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    [热点] 读博 17制药周凯 2025-12-14 刚刚
    [Gaussian] 【求助】电荷转移问题 (0/224) bingyi3 2009-08-28 2009-08-30 19:38:01 by bingyi3
    [Gaussian] 【求助】[求助]限制开窍层mp2如何输入 5 (0/116) spring965 2009-08-28 2009-08-30 19:37:31 by spring965
    [Gaussian] 【求助】Gaussian 03如何在菜单中执行formchk命令 (1/379) vigaryang 2009-08-30 2009-08-30 07:25:36 by psfan
    [ChemOff ] 如何用Hyperchem及Chem3D软件计算一个小分子(如甲苯)的范德华三围? (8/753) kzx_33 2009-02-12 2009-08-29 22:39:11 by neweroica
    [ChemOff ] 【求助】这样的图是拿软件做的还是手动做的 (评阅+1) (6/647) tiechong 2009-08-21 2009-08-29 20:29:04 by suny2005
    [Gaussian] 【讨论】自旋多重度 (3/416) babyhouse 2009-08-13 2009-08-29 20:24:47 by ZJboy
    [Gaussian] 【求助】CPU问题 (7/736) 3867826 2009-08-29 2009-08-29 17:23:54 by mengfc
    [Gaussian] 【求助】单位换算 (4/1142) gexiaojing 2009-08-25 2009-08-29 16:58:07 by ZJboy
    [其他] 【分享】为可怜灵魂置备的计算化学工具软件-Aten (0/184) yalefield 2009-08-29 2009-08-29 01:02:37 by yalefield
    [Gaussian] 【求助】请教gaussian手册中梯度的概念怎么理解 (评阅+2) (2/493) zhousun888 2009-08-28 2009-08-28 22:19:59 by beefly
    [其他] [关贴]【求助】谁能帮分解一下弱相互作用能（就是分解成静电能等），奖100bb! (评阅-3) (0/126) vividelife 2009-08-28 2009-08-28 20:50:05 by vividelife
    [Gaussian] 【讨论】Sn离子光谱计算-方法和机组 (1/302) a349857460 2009-08-28 2009-08-28 20:34:39 by erylingjet
    [Gaussian] 【求助】三阶非线性光学响应（第二超极化率）大伙谁会算？特别是频率依赖的。 (金币≥100)(0/75) loovfnd 2009-08-28 2009-08-28 20:08:51 by loovfnd
    [Gaussian] 【分享】高斯用户参考手册大全(希望能为新手提供帮助) (4/866) bluesky8588 2009-08-23 2009-08-28 17:08:08 by 子橙
    [NBO/AIM] 【求助】NBO计算报错 (2/219) cathy-zhang7777 2009-08-27 2009-08-28 16:27:23 by shenhai1315
    [Gaussian] 【求助】请好心人用Gaussian 03帮忙算一下甲基橙的分子体积 (8/688) 1415926 2009-08-27 2009-08-28 13:59:53 by CKX
    [Gamess/ ] [关贴]【求助】PC-gamess windows版本如何运行呢？ (1/254) loovfnd 2009-08-28 2009-08-28 12:06:10 by beefly
    [Gaussian] 【求助】linux下计算得到的.chk文件如何在win下的GaussView打开    ( 1 2 ) (13/1044) zhang20088706 2008-12-25 2009-08-28 10:43:54 by xifengjin
    [Gaussian] 【求助】聚合物怎样优化？ (3/374) YYTDD1124 2009-08-26 2009-08-27 22:38:30 by beefly
    [Gaussian] 【求助】关于Morse势计算非谐性振动频率 (3/734) xixi1007 2009-08-26 2009-08-27 22:31:45 by beefly
    [Gaussian] 【求助】请大侠指点 (2/149) henuhaog 2009-08-27 2009-08-27 21:14:59 by forestwolf9291
    [Gaussian] 【讨论】上了美国ACS的中国著名分子 (评阅+2) (5/662) loovfnd 2009-08-25 2009-08-27 20:05:25 by dawnlight
    [Gaussian] 【求助】紧急求助关于过渡态能量的问题 (6/721) hjsjs 2009-08-24 2009-08-27 17:41:03 by liqx
    [Gaussian] 【求助】请教技术问题 (2/166) forestwolf9291 2009-08-26 2009-08-27 17:06:04 by psfan
