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    [热点] 过年走亲戚时感受到了所开私家车的鄙视链 瞬息宇宙 2026-02-22 刚刚
    [Gaussian] 【求助】氢离子的结构和能量能不能优化 (2/191) lingzhe 2008-10-27 2008-10-28 09:06:00 by lingzhe
    【讨论】在做分子动力学过程中,从轨迹中如何挖掘出东西!说说大家各自想法    ( 1 2 ) (11/928) dolphin100 2008-10-17 2008-10-28 03:37:41 by 素婕求学
    《Essentials of Computational Chemistry: Theories and Models》 (3/400) wangpinger 2008-10-26 2008-10-28 00:41:09 by bluebell125
    分子动力学模拟的几篇文献 (13/994) sam1868 2008-09-30 2008-10-27 18:35:29 by tangchao2008
    [Gaussian] 【求助】请问如何用GAUSSIAN对大型的配位化合物进行优化？ (3/339) lvsuperman 2008-10-08 2008-10-27 18:12:56 by lxl8506
    分子动力学模拟教程 (12/1722) happy030116 2008-04-26 2008-10-27 17:13:16 by yyx19840628
    【求助】蛋白质的高级机构用什么软件能画出来？ (3/340) sunjing1985 2008-10-27 2008-10-27 17:08:16 by yalefield
    [Gaussian] [求助]关于发文章选择杂志的一些问题 2 (1/174) ducer001 2008-10-27 2008-10-27 15:32:24 by dongyuhui
    [Gaussian] GaussianQQ群 (1/123) yuan888 2008-10-27 2008-10-27 14:07:57 by wxjbuilder
    分解路径能量异常请教 (0/70) 小北妞 2008-10-27 2008-10-27 11:14:11 by 小北妞
    [Gaussian] 分解路径能量异常请教 (0/66) 小北妞 2008-10-27 2008-10-27 11:12:15 by 小北妞
    [Gaussian] 【求助】：用Gaussian做hf计算，怎样把算出来的fock矩阵输出来？ (5/643) askywolf 2008-10-24 2008-10-27 09:13:04 by askywolf
    [Gaussian] 【求助】自由基优化问题 (6/793) hbinjm 2008-10-21 2008-10-27 00:53:18 by hbinjm
    [Gaussian] 【求助】B3LYP/6-31+G* 对频率的校正因子是多少 (2/227) 36du 2008-10-26 2008-10-26 21:46:54 by wxjbuilder
    [Gaussian] 【求助】b3lyp换成mp2 (1/122) sunlong650 2008-10-26 2008-10-26 17:20:22 by tutu2000
    [Gaussian] [求助]关于激发态的计算 (9/740) nxf_2008 2008-09-26 2008-10-26 09:47:30 by chual1020
    [Gaussian] [求助]如何转化成Z-矩阵 4 (7/440) sculhf 2008-10-24 2008-10-25 22:17:40 by sculhf
    [Gaussian] Gaussian总结大全 (10/807) yuan888 2008-09-14 2008-10-25 21:59:32 by A+
    [Gaussian] [求助]：gaussian中点电荷封闭是什么意思？怎么设置？ (0/97) wwj1982770771 2008-10-25 2008-10-25 19:20:07 by wwj1982770771
    [Gaussian] [求助 ] 如何在高斯中设置温度 20 (4/681) hczheng899 2008-10-17 2008-10-25 12:30:11 by yuan888
    [Gaussian] 讨论电脑突然死机,我想接着计算该怎么办 2 (评阅-2) (7/452) liubohai2007 2008-10-23 2008-10-25 10:11:37 by nxf_2008
    [Gaussian] [求助]计算H3CO --> H2COH过渡态、进行IRC计算的问题 (3/1270) Jldbaobei 2008-10-24 2008-10-24 22:49:34 by Jldbaobei
    [Gaussian] 【求助】高斯irc结果中出现能量方面的问题 (0/299) houwenjie 2008-10-24 2008-10-24 21:59:09 by houwenjie
    [Gaussian] 【求助】请问怎么计算自由能 G    ( 1 2 ) (10/1091) xiaokeaini83 2008-01-08 2008-10-24 21:56:39 by xiaokeaini83
    [Gaussian] [求助：我的为什么老出错，谢谢！ (3/298) wwj1982770771 2008-10-21 2008-10-24 21:40:32 by houwenjie
