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    [热点] 计算机、0854电子信息（085401-058412）调剂 b90tbv 2026-01-16 刚刚
    [Gaussian] 【求助】过度金属和稀土元素的双核体系优化不收敛问题求救（两个金币求救）    ( 1 2 ) (11/1413) lixiaona158 2008-03-20 2008-03-22 18:12:24 by lixiaona158
    一个分子形状的问题 1 (评阅-2) (8/494) skyasll 2008-03-07 2008-03-22 14:25:52 by SHY31
    [求助] Vista 系统中可以安装Cygwin吗? (2/280) glai8818 2008-03-10 2008-03-22 12:46:37 by glai8818
    [Gaussian] 【求助】算三天还是不行，感谢：大家帮帮我！    ( 1 2 ) (10/1378) zhaideming 2008-03-19 2008-03-22 10:26:06 by cuihang
    [Gaussian] [求助]：矿物表面药剂吸附问题 (3/446) jingshanfeiyan 2008-03-21 2008-03-21 17:51:37 by ustc
    [Gaussian] [求助]BSSE的问题 (1/186) spkeey 2008-03-21 2008-03-21 16:47:03 by suntao1982
    [Gaussian] [求助]关于（氯酸钾＋硫磺＝氯化钾＋二氧化硫）的高斯计算的问题。(续) (5/302) doublefeng 2008-03-20 2008-03-21 11:33:34 by doublefeng
    Steps to Perform a Simulation 分子模拟步骤 (评阅+3) (1/255) linxi1454 2008-03-20 2008-03-21 07:50:18 by fox-fox
    The simulation model and technique (4/298) wsgchem 2008-03-15 2008-03-21 00:52:13 by fox-fox
    如何用HyperChem8.04画甲苯的结构图，并计算出甲苯的电荷分布？ (1/275) chenjing4210 2008-03-20 2008-03-20 23:15:20 by yytsnake
    [Gaussian] [求助]gaussian频率谱图纵坐标问题 (2/307) 36du 2008-03-20 2008-03-20 21:37:53 by 36du
    【求助】请问大家有没有人做纳米管储氢模拟的？ (4/460) 378287892 2008-03-19 2008-03-20 21:22:01 by 378287892
    [Gaussian] 【求助】如何用高斯计算芳香性指数啊？ (5/1248) lifei_dut 2008-03-18 2008-03-20 13:01:56 by lifei_dut
    [Gaussian] [求助]BSSE校正 (3/592) hufeng 2008-03-19 2008-03-20 08:55:38 by liliracial
    [Gaussian] [求助] binding energy和 dissociation energy区别 (6/623) hufeng 2008-03-19 2008-03-19 21:36:30 by hufeng
    [Gaussian] [求助]计算Cd Mn Zn Cu B Li 元素的体系用那种基组比较好 (1/154) spkeey 2008-03-19 2008-03-19 21:06:53 by SHY31
    [Gaussian] [求助]自定义溶剂的输入    ( 1 2 ) (10/904) lllswy 2008-03-17 2008-03-19 13:48:07 by niliu
    [Gaussian] [求助]请高手指教（愿送上三十个金币表示感谢） (评阅-30) (8/588) xusongwhy 2008-03-18 2008-03-19 13:12:03 by xusongwhy
    [Gaussian] [求助] Gaussian 计算在Linux下并行计算总是没有什么错误便自动断掉，是什么原因呢 (5/413) irishes 2008-03-18 2008-03-19 11:18:55 by irishes
    [Gaussian] [求助]关于能量计算的问题 (5/693) herosmzd 2008-03-13 2008-03-19 11:14:57 by K372
    [Gaussian] 【求助】算了两天还是出错 希望大家帮助 (0/112) zhaideming 2008-03-19 2008-03-19 10:49:11 by zhaideming
    [Gaussian] [求助]BSSE问题 (5/304) hufeng 2008-03-18 2008-03-19 10:26:11 by hufeng
    [Gaussian] 【求助】Scan是否等同于N次的Energy循环？ (4/848) zjy1818 2008-03-18 2008-03-19 09:59:13 by tianguixin521