    [其他] 【求助】关于体积 (4/235) linda6382 2009-07-01 2009-08-27 17:03:30 by cxz314
    [Gaussian] 【求助】关于gaussian计算带电荷分子的问题 (2/197) riodiego 2009-08-27 2009-08-27 16:58:02 by psfan
    [Gaussian] 【求助】请问这个电子密度差图怎么得来的 (9/949) lb1586551 2009-08-26 2009-08-27 16:37:42 by loovfnd
    [Gaussian] 【求助】怎样才能知道原子的化合价，gaussian (2/187) qicoper 2009-08-09 2009-08-27 12:36:44 by yjcmwgk
    [Gaussian] 【讨论】TD-DFT计算必需用同参数的DFT优化结果么？    ( 1 2 ) (13/726) psfan 2009-08-25 2009-08-27 10:34:15 by psfan
    [Gaussian] 【求助】求教利用高斯计算拉曼光谱的原理！ (5/1170) kugou521 2009-08-24 2009-08-27 10:32:26 by kugou521
    [Gaussian] 【分享】gaussian 计算中通过counterpoise计算方法得到BSSE校正中的输出问题 (1/277) xiaojun_jc 2009-08-25 2009-08-27 09:58:00 by yitahutu
    [Gaussian] 【求助】用PBC方法进行聚合物优化 (2/161) YYTDD1124 2009-08-26 2009-08-27 09:45:27 by YYTDD1124
    [NBO/AIM] 【求助】NBO计算电荷 (3/681) nyyuan 2009-08-23 2009-08-27 09:43:06 by lwei7336
    [Gamess/ ] 【求助】GAMESS-US和GAMESS-PC选择哪个好？    ( 1 2 ) (12/2014) javacfish 2009-08-16 2009-08-27 07:49:19 by quantum999
    [Gaussian] 【求助】分子构建中的键长问题 (评阅+1) (3/321) llfllf 2009-08-26 2009-08-26 18:50:34 by llfllf
    [版务] [关贴]【原创】强烈建议开通materials studio专区 (2/149) 学员nCkc5W 2009-08-26 2009-08-26 18:47:27 by yjcmwgk
    [Gaussian] [专家] 【讨论】请问三线态的问题 (7/425) jiewei 2009-07-08 2009-08-26 17:10:10 by yinguojie
    [Gaussian] 【求助】反应速率中的lifetimes 是什么意思？ (4/374) xiaoboy185 2009-07-12 2009-08-26 16:21:06 by psfan
    [Gaussian] 【求助】金属配合物的计算 (5/758) z6242948 2009-08-26 2009-08-26 15:52:43 by psfan
    [Gaussian] 【求助】三种DFT方法的联系 (1/243) lsq_phi 2009-08-26 2009-08-26 12:39:25 by loovfnd
    [Gaussian] 【求助】10金币问一个问题！多谢各位兄弟的帮忙！ (3/257) chual1020 2009-04-16 2009-08-26 10:57:18 by python222
    [NBO/AIM] 【求助】关于nbo计算的电荷 (7/836) nyyuan 2009-08-23 2009-08-26 09:12:30 by nyyuan
    [Gaussian] 【讨论】高斯几何优化问题 (6/532) babyhouse 2009-08-10 2009-08-26 02:31:14 by tsiangsun
    [Gaussian] 【求助】6-311+G(3df,3pd),6-311++G(2df,2pd),为什么括号里会变呢？ (3/334) 0011608 2009-06-25 2009-08-25 22:56:03 by G03W
    [量化图形 ] 【求助】GV3中的分子结构图如何拷到world中去？ (3/542) llfllf 2009-08-25 2009-08-25 20:02:57 by yzcluster
    [Gaussian] 【求助】自选多重度 (5/866) weixp2008 2009-06-26 2009-08-25 19:03:51 by yjcmwgk
    [Gaussian] 【求助】自旋多重度的确定 (6/857) xiaoqiu007 2009-08-09 2009-08-25 19:03:40 by yjcmwgk
    [Gaussian] 【分享】过渡金属的理论计算QQ群 (评阅+3) (2/67) yjcmwgk 2009-08-25 2009-08-25 18:29:50 by csfn
    [Gaussian] 【讨论】多重度 (1/136) babyhouse 2009-08-10 2009-08-25 16:52:10 by lwei7336
    [Gaussian] 【求助】基组求助 (2/480) wanggang126 2009-08-23 2009-08-25 16:09:22 by lwei7336