    [Gaussian] 【求助】拜托各位高斯达人帮帮忙 1 (6/336) 神童熙熙 2008-10-21 2008-10-24 15:49:24 by sunlong650
    用chem3D画一个团簇分子有几种方法？非得一笔一笔的画吗？ (1/152) 小熊不二 2008-10-24 2008-10-24 13:45:12 by bay__gulf
    [Gaussian] [求助]请问关于溶剂模型中计算能量的问题 (0/138) dolphin618 2008-10-24 2008-10-24 08:52:52 by dolphin618
    [Gaussian] 【求助】关于高斯计算方法的问题 (1/168) 忘尘天空 2008-10-23 2008-10-24 00:57:44 by yongleli
    [Gaussian] [求助]用高斯计算乙烯 (2/206) jingyybuaa 2008-10-23 2008-10-23 21:09:18 by liaojinyun
    【求助】分子模拟如何入门 (3/379) lcliuchem 2008-10-23 2008-10-23 14:47:08 by moueor
    [Gaussian] 【求助】为何高斯不报告错误，但是算到一定的步就停止了呢 (6/829) Jldbaobei 2008-10-22 2008-10-23 12:21:37 by Jldbaobei
    [Gaussian] （求助）怎么把linux下的计算结果转化成Windows下的格式？ (6/420) xiaogang06 2008-10-17 2008-10-23 11:15:58 by bay__gulf
    [Gaussian] （求助）能在Windows下把GS输入文件转化成linux输入文件的软件 (7/395) xiaogang06 2008-09-23 2008-10-23 10:52:29 by snoopyzhao
    [Gaussian] [求助]gaussian的计算结果里面如何看dos？ (4/413) deadbook 2008-10-09 2008-10-23 10:28:30 by huahua1981
    [Gaussian] 如何在windows下实现G03计算时同时利用双核CPU的两个核心？ (3/407) shenyudong 2008-10-22 2008-10-22 23:13:39 by abbott
    [Gaussian] [求助]过渡态优化 (6/495) flyinsky878 2008-10-21 2008-10-22 22:20:16 by sunny_sky681
    [Gaussian] 【求助】麻烦看一下这个混合基组什么地方出错了 (5/495) tengqf 2008-10-20 2008-10-22 11:27:10 by tengqf
    求助：autodock计算结果不可重复 5 (3/307) janetfull 2008-10-15 2008-10-22 09:56:04 by milans7
    MP2计算频率三不下去怎么办？ (0/133) ylwang3378 2008-10-22 2008-10-22 09:17:16 by ylwang3378
    分子动力学软件：XMD(KIST-XMD)交流群 (0/78) xy_zuo 2008-10-22 2008-10-22 08:20:48 by xy_zuo
    [Gaussian] 【求助】从Material Studio导出.mol文件在高斯中键长显示不正常 (2/893) freshgirl 2008-10-20 2008-10-22 08:12:25 by zzgyb
    [Gaussian] 【求助】.chk文件里包括什么 (5/357) 小~可 2008-10-21 2008-10-22 03:43:18 by wanlichuan
    [Gaussian] 新虫报到——给个漂亮的MO图 (评阅+1) (4/515) quantumor 2008-10-21 2008-10-21 23:18:27 by quantumor
    [Gaussian] [求助] 找一个写基组的适用原子范围优劣的比较全面的书 2 (0/149) spkeey 2008-10-21 2008-10-21 20:59:31 by spkeey
    [Gaussian] 求助：溶剂化问题    ( 1 2 ) (17/865) sxllgaoli898 2008-10-15 2008-10-21 20:25:29 by wxjbuilder
    【讨论】使用Amber所需电脑配置    ( 1 2 ) (12/959) membranewm 2008-10-16 2008-10-21 19:14:46 by membranewm
    【讨论】大家晒一晒用AMBER的电脑配置 (0/143) membranewm 2008-10-21 2008-10-21 19:13:18 by membranewm
    [Gaussian] 【求助】谁能给帮忙查篇文献啊？谢谢 (3/319) 高歌123 2008-10-20 2008-10-21 14:17:53 by 狼外婆
    [Gaussian] 【求助】如何对配合物的金属和有机物分别指定不同的基组 (3/318) tengqf 2008-10-17 2008-10-21 13:39:50 by lixiaona158
