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[热点] 一志愿厦门大学材料工程专硕354找调剂！！！ 贝呗钡钡 2026-04-02 刚刚
[Gaussian] [已完结]高斯优化过渡态，有两个虚频，一个想要，想把另一个消掉-----请高手指点    ( 1 2 ) (VIP≥255)(10/213) 轩辕重出江湖 2012-09-19 2012-09-21 18:08:51 by oyljw
[Gaussian] [已完结]gaussview保存文件的时候出现问题，请问应该怎么解决 (1/3428) 萱月琪琪 2012-09-13 2012-09-21 16:46:06 by gujing136
[Gaussian] [已完结][关贴]做scan时怎么保持两个原子间键长不变 (7/1511) 银色蒲公英 2012-09-20 2012-09-21 13:57:46 by chuanan027
[Gaussian] [已完结][求助]：高斯中的CIS是否能够优化开壳层的激发态结构，例如双重态，四重态的激发态 (8/2481) yangxue6699 2011-05-03 2012-09-21 10:13:06 by wangf44
[Gaussian] 激发态与能量计算后的前线轨道 (10/1993) andy_d 2011-06-07 2012-09-21 09:40:46 by ZJboy
[Gaussian] [已完结]关于使用origin画红外光谱的问题 (1/783) cug_zhang 2012-09-19 2012-09-21 00:02:39 by 轩辕重出江湖
[Gaussian] [已完结]高斯出错 (9/744) xxjiang 2012-09-08 2012-09-20 18:40:55 by gujing136
[Gaussian] [已完结]TD-DFT的问题 (2/478) 312080310 2012-09-19 2012-09-20 18:39:41 by gujing136
[Gaussian] 富勒烯异构体 自旋多重度 确定问题？有坐标。第一激发态呢？ (5/872) cquccc 2012-09-18 2012-09-20 18:37:10 by gujing136
[Gaussian] [已完结]SDD combination with a triple-zeta 基组设定 (1/924) daniell251 2012-09-20 2012-09-20 10:27:23 by lihb734
[Gaussian] [已完结]CCSD（T）与QCISD（T）的比较 (3/2048) 紫电 2012-09-19 2012-09-20 00:14:09 by beefly
[Gaussian] [已完结]请教一个问题Population analysis using the CI density. (1/769) 312080310 2012-09-19 2012-09-19 22:31:25 by abdoman
[Gaussian] [已完结]G09 固定坐标优化 出错 (6/1178) qishiyy 2012-09-15 2012-09-19 21:48:17 by yanrding
[Gaussian] [已完结][关贴]第二电离能是不是等于-HOMO-2的本征值？    ( 1 2 ) (14/1724) 312080310 2012-09-09 2012-09-19 19:46:35 by beefly
[Gaussian] [已完结]求助垂直电离能的计算 (5/1666) ljxzhq88 2012-09-19 2012-09-19 19:00:51 by ljxzhq88
[Gaussian] [已完结][关贴]能用高斯TD-DFT计算一个开壳离子的紫外可见光谱吗？ (8/1480) sangym 2012-09-17 2012-09-19 14:04:39 by yjcmwgk
[Gaussian] [已完结]计算出错求帮忙 (6/1433) chaowen1314 2012-09-17 2012-09-19 09:17:14 by ZZU2011
[Gaussian] [已完结]Bi用什么赝势基组好？ (2/514) lei234 2012-09-18 2012-09-19 08:37:23 by lei234
[Gaussian] [已完结]Bi2O3 团簇模拟 (4/439) lei234 2012-09-17 2012-09-19 08:36:24 by lei234
[Gaussian] [已完结]高斯计算cluster自选多重度问题 (6/1839) yanglina062 2012-09-17 2012-09-18 19:38:28 by luolun2008
[Gaussian] [已完结]溶剂化构型优化问题 (5/2015) vigaryang 2012-08-30 2012-09-18 17:05:23 by hlq3175
[Gaussian] [已完结]构型优化    ( 1 2 ) (12/1085) B612 2012-09-11 2012-09-18 16:10:29 by gujing136
[Gaussian] [已完结]gs09运算出错 (1/1049) 佳佳8905 2012-09-15 2012-09-18 16:07:07 by gujing136
[Gaussian] [已完结]大家看看我这个结构，有什么问题 (2/656) ytzhjx 2012-09-16 2012-09-18 16:03:48 by gujing136
