
[Gaussian] [已完结]过渡态能垒偏大 (2/712) aqyzgsab 2013-07-20 2013-07-21 20:55:14 by aqyzgsab
[Gaussian] [已完结]关于SAC-CI计算势能函数 (7/1562) jwell 2012-07-16 2013-07-21 15:10:22 by nwwolfchj
[Gaussian] [已完结]Ni的磁矩优化问题，求助 (1/471) 楚笑笑生 2013-07-19 2013-07-21 13:08:04 by 楚笑笑生
[Gaussian] [已完结]一个有机物出现‘0 2’对不对？ (2/498) 羊倌 2013-07-18 2013-07-20 13:51:27 by F-22猛禽
[Gaussian] [已完结]Gaussian算B,Ga，Fe (0/384) wangsihang 2013-07-20 2013-07-20 08:59:09 by wangsihang
[Gaussian] 高斯频率输出的能量问题 (3/820) 111222000 2013-05-22 2013-07-19 10:52:00 by Joannaouc
[Gaussian] [已完结]高斯计算离子盐体积的问题 (0/464) 侯可辉 2013-07-17 2013-07-19 09:58:26 by 侯可辉
[Gaussian] [已完结]请问高斯计算离子态的fchk文件中的轨道问题 (0/736) suosuosky 2013-07-18 2013-07-19 09:57:59 by suosuosky
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