    Computational Chemistry and Molecular Modeling (+2) (金币≥10)(4/192) y1ding 2008-06-05 2008-10-21 02:26:04 by bluebell125
    [Gaussian] 【求助】freqchk工具的用法 (5/884) majun04 2008-10-19 2008-10-20 22:19:11 by majun04
    [Gaussian] 【求助】关于分子轨道的疑惑 (2/224) ppshanshanqiu 2008-10-17 2008-10-20 21:58:13 by ppshanshanqiu
    [Gaussian] 【求助】Mulliken电荷和NBO电荷有什么区别？ (5/845) yuhuobuku 2008-10-15 2008-10-20 21:10:18 by xiaowandouer
    [Gaussian] 溶剂化效应中介电常熟指定问题 (5/295) sxguoch 2008-10-17 2008-10-20 19:53:47 by wxjbuilder
    [Gaussian] 【求助】关于溶剂化的计算，初学 (6/547) ppshanshanqiu 2008-09-02 2008-10-20 14:36:23 by wxjbuilder
    [Gaussian] [求助]请教高斯自动关闭问题 (5/383) wjxu_59 2008-09-02 2008-10-20 12:19:58 by abbott
    [Gaussian] 【求助】如何将两原子用虚线代表的键连起 (1/214) sophy8069 2008-10-20 2008-10-20 12:10:10 by tsihu
    [Gaussian] IRC (3/371) sunlong@ 2008-10-19 2008-10-20 10:39:14 by dolphin618
    [Gaussian] 【求助】gaussian计算体系结构如何调整？ (1/133) hbnuwangshuling 2008-10-16 2008-10-20 09:23:18 by hbnuwangshuling
    [Gaussian] 求助：计算有机物的键能 5 (1/140) zhzhc2005 2008-10-19 2008-10-20 08:31:37 by zyy816
    【求助】 谁有创腾科技10月17日的讲座二的录像。 (0/119) lifei_dut 2008-10-20 2008-10-20 08:13:48 by lifei_dut
    [Gaussian] 冻结不住【求助】 (2/195) huahua1981 2008-10-19 2008-10-19 22:07:07 by huahua1981
    [Gaussian] 求助： There are 190 occupied orbitals but only 20 basis functions! (3/704) lvhaijun 2008-10-17 2008-10-19 21:50:57 by hairan
    [Gaussian] 【求助】如何在计算机集群上做并行计算 (9/620) proton00 2008-10-16 2008-10-19 21:05:23 by abbott
    [Gaussian] 求助 gaussian 计算频率 (6/534) xianyuan 2008-10-16 2008-10-19 19:43:08 by wxjbuilder
    [Gaussian] 【求助】用 atomization methods 计算化合物的热力学数据（再发） 10 (0/110) majun04 2008-10-19 2008-10-19 17:17:09 by majun04
    [Gaussian] 【求助】高斯计算错误！！！ 10 (2/442) 我不是马甲！ 2008-10-19 2008-10-19 16:10:03 by 我不是马甲！
    [Gaussian] 【求助】怎么找虚频 (3/561) sunlong650 2008-10-18 2008-10-19 10:11:46 by sunlong650
    [Gaussian] [求助]关于使用高斯计算离解能的问题 (8/888) ghcacj 2008-10-15 2008-10-18 23:46:15 by 北京一叶567
    [其他] [求助]：有机分子结构数据 (1/150) jingshanfeiyan 2008-10-11 2008-10-18 23:36:32 by majun04
    [Gaussian] 【求助】高斯里面的打开cif不全怎么办？ (5/545) smellycat623 2008-10-17 2008-10-18 16:13:59 by fineren
    [Gaussian] 求助：计算有机分子的电荷分布，输入文件要选什么 (4/398) proton00 2008-10-17 2008-10-17 21:01:19 by fineren
    [Gaussian] 【求助】热力学计算，temperature＝0K的情况    ( 1 2 ) (11/791) majun04 2008-10-14 2008-10-17 20:32:43 by majun04
    [Gaussian] 求助：如何模拟无机材料红外光谱 2 (2/272) xibinke 2008-10-17 2008-10-17 18:39:21 by xibinke
    求助：materials explorer软件做得文章可以给我提供一些么？ 3 (评阅-2) (4/559) htt1985 2008-08-21 2008-10-17 16:50:34 by moueor