    [Gaussian] 【求助】optical gap在gaussian软件怎么计算? (2/201) leohhq 2009-08-25 2009-08-25 15:45:31 by leohhq
    [Gaussian] 【求助】群论里的与对称性有关基态跃迁选择定则谁能介绍一下 (3/728) loovfnd 2009-07-30 2009-08-25 13:22:36 by yjcmwgk
    [Gaussian] 【求助】关于gaussian的 Vibrations分析错误的问题 (6/481) javacfish 2009-08-24 2009-08-25 12:06:33 by javacfish
    [NBO/AIM] 【讨论】也问NBO自然原子轨道布居 (4/720) forestwolf9291 2009-08-23 2009-08-24 21:56:36 by forestwolf9291
    [Gaussian] 【求助】请问怎样用CHELPG方法计算Cluster的电荷 (6/1013) hepeng06 2009-08-23 2009-08-24 21:35:11 by hepeng06
    [Gaussian] 【求助】linux下高斯安装问题    ( 1 2 ) (19/1416) mengfc 2009-08-18 2009-08-24 14:10:53 by mengfc
    [HyperCh ] 【求助】hypechem能得到免费版吗？试用版能发文章吗？ (7/657) jw227 2009-04-21 2009-08-24 10:21:27 by wisdomlu
    [Gaussian] 【求助】计算在溶液中的吸收光谱和发射光谱 (8/1125) smalldog 2009-04-30 2009-08-23 21:13:16 by yjcmwgk
    [Gaussian] 【求助】Gaussian中 NBO分析采用哪种方法（B3lyp QCISD MP2）更准确? (5/678) xiaoqiu007 2009-08-15 2009-08-23 21:11:16 by yjcmwgk
    [Gaussian] 【讨论】nbo5.0用什么命令才能显示Bond order？ (3/483) dawee66 2009-06-13 2009-08-23 20:40:59 by lorna639
    [Gaussian] 【求助】《高斯说明书》中关于TD的解释，有一段没看懂，请强人帮忙 (1/477) yjcmwgk 2009-08-18 2009-08-23 20:39:52 by lorna639
    [Gaussian] 【求助】紧急重金求助，计算与实验值不符的解释    ( 1 2 ) (11/1234) kite2005 2009-08-20 2009-08-23 20:36:41 by lorna639
    [Gaussian] 【求助】四个LINUX装GAUSSIAN03，哪个用着容易安装，哪个效率高？    ( 1 2 ) (18/1033) 狼外婆 2009-08-13 2009-08-23 20:35:56 by lorna639
    [Gaussian] 【求助】怎么计算吸收光谱 (4/864) a349857460 2009-08-18 2009-08-23 20:34:41 by lorna639
    [量化图形 ] 【讨论】gaussview为什么不能拖拽 (1/325) 601789855 2009-08-23 2009-08-23 20:32:31 by lorna639
    [NBO/AIM] 【求助】[求助]nbo5.0计算中的*.46文件如何产生 (4/366) spring965 2009-08-14 2009-08-23 16:53:56 by snoopyzhao
    [Gaussian] 【求助】在超算中心的机组上算Gaussian (5/671) zhxd86 2009-08-21 2009-08-23 12:15:16 by lorna639
    [Gaussian] 【求助】高斯激发态的计算结果，怎么做成吸收图谱    ( 1 2 ) (10/1465) a349857460 2009-08-20 2009-08-23 11:47:14 by mengfc
    [Gaussian] 【求助】关于冻结部分原子坐标 (0/210) psfan 2009-08-23 2009-08-23 08:47:57 by psfan
    [其他] 【求助】Valence Force Field (0/145) modown 2009-08-23 2009-08-23 01:38:41 by modown
    [Gaussian] 【求助】关于TDDFT计算结果 (6/1034) zhaohuxian 2009-08-14 2009-08-22 21:59:17 by zeozhou
    [Gaussian] 【求助】关于自旋多重度的疑惑。    ( 1 2 ) (13/740) loovfnd 2009-08-21 2009-08-22 20:10:16 by yzcluster
    [Gaussian] 【求助】求助：BSSE校正Bq单体基组出错的问题 (3/307) cr147369 2009-08-21 2009-08-22 09:52:24 by cr147369
    [NBO/AIM] 【求助】【求助】关于NBO的疑问 (2/412) lcl211 2009-08-21 2009-08-21 21:36:54 by lcl211