    【求助】有没有用Cerius做分子动力学模拟的！进来帮个忙，不胜感激！ (1/191) qugm110 2008-03-18 2008-03-19 09:55:36 by hufeng
    【求助】分子参数查找 (1/149) vincentluo907 2008-03-17 2008-03-19 04:03:50 by zyy816
    [Gaussian] 【求助】关于激发态计算的结果 (6/528) zhaohuxian 2008-03-18 2008-03-18 21:55:34 by jghe
    [Gaussian] 【求助】 我该走什么方向啊？ (4/312) zhlxin 2008-03-18 2008-03-18 20:26:03 by SHY31
    [Gaussian] [求助]批处理 (3/451) 虚谦 2008-03-16 2008-03-18 16:16:58 by 虚谦
    [Gaussian] [求助] gaussview求助 (3/304) zjy1818 2008-03-16 2008-03-18 12:45:45 by zjy1818
    [Gaussian] [求助] 势能扫描问题！！！在线等！！！ (2/178) zjy1818 2008-03-15 2008-03-18 12:40:30 by zjy1818
    [Gaussian] [求助]关于（氯酸钾＋硫磺＝氯化钾＋二氧化硫）的高斯计算的若干问题。 (4/440) doublefeng 2008-03-17 2008-03-18 10:20:39 by doublefeng
    [Gaussian] 【求助】关于gaussian中单电能的计算！！ (3/461) flash8407 2008-03-15 2008-03-18 09:23:55 by tianguixin521
    [Gaussian] 【求助】关于opt收敛设置 (5/576) zhaohuxian 2008-03-17 2008-03-18 08:45:29 by tianguixin521
    [Gaussian] [求助]10金币求文献 (1/101) yyx19840628 2008-03-17 2008-03-18 08:13:27 by liwei1597
    【求助】lammps中CdTe合金SW势能输入文件写法？ (2/556) issp-hao 2008-03-13 2008-03-17 08:38:17 by issp-hao
    [Gaussian] 【求助】增加iop(5/13=1)后,HF能有时有变化 (0/158) su571 2008-03-15 2008-03-16 21:10:12 by su571
    [Gaussian] 【求助】如何计算一个原子的静电势 (3/364) woxiangfei 2008-03-14 2008-03-16 18:15:39 by K372
    [Gaussian] [求助]关于高斯的学习 (7/581) yuluzu 2008-03-15 2008-03-16 13:54:27 by greatqi
    [Gaussian] 【求助】，716出错~！ (8/607) 虚谦 2008-03-14 2008-03-15 16:53:07 by 虚谦
    Verlet (0/74) wsgchem 2008-03-15 2008-03-15 09:13:15 by wsgchem
    [Gaussian] [求助] 文献：J.computational chem. 1993,23,597 (1/112) fanke821213 2008-03-14 2008-03-14 19:56:01 by jghe
    【求助】向大家请教一个问题 (0/96) 金鑫891 2008-03-14 2008-03-14 15:16:55 by 金鑫891
    [Gaussian] [求助]关于HNMR计算 (5/620) suny2005 2008-03-13 2008-03-14 14:50:49 by suny2005
    求助：关于分子动力学的问题！ (0/126) rufeimnpu 2008-03-13 2008-03-13 21:21:23 by rufeimnpu
    [Gaussian] [求助]Rh－．多重度１计算能量错误 (3/343) su571 2008-03-13 2008-03-13 15:34:19 by su571
    [求助]Fatal error:moleculetype Zn is redefined (评阅-2) (1/154) jdy19862002 2008-03-13 2008-03-13 13:22:46 by youmufeng
    [Gaussian] 【求助】三zeta分裂基组 （6-311G）的意义 (7/1178) jghe 2008-03-11 2008-03-13 08:24:21 by jghe
    [Gaussian] 【求助】关于化学反应A+B=C+D的过渡态寻找 (3/487) doublefeng 2008-03-12 2008-03-12 17:25:46 by mscic
    [Gaussian] [求助]我算的fukui function 出现负值这个正常吗？ (0/176) tpp001 2008-03-12 2008-03-12 09:06:50 by tpp001