    [Gaussian] Help: What is the difference of OPT, POPT and FOPT? (2/158) bluce 2008-10-17 2008-10-17 14:04:22 by fineren
    [Gaussian] gaussian 输入文件里如何为原子定义电荷 (2/154) dongjunchen 2008-10-16 2008-10-17 13:46:14 by dongjunchen
    [Gaussian] 【求助】高斯的热力学输出中遇到两个问题不明白 (9/716) 皓儿165 2008-10-15 2008-10-17 09:06:24 by 皓儿165
    [Gaussian] [求助] 高斯计算分子体积单位的转化 (1/431) njut007 2008-10-16 2008-10-16 17:40:08 by wxjbuilder
    【求助】omputational condensed matter physics (0/192) goettingen 2008-10-16 2008-10-16 17:39:19 by goettingen
    [Gaussian] 高价求助计算高手帮我解决这个结构的计算问题 50 (5/398) liubohai2007 2008-10-14 2008-10-16 14:17:00 by tangsw911
    [Gaussian] 【求助】怎样在一台电脑上安两个相同版本的gaussian程序 (8/632) 我不是马甲！ 2008-10-14 2008-10-16 13:16:44 by bay__gulf
    [Gaussian] [求助]大家帮我看一下吧 (0/87) flyinsky878 2008-10-16 2008-10-16 10:39:02 by flyinsky878
    [Gaussian] 【求助】请问如何做oniom的输入文件？ (0/142) pengjuan296 2008-10-16 2008-10-16 08:28:58 by pengjuan296
    【讨论】AMBER在linux和windows使用区别？ (3/445) membranewm 2008-10-09 2008-10-16 07:38:47 by membranewm
    请教最简单的问题 (2/155) nanjp0802 2008-10-15 2008-10-16 02:17:50 by dolphin100
    [Gaussian] 请问二氧化铈怎么用高斯计算 3 (2/200) liubohai2007 2008-10-12 2008-10-16 00:28:54 by beefly
    [Gaussian] 【求助】先用PM3优化，后用HF，最后用DFT优化是否可行？    ( 1 2 ) (11/616) zhangdi6802 2008-09-12 2008-10-15 23:56:20 by abbott
    [Gaussian] 求助：关于FOPT (0/142) bluce 2008-10-15 2008-10-15 23:45:34 by bluce
    [Gaussian] 求助chem 3D中的分子结构 (0/163) yuhaowto 2008-10-15 2008-10-15 22:38:45 by yuhaowto
    [Gaussian] 《求助》可以同时运行两个Gaussian任务吗？ (8/938) xiekf1985 2008-07-24 2008-10-15 22:22:56 by yuhaowto
    [Gaussian] (求助）怎样降低收敛标准 (4/534) xiaogang06 2008-10-14 2008-10-15 21:33:56 by 布丁3835
    [Gaussian] [求助] 并行版G03作业提交方式 (0/147) abbott 2008-10-15 2008-10-15 19:37:12 by abbott
    [Gaussian] ［求助］高斯中极化函数在输入文件中怎么加入 (0/123) handongxue1011 2008-10-15 2008-10-15 10:34:52 by handongxue1011
    [Gaussian] 【求助】用高斯出错，那位高手帮着看一下 3 (9/944) visionary 2008-10-12 2008-10-15 09:33:49 by dlstella
    [Gaussian] [求助]gaussian计算时，自旋密度的理解？ (1/242) hbnuwangshuling 2008-10-15 2008-10-15 08:38:30 by xiaowandouer
    [Gaussian] 【求助】高斯优化不收敛 (7/1442) flyinsky878 2008-10-13 2008-10-14 22:26:44 by flyinsky878
    [Gaussian] gaussian界面坐标输入窗口对输入多少行有限制吗？ (0/84) 小~可 2008-10-14 2008-10-14 19:37:49 by 小~可
    [Gaussian] Gaussian View软件与gaussian软件有什么区别吗 (5/955) juju550 2008-10-14 2008-10-14 17:38:45 by elexware
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