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全部 文章故事 个人文集 Gaussian 量化图形可视化软件 NBO/AIM ADF/Dalton Molpro/Molcas Gamess/Q-Chem HyperChem/NWChem ChemOffice Multiwfn Turbomole/ORCA SAPT/AOMix/Swizard Semi-empirical 量化新手直通车 Linux应用 其他 版务
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[热点] 265求调剂 小木虫085600 2026-04-11 刚刚
[Gaussian] [已完结]高斯出现的大问题 (3/1257) liu261591984 2012-08-09 2012-08-10 08:44:15 by taoyunwen
[其他] [已完结][关贴]文章的修改意见怎么回复啊 (5/995) 肖潇 2012-08-08 2012-08-10 08:39:49 by 肖潇
[Gaussian] [已完结]请教高手对比一下 Gaussian 和VASP 之优缺点以及适用范围？ (1/2917) dyc_2008 2012-08-07 2012-08-10 07:56:40 by shialchemy
[其他] [已完结]水分子震动时 (2/1929) ryry0117 2012-08-08 2012-08-10 07:51:52 by shialchemy
[Gaussian] [已完结]有30%HF的方法吗？ (2/453) huangshp 2012-08-06 2012-08-09 12:35:35 by lihb734
[Gaussian] [已完结]高斯求救 (5/698) liu261591984 2012-08-07 2012-08-09 11:05:27 by liu261591984
[ADF/Dal ] [已完结]继续adf (3/666) mmmy007 2012-08-05 2012-08-08 20:12:59 by qlihytc
[Gaussian] [已完结]零点能和频率的scale factor是相同的吗 (9/1266) lixiaocat 2012-08-06 2012-08-08 00:20:02 by 飞行鸟
[其他] [已完结]求助文献是否被SCI检索 (4/426) yangzhaodi1978 2012-08-07 2012-08-07 21:18:58 by yangzhaodi1978
[HyperCh ] [已完结]HYPERCHEM (0/563) janet466158 2012-08-07 2012-08-07 16:41:26 by janet466158
[NBO/AIM] [已完结]关于NBO不能并行的讨论 (2/819) kathy2008 2012-07-11 2012-08-07 15:48:55 by qchem
[其他] [已完结]如何将cif文件在diamond中转化成mol文件 (0/461) tanwanbaobao 2012-08-06 2012-08-06 21:06:37 by tanwanbaobao
[其他] [已完结]分子的HOMO、LOMO 能量 (7/1922) mariclewei 2012-07-31 2012-08-06 13:23:29 by xyz7819227
[Gaussian] [已完结]G03 L9999 大家帮忙看看该怎么改 maxcycles 和maxstep都试过了 (9/1859) tangshi141 2012-07-25 2012-08-06 11:35:14 by 啸月天狼
[ADF/Dal ] [已完结]帮忙做DFT caclulation (0/459) lhjxgy 2012-08-05 2012-08-05 22:02:19 by lhjxgy
[其他] [已完结]有关BLA值的计算 (0/878) 365tian 2012-08-05 2012-08-05 15:51:14 by 365tian
[Gaussian] [已完结]求助高斯计算出错error：segmentation violation (1/3992) chengjie_l 2012-08-02 2012-08-03 19:58:26 by yoghurt117
[Gaussian] [已完结]过渡态~~ (1/738) sdzccww 2012-08-02 2012-08-02 23:59:19 by scottfreedom
[其他] [已完结]insightII同源模建问题 (4/852) haiyanqian 2012-07-28 2012-08-02 10:57:42 by haiyanqian
[量化新手 ] [已完结]求助 d电子和费米能级的关系 改变电极电势如何影响d电子 (1/2326) ziliao1035 2012-08-01 2012-08-02 09:25:41 by meteoric30
[Gaussian] [已完结]我想计算亚硝酸钠的优化后的能量，谁可以帮我做一下？ (0/211) 78494428 2012-08-01 2012-08-01 19:50:03 by 78494428
