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[热点] 面上项目申报 Tide man 2026-02-07 刚刚
[Gaussian] [已完结]自定义溶剂参数    ( 1 2 ) (13/4463) lmingshu 2013-11-11 2013-11-15 10:34:17 by lmingshu
[Gaussian] [已完结]CF3COOH（介电常数为：8.55）作溶剂，计算分子溶剂化能的详细输入文件！！！ (8/2326) 何飘同学 2013-11-10 2013-11-15 08:20:34 by 何飘同学
[Gaussian] [已完结]卟啉（100—150个原子）高斯计算的计算机配置问题    ( 1 2 ) (14/2899) 六世之爱 2012-06-05 2013-11-15 07:29:35 by yaochuang
[Gaussian] [已完结]求助 高斯计算过程中一直不收敛 scf(maxcyc=500,xqc) (9/3287) 忧伤的小猪 2013-04-01 2013-11-15 05:51:50 by marson
[Gaussian] [已完结]急啊！！！算溶剂效应时溶剂半径怎么算 (7/1551) meizidoule 2012-03-22 2013-11-14 19:27:33 by qdykswang
[Gaussian] 【求助】铁磁、反铁磁？ (9/1586) 贾贾 2010-06-26 2013-11-14 17:01:10 by 菊花吹雪
[Gaussian] 【转载】开壳层和闭壳层 (4/3342) gujing136 2011-12-09 2013-11-14 11:52:09 by qdykswang
[Gaussian] [已完结]高斯计算分子间相互作用    ( 1 2 ) (11/6002) linyusuc 2013-11-10 2013-11-14 09:39:21 by linyusuc
[Gaussian] [已完结]求助高斯输出文件中坐标系怎么定义的？    ( 1 2 ) (11/3240) 350161129 2013-11-04 2013-11-14 09:38:27 by 350161129
[Gaussian] [已完结]Material studio Dmol3 优化结构和 Gaussian09 NMR 计算 (9/3851) yungyu.ac97g 2013-11-08 2013-11-14 09:18:46 by yungyu.ac97g
[Gaussian] [已完结]如何在GV中修改调用高斯的路径 (0/279) 枪下游魂 2013-11-14 2013-11-14 09:02:39 by 枪下游魂
[Gaussian] [已完结]gaussian计算红外光谱问题 (2/2256) lysincerely 2013-05-28 2013-11-13 19:30:07 by 良衍写意2011
[Gaussian] [已完结]手性小分子比旋光度值测定命令参数设置 (0/216) z1986526 2013-11-13 2013-11-13 18:52:37 by z1986526
[Gaussian] [已完结]优化出错了，Linear angle in Bend. Error //g09/l103.exe (4/4257) 123just 2013-10-21 2013-11-13 13:41:57 by 枪下游魂
[Gaussian] [已完结]找过渡态，出现一个很大的虚频 (1/856) 1075460936 2013-11-13 2013-11-13 10:13:01 by marson
[Gaussian] [已完结][关贴]高斯rwf文件的大小，是随计算增大，还是事先就分配好的？ (5/2186) 枪下游魂 2013-11-12 2013-11-13 10:03:44 by Jasminer
[Gaussian] [已完结]为什么高斯加入溶剂效应之后，阵子强度与未加之前变大 (1/318) luckyzly 2013-11-11 2013-11-12 21:56:30 by marson
[Gaussian] [已完结]过渡态构型不收敛 (1/673) ivylxjlove 2013-11-11 2013-11-12 21:53:15 by marson
[Gaussian] [已完结]计算分子频率时想把氢原子量由1变成2，怎们办？ (3/706) shuo2008 2013-11-12 2013-11-12 21:48:15 by marson
[Gaussian] [已完结]gaussian计算钠正离子出错，怎么回事？ (6/1432) wzc2007.co 2013-11-11 2013-11-12 21:18:25 by t13340033021
[Gaussian] [已完结]高斯运行报错 (3/549) qj1989630 2013-11-12 2013-11-12 19:22:02 by 枪下游魂
[Gaussian] [已完结]电荷转移与轨道相互作用的关系 (4/1761) 不喜欢豆芽 2012-03-05 2013-11-12 14:03:47 by yangaiqin
[Gaussian] [已完结]NBO 计算乙腈负离子共振态 (0/404) z6242948 2013-11-12 2013-11-12 10:28:54 by z6242948
[Gaussian] [已完结]温度效应的输入文件怎么编写 (6/838) Gongmingxing 2013-11-01 2013-11-12 09:38:40 by 何飘同学