[Gaussian] [已完结]关于计算完后，化合物的总能量和偶极距怎么看？ (6/737) 78494428 2012-09-14 2012-09-18 16:02:43 by gujing136
[Gaussian] [已完结]怎样用gaussian03计算Electronic circular dichroism? (1/292) lipengfei0 2012-09-13 2012-09-18 14:12:01 by yanrding
[Gaussian] [已完结]Gaussian 03 win 7 下无响应 (1/519) wrilberlee 2012-09-17 2012-09-18 08:45:58 by yjcmwgk
[Gaussian] [已完结][关贴]gaussian是否可以模拟碳正离子重拍反应？ (1/363) lxhlxh052c 2012-09-13 2012-09-17 20:10:35 by chesterliu
[Gaussian] 半经验计算CPU的利用率低 (3/463) quantumor 2012-09-15 2012-09-17 08:52:40 by quantumor
[Gaussian] 关于高斯版权问题 (6/1908) 111222000 2012-09-16 2012-09-17 08:19:33 by 111222000
[Gaussian] [已完结]高斯计算出错 加入stable=opt (2/1345) 杨寻 2012-09-17 2012-09-17 07:58:49 by 杨寻
[Gaussian] [已完结]gaussian view 打不开这种文件怎么办？？ (9/3555) xihuanhuan 2012-09-04 2012-09-16 11:17:36 by 洪水晴天
[Gaussian] [已完结]求计算资源 (0/214) killer287612 2012-09-15 2012-09-16 11:16:09 by killer287612
[Gaussian] [已完结]求助 (0/176) 佳佳8905 2012-09-15 2012-09-15 21:47:30 by 佳佳8905
[Gaussian] [已完结]考虑溶剂效应时是重新优化还是直接在气相结果上算单点    ( 1 2 ) (12/1822) liuzhengjun0427 2012-02-12 2012-09-15 19:26:55 by sobereva
[Gaussian] [已完结]这些 gaussian的操作命令都什么意思啦~    ( 1 2 ) (10/2391) lxhlxh052c 2012-09-14 2012-09-15 18:53:03 by lxhlxh052c
[Gaussian] [已完结]对C O N原子可以用Lanl2dz基组吗    ( 1 2 ) (14/3220) hxr8086 2011-05-08 2012-09-15 07:41:20 by huaiyu.1988
[Gaussian] [已完结]重金属元素基组问题 (5/1466) huosuhong 2012-09-13 2012-09-14 16:43:58 by sobereva
[Gaussian] 【讨论】关于ONIOM计算的问题    ( 1 2 ) (13/1515) x7511413 2010-10-07 2012-09-14 14:31:34 by zkz124535
[Gaussian] [已完结][关贴]提取晶体结构进行优化 (2/1162) 笨笨熊2号 2012-09-11 2012-09-14 12:13:03 by ZJboy
[Gaussian] 关于键级的问题 (9/1862) 111222000 2012-09-12 2012-09-14 08:37:35 by 111222000
[Gaussian] [已完结]新手G03计算过程中出错，请各位指教！ (0/561) 天堂地狱之间 2012-09-13 2012-09-13 18:48:10 by 天堂地狱之间
[Gaussian] BPA 光催化 (0/204) lei234 2012-09-13 2012-09-13 16:26:17 by lei234
[Gaussian] [已完结]计算的吸收光谱出现异常, 附计算结果. (1/452) senen 2012-09-13 2012-09-13 16:17:19 by loovfnd
[Gaussian] [已完结]求助，高斯中的Mulliken电荷 (0/1217) 素年锦时111 2012-09-13 2012-09-13 15:26:51 by 素年锦时111
[Gaussian] 含频极化率 (2/308) xxjiang 2012-09-11 2012-09-13 09:57:24 by liqx
[Gaussian] [已完结]CCSD[T] (6/1780) xxjiang 2012-09-11 2012-09-13 09:55:52 by liqx
[Gaussian] [已完结]焓熵值怎么查询？ (1/1958) zhoulm338 2012-09-11 2012-09-12 06:17:15 by liucg407
[Gaussian] [已完结]超极化率的输出 (2/334) xxjiang 2012-09-11 2012-09-11 20:40:55 by xxjiang