[Gaussian] [已完结]ModRedundant势能面扫描出错 (0/519) zhoulm338 2012-08-01 2012-08-01 19:05:28 by zhoulm338
[Gaussian] [已完结]914错误求解决方案 (6/872) 啸月天狼 2012-07-31 2012-07-31 17:33:06 by 啸月天狼
[ADF/Dal ] [已完结]怎样设置只显示σ-键或π-键 (0/321) mmmy007 2012-07-31 2012-07-31 15:43:23 by mmmy007
[Gaussian] [已完结]三位势能面扫描 (0/498) 啸月天狼 2012-07-31 2012-07-31 14:33:56 by 啸月天狼
[Gaussian] [已完结]利用TS 方法优化过渡态出错 (4/1166) zhoulm338 2012-07-30 2012-07-31 14:32:14 by shengxiang
[Gaussian] [已完结][关贴]想做一些卟啉的模拟计算，请做过类似工作的大侠帮忙报一下你们电脑的配置 (评阅-5) (1/443) 随风奔驰1018 2012-07-30 2012-07-30 23:59:02 by liuhuisfp
[Gaussian] [已完结]请教关于零点能校正的问题 (5/2023) chaowen1314 2011-09-23 2012-07-30 18:45:42 by sdzccww
[Gaussian] [已完结][关贴]二维势能面扫描结果如何解析？ (0/818) vsl74 2012-07-30 2012-07-30 14:03:15 by vsl74
[Gaussian] [已完结]怎么画出delocalized π occupied orbitals？    ( 1 2 ) (11/1087) 飞行鸟 2012-07-26 2012-07-30 08:55:55 by zhou2009
[Gaussian] [已完结]如何从量化角度分析影响氢键形成的影响因素 (3/1449) lmyiop 2012-07-28 2012-07-29 20:49:09 by sobereva
[Gaussian] [已完结]gaussian能直接得到振动模式的对称操作码 (2/551) xixi1007 2012-07-28 2012-07-29 13:41:09 by daiyulan85
[Gaussian] [已完结]怎么寻找过渡态和中间体    ( 1 2 ) (11/1984) zhoulm338 2012-07-27 2012-07-29 10:26:07 by zhoulm338
[Gaussian] [已完结]高斯优化后的分子轨道    ( 1 2 ) (11/2009) ^隐形的翅膀^ 2012-07-10 2012-07-28 09:40:42 by atm123
[Gaussian] [已完结]计算活化能时用sdf能量还是G (1/600) aywater 2012-07-27 2012-07-28 06:54:35 by 幸福男人
[Semi-em ] [已完结][关贴]分子构型内坐标 (2/1027) 医无止境 2012-07-27 2012-07-27 16:28:45 by 医无止境
[Gaussian] [已完结]用赝势混合基组的时候不能使用guess=input 么? (3/597) t13340033021 2012-07-21 2012-07-27 12:48:43 by cxyuan09
[其他] [已完结]一个两步的反应 怎么求总反应的速率 (1/1802) lixiaocat 2012-07-06 2012-07-27 11:49:42 by chembetsey
[HyperCh ] [已完结]如何更改hyperChem软件中内置的水介质改为其它溶液？ (0/669) shijiehua 2012-07-11 2012-07-27 09:14:45 by shijiehua
[ChemOff ] [已完结]前线轨道能隙 (8/1768) yzqcqumse 2012-07-24 2012-07-26 22:25:41 by yzqcqumse
[Gaussian] [已完结]高斯计算线性分子电子态结果中∑+(或-)电子态的+、-号怎么判断？ (0/493) lingznpmg 2012-07-25 2012-07-26 16:56:17 by lingznpmg
[Gaussian] [已完结]IRC能量升高？？？ (1/734) astringent 2012-07-18 2012-07-26 08:34:03 by wxl3862886
[Gaussian] [已完结]高斯能量计算收敛问题，化学反应过渡态能垒图    ( 1 2 ) (10/4060) 虎毛 2012-07-24 2012-07-25 23:10:26 by chembetsey
[Gaussian] [已完结]G03求解单点能，在l401终止，求助问题解决 (3/577) alixy2 2012-07-25 2012-07-25 21:53:20 by yanrding