[Gaussian] [已完结]关于电荷转移积分 (9/3564) pq33714 2013-11-08 2013-11-12 00:07:27 by tiechong
[Gaussian] [已完结]求助如何优化获得配合物不同构象的能量 (0/312) mcv 2013-11-11 2013-11-11 21:33:05 by mcv
[Gaussian] 请问自旋密度作图问题 (2/1072) 绍敏郡主 2013-11-11 2013-11-11 20:14:47 by readytogo
[Gaussian] [已完结]能隙和带宽问题 (7/901) liangtao86 2012-09-17 2013-11-11 15:06:49 by liangtao86
[Gaussian] 【求助】溶剂化计算时EPSInf数据（动态介电常数）？ (3/2098) dgcrcat 2011-03-09 2013-11-11 14:02:41 by 何飘同学
[Gaussian] 【求助】求 32位的linux gaussian 03 (2/497) luxi_bg 2010-11-29 2013-11-11 12:27:48 by shaojunfeng
[Gaussian] [已完结]急！谁帮帮我用高斯软件选用合适的基组及算法把水分子进行几何优化 (1/874) hkp 2013-11-10 2013-11-11 10:11:42 by jyzhao1981
[Gaussian] 菜鸟请教 (3/440) sq1234 2012-08-05 2013-11-10 17:27:45 by cczhou
[Gaussian] [已完结]高斯ADMP~ (2/1338) yebin2006 2013-11-02 2013-11-10 13:57:15 by p4o5i6u1
[Gaussian] [已完结]发射光谱 (2/293) huixia2010 2012-03-07 2013-11-10 11:42:12 by oyljw
[Gaussian] [已完结]我的柔性SCAN为什么没有结果 (0/412) justafly 2013-11-07 2013-11-10 09:19:51 by justafly
[Gaussian] [已完结]求助：关于高斯td计算激发态之间跃迁偶极矩 (2/704) Swunlly 2011-06-18 2013-11-10 07:11:41 by brover
[Gaussian] [已完结]Gaussian 09 安装：source .bashrc文件遇到问题，急求援助！！！ (8/1850) xiaowandouer 2013-11-07 2013-11-09 22:35:54 by molucule
[Gaussian] 高斯计算了l1110错误怎么办？ (1/869) touhouminori 2013-11-09 2013-11-09 21:49:24 by lishijunzong
[Gaussian] [已完结]如何考虑自选污染造成的能量误差 (7/1631) amytaotao 2013-11-07 2013-11-09 02:22:46 by virtualzx
[Gaussian] [已完结]寻求帮助。 (3/286) 1075460936 2013-11-08 2013-11-08 17:00:22 by 枪下游魂
[Gaussian] [已完结]求关键激发态的偶极矩，用什么关键词呢? (4/521) 小麦mavis 2013-11-07 2013-11-08 15:23:27 by 小麦mavis
[Gaussian] [已完结]Gaussian安装路径下Scratch文件夹出现中文文件夹，导致打开fchk不能显示Vibration (1/1518) gq0502 2013-11-06 2013-11-07 18:59:34 by molucule
[Gaussian] [已完结]根据boltzman公式计算的布居数与能量的关系 (2/755) 春华秋实2020 2013-11-06 2013-11-07 18:34:59 by 春华秋实2020
[Gaussian] [已完结]关于高斯PCM模型输入问题    ( 1 2 ) (16/2998) cg陈 2013-10-13 2013-11-07 17:05:56 by cg陈
[Gaussian] [已完结]小白求助，高斯linux同时处理多个任务 (3/2374) maidou19932 2013-11-07 2013-11-07 16:27:04 by maidou19932
[Gaussian] Gaussian03中M05-2x/6-31G(d)的输入文件怎么写？ (8/1986) gq0502 2013-11-05 2013-11-07 15:14:48 by ZJboy
[Gaussian] [已完结]ONIOM方法优化分子筛结构，出现NaN问题，9999错误结束 (5/1124) 虫尾巴 2012-09-04 2013-11-07 14:40:24 by lingtao
[Gaussian] [已完结]计算金属离子与其配体的结合能需要BSSE校正吗？ (0/291) haoguoyu 2013-11-07 2013-11-07 10:46:35 by haoguoyu
[Gaussian] [已完结]Cu2+和L-半胱氨酸配合时，巯基上的H是否取代对Cu2+和L-半胱氨酸的结合能是否有影响？ (0/285) huilaoshu999 2013-11-07 2013-11-07 08:20:15 by huilaoshu999
[Gaussian] [已完结]0K时的频率    ( 1 2 ) (13/763) 156128305 2013-11-05 2013-11-07 01:55:20 by chr0247