[Gaussian] [已完结]分子轨道本征值 (5/825) 312080310 2012-09-10 2012-09-11 20:00:44 by lishijunzong
[Gaussian] [已完结]平均电离能图怎么做？ (1/778) 312080310 2012-09-11 2012-09-11 18:10:43 by sobereva
[Gaussian] [已完结][关贴]求助高斯计算后处理的一个细节问题 (7/1327) oneil 2012-09-10 2012-09-11 17:06:18 by yjcmwgk
[Gaussian] [已完结]高斯计算请教 (2/674) NANA_1986 2012-08-28 2012-09-11 14:36:27 by fhuanlyq
[Gaussian] [已完结]自定义基组 (3/588) xxjiang 2012-09-10 2012-09-11 13:40:14 by nyzhaoyin
[Gaussian] [已完结]计算SEM-HCl的一个构型，算到6-31g就算不下去了！？ (0/231) zj2012 2012-09-10 2012-09-10 17:01:42 by zj2012
[Gaussian] [已完结]电场的定义 (3/392) xxjiang 2012-09-09 2012-09-10 14:27:37 by xxjiang
[Gaussian] [已完结]g09中优化构型的能量如何表示 (7/2177) 幸福男人 2012-04-30 2012-09-10 05:35:44 by sesy
[Gaussian] [已完结]高斯计算证明阴离子π作用 (1/813) 佳佳8905 2012-09-07 2012-09-09 15:03:45 by 思雨G十年
[Gaussian] [已完结]高斯做IRC计算突然断电，来电后该如何接着算？ (1/1190) 虎毛 2012-09-08 2012-09-09 14:08:58 by taoyunwen
[Gaussian] [已完结]激发态计算 算死了 请大家帮我看看 谢谢 (4/786) lty_198211 2012-09-06 2012-09-09 10:39:55 by 左手疗伤
[Gaussian] [已完结]MP4计算超极化率 (4/612) xxjiang 2012-09-07 2012-09-09 08:56:05 by xxjiang
[Gaussian] [已完结]含频超极化率的输出 (6/702) xxjiang 2012-09-04 2012-09-09 08:03:40 by 思雨G十年
[Gaussian] [已完结]mp2报错    ( 1 2 ) (19/1957) daniell251 2012-09-08 2012-09-09 02:09:32 by daniell251
[Gaussian] 高斯irc计算非正常结束 (4/1327) lei234 2012-09-06 2012-09-08 12:38:00 by taoyunwen
[Gaussian] [已完结]enonly和doublenumer (0/266) xxjiang 2012-09-04 2012-09-07 19:12:15 by xxjiang
[Gaussian] [已完结]关于单参考态和多参考态的问题 (0/1080) liangshash 2012-09-06 2012-09-07 19:11:35 by liangshash
[Gaussian] [已完结]Gaussian输出文件部分内容含义 (0/837) renren123123 2012-09-05 2012-09-07 19:11:05 by renren123123
[Gaussian] 【求助】高斯分层计算中有6个收敛项？为什么还出现link 9999错误？ (6/2103) foreverpanda 2011-04-13 2012-09-07 13:04:05 by 虫尾巴
[Gaussian] [已完结]怎么读电荷 (5/657) chaowen1314 2012-09-06 2012-09-07 10:54:14 by luolun2008
[Gaussian] [已完结]如何进行不同温度的频率分析 (1/637) zhoulm338 2012-09-05 2012-09-07 09:58:03 by hlq3175
[Gaussian] 【求助】gaussian 计算出错    ( 1 2 ) (13/2394) zhaoxia2501 2010-05-29 2012-09-07 07:37:45 by lishijunzong
[Gaussian] [已完结]linux 系统下的高斯09 如何编写并提交 批处理文件 (7/4597) lijing00011 2011-05-18 2012-09-07 06:44:59 by ttwwjj
[Gaussian] [已完结]gaussian CASSCF算单点 (0/353) liangshash 2012-09-05 2012-09-06 19:02:58 by liangshash
[Gaussian] [已完结]Linux和windows下gaussian的批处理 (2/1317) ttwwjj 2012-09-06 2012-09-06 17:42:14 by gongxd325
[Gaussian] [已完结]求高手帮忙！高斯计算出错，Diagonalization in DiagDN failed (2/3285) 阡陌蔓 2012-09-04 2012-09-06 15:15:39 by 阡陌蔓