    [Gaussian] 【求助】新手求助，关于计算HOMO－LUMO    ( 1 2 ) (12/855) zhaohuxian 2008-03-11 2008-03-11 21:08:49 by greatqi
    计算用的计算机DIY清单 (金币≥5)(4/135) wsgchem 2008-03-11 2008-03-11 17:18:43 by wuchenwf
    [Gaussian] 高斯是怎么计算红外光谱的 (评阅-2) (3/1140) herofather 2008-03-07 2008-03-11 08:49:12 by yyx19840628
    [求助]软件 dl_poly (0/108) liyanqiu 2008-03-10 2008-03-10 12:49:13 by liyanqiu
    [Gaussian] 【求助】现在用两个基组，可是基组是一摸一样的，怎么办！ (4/537) suntao1982 2008-03-08 2008-03-10 11:03:38 by herosmzd
    求助：关于g_angle，谢谢 (0/69) jdy19862002 2008-03-09 2008-03-09 23:43:36 by jdy19862002
    [Gaussian] 【求助】计算出错 (8/573) zhaohuxian 2008-03-08 2008-03-09 15:18:20 by K372
    [Gaussian] 出错 (评阅-2) (0/103) sunny_sky681 2008-03-08 2008-03-08 20:00:48 by sunny_sky681
    [ChemOff ] 【求助】关于gaussview或者chemoffice (2/485) zhaohuxian 2008-03-08 2008-03-08 19:42:21 by Roseshu
    [Gaussian] [求助] 有用过ADMP的高手吗? (0/195) zjy1818 2008-03-08 2008-03-08 14:04:41 by zjy1818
    [Gaussian] 高手请指点 (评阅-2) (0/92) oleds-sdu 2008-03-07 2008-03-07 21:08:17 by oleds-sdu
    [Gaussian] 【求助】一套正版的gaussian03 的价格是多少 (4/691) jixin 2008-03-06 2008-03-07 19:11:12 by 2005comein
    [Gaussian] 求助！关于高斯计算频率的归属 (6/501) ppshanshanqiu 2008-03-03 2008-03-07 17:30:19 by ppshanshanqiu
    [Gaussian] 怎样设定虚原子 (评阅-2) (1/181) yyx19840628 2008-03-07 2008-03-07 15:26:08 by yyx19840628
    [Gaussian] 【求助】关于基组选择问题 2 (8/818) zhaohuxian 2008-03-06 2008-03-07 14:26:56 by zhaohuxian
    ［讨论］蛋白质的二级结构的计算 (1/181) yangcao 2008-03-03 2008-03-06 21:33:38 by yangcao
    [Gaussian] 【求助】绝热电离能和垂直电离能的区别是什么？ (6/1615) leijunfeng 2008-02-28 2008-03-06 21:28:30 by leijunfeng
    [Gaussian] 【求助】关于gaussian和ms计算 (3/421) zhaohuxian 2008-03-06 2008-03-06 14:33:33 by cuihang
    [Gaussian] 有谁用 高斯 算过 fukui 函数 (评阅-2) (6/659) tpp001 2008-02-28 2008-03-06 10:15:35 by tpp001
    [Gaussian] 【求助】请问TDDFT可以做基态为三重态的分子的计算吗？ (5/830) hairan 2008-03-03 2008-03-05 23:53:26 by beefly
    [Gaussian] 【急求助】一个优化时出错的问题    ( 1 2 ) (10/690) yangyilin 2008-03-03 2008-03-05 16:15:37 by hairan
    [Gaussian] 【求助】关于TDDFT计算 (1/169) zhaohuxian 2008-03-05 2008-03-05 15:49:49 by hairan
    [Gaussian] 【求助】关于提高精度就不收敛的问题 (7/994) herosmzd 2008-03-03 2008-03-05 15:46:45 by hairan
    [Gaussian] 【求助】关于DND基组 (2/953) zhaohuxian 2008-03-05 2008-03-05 10:52:49 by K372
    【求助】关于分子模拟研究的入门问题 (8/838) ghcacj 2008-02-28 2008-03-05 02:03:41 by znet0201
    请教允许带Supporting Information 有哪些刊物？ (评阅-2) (4/319) yuanmuqiuyu 2008-03-04 2008-03-04 21:42:52 by yuanmuqiuyu