[Gaussian] 控诉一下Gaussian09A01的L914    ( 1 2 ) (11/1653) yjcmwgk 2013-11-06 2013-11-06 23:11:57 by 孟娜娜
[Gaussian] [已完结]关于考虑溶剂中优化时的溶剂分子的处理 (7/1361) limengru 2013-11-05 2013-11-06 16:48:58 by marson
[Gaussian] [已完结]MP2 和 b3lyp (7/1873) 至秦helen 2013-11-04 2013-11-06 15:29:55 by chr0247
[Gaussian] [已完结]求助高富勒烯（D2-C76, C2n-C78 and D3-C78）的3D分子坐标！ (9/1466) xiaoyang1010 2013-11-05 2013-11-06 14:41:27 by 担担面cqnu
[Gaussian] [已完结]求助MP2算弱相互作用    ( 1 2 ) (15/1507) gtolv8688 2011-04-25 2013-11-06 13:29:28 by skywyy2011
[Gaussian] [已完结]基团与分子的TST计算 (2/547) 学员pV7Kye 2013-11-05 2013-11-06 11:38:57 by liupengzwt
[Gaussian] 请问虚频问题 (17/928) 绍敏郡主 2013-11-04 2013-11-06 09:25:04 by 飘雪h
[Gaussian] [已完结]高斯计算l103错误怎么办    ( 1 2 ) (11/2805) 忧伤的小猪 2013-04-11 2013-11-06 08:03:31 by huilaoshu999
[Gaussian] [已完结]用量子化学方法计算并分析分析水－氨分子间的相互作用 (2/522) wangliujing 2013-11-05 2013-11-06 07:05:56 by sobereva
[Gaussian] [已完结]【菜鸟求助】溶剂化效应下的频率分析 (4/582) shaonan 2013-03-15 2013-11-06 06:26:35 by marson
[Gaussian] [已完结]用GV画前线轨道图出现could not allocate memory问题 (3/756) blueskyami 2013-10-31 2013-11-05 20:52:27 by blueskyami
[Gaussian] [已完结]如何用Gaussian计算酯键键能 (1/662) muxiachuixue 2013-10-31 2013-11-05 18:50:14 by chslq
[Gaussian] [已完结]高斯新手，计算问题求助    ( 1 2 ) (11/1906) madelineli 2013-11-02 2013-11-05 10:20:07 by abdoman
[Gaussian] [已完结]高斯03中Def2-Tzvpp的基组处理含有O,H,C输入文件怎么写 (0/1543) bobo335019 2013-11-04 2013-11-04 21:23:45 by bobo335019
[Gaussian] [已完结]急急！！！分子体系激发态的BSSE修正 (4/552) wei_99 2013-11-03 2013-11-04 09:01:35 by 枪下游魂
[Gaussian] [已完结]高斯运行错误的原因？out文件在下方，请大家指点一下！    ( 1 2 ) (12/1853) 日光倾城echo 2012-12-27 2013-11-04 07:55:55 by marson
[Gaussian] [已完结]生成焓    ( 1 2 ) (10/2468) 156128305 2013-10-29 2013-11-03 11:17:44 by 锐利的碎片
[Gaussian] [已完结]怎样给出过渡态初始构型 (5/1436) limengru 2013-10-24 2013-11-03 09:32:18 by limengru
[Gaussian] [已完结]求助各位：用cis方法优化激发态，频率计算不出来的原因 (1/632) fanqibing789 2013-11-02 2013-11-02 22:11:22 by beefly
[Gaussian] [已完结]用高斯的ADMP 跑分子动力学出错~ (0/841) yebin2006 2013-11-02 2013-11-02 18:19:28 by yebin2006
[Gaussian] [已完结]用Gaussianview打不开从ssh中复制过来的chk文件 (7/1099) pq33714 2013-10-31 2013-11-02 18:13:42 by lkui486
[Gaussian] [已完结]自学求助输入文件，谢谢 (8/1824) lengyuye10 2013-10-18 2013-11-02 08:36:09 by 枪下游魂
[Gaussian] [已完结]计算得到的能量跟温度的关系~ (1/736) marson 2013-11-01 2013-11-02 05:48:46 by virtualzx
[Gaussian] [已完结]Gview 模拟出的LUMO轨道电子云只分布在对称分子的一半区域 (1/517) 张浩可 2013-10-30 2013-11-01 23:07:02 by gmy1990
[Gaussian] [已完结]关于G09计算的极化率的比较 (3/2032) suosuosky 2013-10-29 2013-11-01 20:17:05 by beefly