    [Gaussian] 【求助】关于电子能级表示法的问题 (3/457) psfan 2009-08-19 2009-08-21 11:50:12 by erylingjet
    [ADF/Dal ] [关贴]【转帖】宏剑社区多个板块招募斑竹 (0/145) lxmn 2009-08-21 2009-08-21 11:41:22 by lxmn
    [Gaussian] 【求助】Gaussian03算到这就算不下去了，怎么回事阿 (6/729) baxialily 2009-05-25 2009-08-21 08:05:23 by psfan
    [Gaussian] 【求助】优化激发态(已解决) (6/482) maruimin 2009-07-03 2009-08-20 23:20:23 by mengfc
    [Gaussian] 【求助】如何寻找过渡态 (8/972) ljhlj 2009-08-14 2009-08-20 22:16:09 by ljhlj
    [其他] 【求助】请教高手 (0/72) 七龙珠 2009-08-20 2009-08-20 16:04:36 by 七龙珠
    [Gaussian] [关贴]【讨论】Gaussian 09全球新产品暨中国区发布会 (评阅+3) (0/267) poppyly 2009-08-20 2009-08-20 15:59:11 by poppyly
    [Gaussian] 【讨论】高斯计算中内坐标和笛卡尔坐标比较？-菜鸟的疑问 2 (7/1711) bluesky8588 2009-08-14 2009-08-20 10:51:44 by loovfnd
    [Gaussian] 【求助】QCISD-T的问题 5 (4/632) sshadow 2009-08-19 2009-08-20 10:43:13 by loovfnd
    [其他] 【求助】流体相平衡的MC模拟 (2/129) lyli0723 2009-08-19 2009-08-20 09:27:56 by lyli0723
    [其他] 【求助】如何在SGI服务器上安装CHARMm (6/720) guoyingnba 2009-08-19 2009-08-20 09:06:06 by guoyingnba
    [Gaussian] 【原创】别的论坛的地址，以及我对于注册某些论坛的看法 (评阅+6) (4/362) yjcmwgk 2009-08-19 2009-08-19 22:40:59 by childsliu
    [Gaussian] 【求助】oniom计算错误 (5/449) dragontj 2009-08-19 2009-08-19 20:09:48 by erylingjet
    [Gaussian] 【求助】求助： cc-pvtz-pp机组的问题 (2/432) cr147369 2009-08-18 2009-08-19 19:46:45 by cr147369
    [Gaussian] 【求助】[求助]激发态计算的问题 5 (评阅+2) (4/359) javy 2009-06-30 2009-08-19 11:42:46 by psfan
    [Gaussian] 【求助】计算镧系元素的基组 (7/1181) cjhztt 2009-05-04 2009-08-19 11:30:08 by psfan
    [Gaussian] 【求助】计算有机分子三重态能级该怎么写输入文件？ (5/784) psfan 2009-07-27 2009-08-19 11:24:21 by psfan
    [Gaussian] 【其他】请做DFT的朋友去投个票《你常用的DFT方法是什么 (0/80) yjcmwgk 2009-08-19 2009-08-19 10:35:01 by yjcmwgk
    [Gaussian] 【讨论】计算吸收这样子输入对不对啊！ (1/105) a349857460 2009-08-19 2009-08-19 09:06:12 by yjcmwgk
    [其他] 【分享】VMD新版本 (评阅+5) (3/547) yalefield 2009-08-08 2009-08-18 19:13:58 by kecy
    [其他] 【求助】VMD命令 3 (2/499) kecy 2009-08-18 2009-08-18 18:49:31 by kecy
    [Gaussian] 【求助】高斯计算结果怎么确定电荷中心 (2/249) a349857460 2009-08-18 2009-08-18 13:38:21 by liqx
    [其他] 【求助】谁有charmm的源码或安装版呀？ 30 (2/372) javacfish 2009-08-18 2009-08-18 13:18:42 by javacfish
    [其他] 【求助】如何在UE中选中多行 1 (1/183) victoria7850 2009-08-17 2009-08-18 12:27:16 by liqx
    [Gaussian] 【求助】请教高手Gaussian03程序运行问题    ( 1 2 ) (13/724) 贾茜 2009-08-10 2009-08-18 08:36:08 by 贾茜
    [Gaussian] 【求助】dissociation channels and the corresponding dissociation energies 2 (0/170) weixp2008 2009-08-17 2009-08-17 21:58:44 by weixp2008
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