[Gaussian] [已完结]硝基-NO2分子结构是什么样的？ (0/3388) hongsemenghuan 2012-09-06 2012-09-06 14:32:03 by hongsemenghuan
[Gaussian] gaussian未进行优化计算后，分子构型发生变化 (3/1207) xxjiang 2012-09-03 2012-09-06 14:16:06 by 飞行鸟
[Gaussian] [已完结]关于stable稳定性计算问题 (5/1501) jdztcxy 2011-06-07 2012-09-06 12:46:18 by 杨寻
[Gaussian] [已完结]用PED计算分析拉曼峰 (6/1272) yangwenpeng 2012-09-04 2012-09-06 10:54:28 by yangwenpeng
[Gaussian] [已完结]怎么区分分子轨道的“内价”“外价” (1/386) hjzhang237 2012-09-06 2012-09-06 10:34:20 by yjcmwgk
[Gaussian] [已完结]分子说明部分 (1/327) xxjiang 2012-09-05 2012-09-06 10:06:08 by ZJboy
[Gaussian] [已完结]激发态动力学模拟 (2/538) xuefangyu09 2011-09-30 2012-09-06 08:51:04 by xuefangyu09
[Gaussian] [已完结]【求助】配置高斯计算服务器选择cpu至强E5系列还是X5660呢 (2/2749) 阿泰斯特 2012-09-05 2012-09-05 22:15:01 by 小坚同学
[Gaussian] [已完结]输入文件错误原因 (1/1498) 晨曦2009127 2012-09-05 2012-09-05 21:25:52 by 思雨G十年
[Gaussian] [已完结]请高手赐教 (7/638) wuyoung 2012-09-04 2012-09-05 16:57:13 by luolun2008
[Gaussian] [已完结]GaussianView内坐标格式的输入文件解释和QST2问题? (7/1858) 泊轩涯 2012-08-30 2012-09-05 15:08:41 by 泊轩涯
[Gaussian] [已完结]Error termination via Lnk1e in C:\G09W\l510.exe (2/1099) 啸月天狼 2012-08-25 2012-09-05 12:04:43 by 啸月天狼
[Gaussian] [已完结]请问ccsd(t)/cc-pvtz水平的零点能校正因子 (评阅-10) (2/464) yaoqian0503 2012-08-30 2012-09-05 09:11:12 by yaoqian0503
[Gaussian] [已完结]计算机群上运行gaussian (1/232) xxjiang 2012-09-05 2012-09-05 09:04:06 by liuhuisfp
[Gaussian] [已完结]帮忙分析下高斯错误 (0/244) lei234 2012-09-04 2012-09-04 15:18:22 by lei234
[Gaussian] [已完结]高斯计算质子转移 (8/1623) 78494428 2012-09-03 2012-09-04 11:32:21 by 78494428
[Gaussian] [已完结]高斯l123错误 (0/976) lei234 2012-09-04 2012-09-04 08:42:11 by lei234
[Gaussian] [已完结][关贴]优化结构，如何加强收敛    ( 1 2 ) (13/2519) luyating2005 2012-06-19 2012-09-04 06:14:13 by ZZU2011
[Gaussian] 【求助】gaussian怎么做PED分析？或有其他免费软件可以做吗？ (6/878) gnli 2010-06-14 2012-09-04 05:48:36 by yangwenpeng
[Gaussian] [已完结]Inaccurate quadrature in CalDSu。怎么回事 (1/3550) juan_chong 2012-09-03 2012-09-03 21:54:12 by beefly
[Gaussian] [已完结]B3LYP-D在高斯提交文件的关键词写法？ (6/1362) sparkhsl 2012-09-02 2012-09-03 19:29:44 by xxjiang
[Gaussian] 【讨论】计算化学博士进    ( 1 2 3 4 5 ) (46/5251) sunlong650 2010-06-23 2012-09-03 17:34:58 by kobe6777
[Gaussian] [已完结]frequency interpolation problem by using polyrate (0/278) pony3532687 2012-09-03 2012-09-03 15:24:54 by pony3532687
[Gaussian] [已完结]ONIOM 显性溶剂 优化出错 (0/529) mengyan142 2012-09-03 2012-09-03 12:06:12 by mengyan142
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