[Gaussian] [已完结]用gaussian view打开优化结果问题 (4/1643) xuemeng111 2013-10-12 2013-11-01 14:21:09 by lyjoy
[Gaussian] 【求助】TDDFT 吸收光谱的最大吸收峰 (1/575) sunhaitao 2010-08-23 2013-11-01 12:47:03 by lyjoy
[Gaussian] [已完结][关贴]这是什么情况：Gview画分子结构不能旋转，每次旋转Gview就崩溃。 (7/1726) 张100730227 2013-10-31 2013-11-01 12:41:13 by 张100730227
[Gaussian] [已完结]新手求助，高斯计算出现问题~    ( 1 2 3 ) (22/3126) madelineli 2013-10-31 2013-11-01 11:17:36 by 枪下游魂
[Gaussian] [已完结]求一个可以在i686，也就是ia32的CUP上使用的gaussian09    ( 1 2 ) (10/2061) ddr6021023 2011-09-27 2013-11-01 11:12:25 by lyjoy
[Gaussian] [已完结]高斯中两个任务一起算 (5/2282) pq33714 2013-10-31 2013-11-01 09:43:11 by 枪下游魂
[Gaussian] [已完结]在用Gaussian计算时，如何把优化后的结构和坐标用到下一步计算中 (3/1022) pq33714 2013-10-31 2013-11-01 09:32:14 by pq33714
[Gaussian] [已完结]如何TD计算得到吸收光谱 (2/316) pq33714 2013-10-17 2013-11-01 09:27:56 by pq33714
[Gaussian] 【求助】求一个32位的linux gaussian 03 (9/1606) yyx19840628 2010-01-04 2013-11-01 06:32:37 by xiemeng101
[Gaussian] [已完结]gaussian频率修正系数 (6/737) Tracyxi 2013-10-23 2013-10-31 22:52:24 by 良衍写意2011
[Gaussian] [已完结]tddft做优化，convergence failed    ( 1 2 ) (12/1637) 太妃糖么么 2013-10-22 2013-10-31 21:30:18 by 太妃糖么么
[Gaussian] [已完结]求助：请问MP2计算团簇到底哪个才是体系的能量？ (5/1159) suosuosky 2013-10-30 2013-10-31 14:29:55 by suosuosky
[Gaussian] [已完结]二重态分子吸收光谱计算用什么方法？ (6/1567) 172304 2013-10-30 2013-10-31 13:39:50 by wangf44
[Gaussian] [已完结]dft开壳层分子优化结果请教： (3/1024) 172304 2013-10-30 2013-10-31 13:35:21 by wangf44
[Gaussian] [已完结]两种产物区域选择性的决速步判断 (5/1374) 快乐至上7868 2013-10-30 2013-10-31 10:57:04 by boylc789
[Gaussian] [已完结]分子优化 (5/491) 大家一起来 2013-10-30 2013-10-31 08:59:48 by scx235
[Gaussian] 【求助】Gaussian计算完后能量看哪个值啊？    ( 1 2 3 ) (23/7793) hustzju 2010-06-25 2013-10-31 06:29:56 by caowei0107
[Gaussian] [已完结]关于计算出来的CD图谱的紫外矫正 (8/1236) songweiwu 2013-08-15 2013-10-30 21:16:06 by chzhbin
[Gaussian] [已完结]高斯输出文件中detaE detaH如何得到 (2/688) 易晶2013 2013-10-29 2013-10-30 20:28:59 by 易晶2013
[Gaussian] [已完结]求助：优化弱相互作用的团簇构型的S1态应该使用什么方法？    ( 1 2 ) (12/1779) suosuosky 2013-10-23 2013-10-30 16:28:40 by suosuosky
[Gaussian] [已完结]出错 求解决方案 (5/1920) 027wit 2012-08-08 2013-10-30 15:30:49 by yqy86
[Gaussian] [已完结]gauss计算的频率是简正模式吗？那红外光谱怎么得到的？    ( 1 2 ) (11/2918) 春华秋实2020 2013-10-28 2013-10-30 15:12:45 by xiusang
[Gaussian] [已完结]轨道能隙 (2/681) lcl19870223 2013-10-30 2013-10-30 11:17:25 by fubest
[Gaussian] [已完结]激发态优化 (5/966) 喻儿在线 2013-10-29 2013-10-30 11:08:55 by 喻儿在线
[Gaussian] [已完结]关于不同金属取代的MOF！！！急求！！！ (3/1177) haoguoyu 2013-10-28 2013-10-30 11:04:52 by Voland
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