    [Gaussian] [求助]我一直找不到反应复合物，咋办？ (4/298) niutao007 2008-02-24 2008-03-04 21:05:32 by niutao007
    [Gaussian] 求助！请问HF/6－311＋＋G（df,pd)的频率校正因子是多少啊 (2/406) ppshanshanqiu 2008-03-03 2008-03-04 17:31:59 by ppshanshanqiu
    [Gaussian] [求助]再问fukui 函数是怎么算啊 (5/554) tpp001 2008-03-03 2008-03-04 17:31:28 by tpp001
    [Gaussian] 【求助】找一篇文献 5 (1/128) yyx19840628 2008-03-04 2008-03-04 16:50:36 by yyx19840628
    [Gaussian] (求助)高斯中计算出错    ( 1 2 ) (16/1059) javy 2008-02-21 2008-03-04 15:50:46 by javy
    【求助】菜鸟问题，material-studio 和material explorer两个软件的差别！！ (2/499) qugm110 2008-03-04 2008-03-04 10:54:06 by csfn
    [求助]为什么我的计算体系总是得到负的能量值？ (评阅+1) (9/1001) goalry 2008-01-03 2008-03-04 10:38:16 by issp-hao
    Gromacs introductory tutorial (评阅+2) (2/332) yangcao 2008-03-03 2008-03-04 09:18:23 by cuihang
    [Gaussian] [求助] 高斯温度设定??? (3/445) zjy1818 2008-03-03 2008-03-04 00:46:42 by zjy1818
    求助 (评阅-2) (2/251) zhaowei8002 2008-03-01 2008-03-01 22:55:17 by K372
    [Gaussian] 【求助】关于频率计算 (4/362) zhaohuxian 2008-02-28 2008-03-01 16:08:02 by zhaohuxian
    [Gaussian] 【求助】关于电荷数 (1/157) zhaohuxian 2008-02-28 2008-03-01 11:12:46 by K372
    [Gaussian] 【求助】一个优化时出错的问题 (4/477) miaochangqing 2008-02-27 2008-03-01 08:44:33 by miaochangqing
    [Gaussian] 【求助】关于极化率 (1/182) zhaohuxian 2008-02-29 2008-02-29 22:28:32 by jghe
    [Gaussian] [求助]TD-DFT方法计算吸收（发射）光谱 (1/261) ducer001 2008-02-29 2008-02-29 22:05:18 by jghe
    [Gaussian] 攥写我的第一篇理论计算的文    ( 1 2 ) (11/906) yyx19840628 2008-02-28 2008-02-29 20:12:24 by lei0736
    [Gaussian] 【讨论】学计算化学的出路 (8/953) yyx19840628 2008-02-27 2008-02-29 16:25:07 by yyx19840628
    [Gaussian] ［求助］什么是SYMMETRY-BROKEN 方法 (2/217) codyypj 2008-02-27 2008-02-29 11:11:02 by codyypj
    [Gaussian] 求助：在溶剂中频率分析出错原因 (4/294) zhaoguodong 2008-02-27 2008-02-29 09:32:16 by zhaoguodong
    [Gaussian] 【求助】高斯出错 (5/534) herosmzd 2008-02-26 2008-02-29 09:09:19 by lywhit
    [Gaussian] 【求助】一个关于基组的问题 (1/180) herosmzd 2008-02-28 2008-02-29 09:00:37 by K372
    [Gaussian] 【求助】关于计算结合能 2 (3/631) zhaohuxian 2008-02-28 2008-02-28 10:06:59 by ntrip
    [Gaussian] 【求助】关于gaussview和optical absorption (1/95) zhaohuxian 2008-02-26 2008-02-26 19:14:58 by urion
    dl_poly_2.16使用者 (评阅-2) (3/293) apriltang 2008-02-21 2008-02-25 17:10:05 by yalefield
    [Gaussian] 【求助】关于HOMO－LUMO gap、optical gap (3/448) zhaohuxian 2008-02-25 2008-02-25 16:53:49 by zhaohuxian
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