[Gaussian] [已完结]求问控制Gaussian output有效数字的keywords是什么 (1/434) fresco 2012-07-22 2012-07-25 15:31:53 by beefly
[Gaussian] [已完结]绝热电子亲和能的计算 (1/903) lingznpmg 2012-05-03 2012-07-25 15:31:26 by lingznpmg
[Gaussian] [已完结]溶剂化自由能一定小于零么？ (1/1081) vigaryang 2012-07-15 2012-07-25 15:30:51 by easygeton
[Gaussian] [已完结]频率计算出现的warning是怎么回事啊    ( 1 2 3 ) (24/1695) xyz7819227 2012-07-22 2012-07-25 11:25:31 by xyz7819227
[量化新手 ] [已完结]量子极限指什么？ (4/3415) zhanglx8632 2012-05-21 2012-07-24 20:53:10 by 小红豆
[量化新手 ] [已完结][关贴]求助：跟踪计算模拟软件选择 (3/1165) gongyiweimu 2012-07-17 2012-07-24 17:37:43 by gongyiweimu
[Gaussian] [已完结]极化率单位立方A与eV^-2的关系 (0/1362) qshine0210 2012-07-23 2012-07-24 15:41:07 by qshine0210
[其他] [已完结]重芳烃及MTBE储罐与汽油油库设计主要区别？ (0/674) dolphin2768 2012-07-16 2012-07-24 15:40:46 by dolphin2768
[其他] [已完结]求助 (0/218) chaowen1314 2012-07-21 2012-07-24 15:40:29 by chaowen1314
[Gaussian] [已完结]G09中如何计算溶剂化自由能 (0/840) 静芳丽涛 2012-07-21 2012-07-24 15:39:59 by 静芳丽涛
[其他] [已完结]在ATK中怎样计算分子投射自洽哈密顿态 ？？/ (0/351) 风飘儿 2012-07-14 2012-07-24 15:39:43 by 风飘儿
[Gaussian] [已完结]Gaussview中振动位移的箭头显示 (0/1102) handsome_yj 2012-07-16 2012-07-24 15:39:04 by handsome_yj
[Gaussian] [已完结]关于charge关键词的出错，请大家帮忙解决一下 (7/1043) 行云流水cs 2012-06-13 2012-07-24 15:01:08 by qishiyy
[Gaussian] [已完结]求助高斯中出现错误 希望帮忙解决 (9/2444) liu261591984 2012-07-22 2012-07-24 10:38:34 by liu261591984
[Gaussian] [已完结]请问在Linux系统中怎样终止正在运行的高斯计算？ (4/4208) jdztcxy 2012-07-21 2012-07-23 21:47:47 by jdztcxy
[Gaussian] [已完结]GS09错误，高手请支个招！ (3/740) glhou 2012-07-22 2012-07-23 21:05:28 by meteoric30
[Gaussian] [已完结]gaussian09计算出错，求高手指教 (5/1555) cuishuai1234 2012-07-23 2012-07-23 16:59:39 by cuishuai1234
[Gaussian] [已完结]TiO2（101）晶面的优化    ( 1 2 ) (13/2532) chemistryxrw 2011-05-04 2012-07-22 20:39:19 by lics19870210
[Gaussian] [已完结]运行NBO计算出错 (3/1203) aqyzgsab 2012-07-18 2012-07-22 19:12:55 by aqyzgsab
[Gaussian] [已完结]gaussian的激发态的输出怎么看 (1/1124) kxhanna 2012-07-03 2012-07-22 19:11:41 by tudoudigua
[Gaussian] [已完结]关于Gaussian计算用的服务器的问题 (4/1167) 2010000174 2012-06-14 2012-07-22 17:24:53 by easygeton
[Gaussian] [已完结]自旋密度怎么画啊，大虾来帮忙解答啊 (6/1090) xyz7819227 2012-07-11 2012-07-22 14:44:34 by xyz7819227
[Gaussian] [已完结]ONIOM分层计算公式 (1/1211) 026li 2012-07-20 2012-07-21 21:27:08 by meteoric30
[Gaussian] [已完结]LiCN-LiCN-LiCN-LiCN的优化问题，使用mp2/aug-cc-pvtz为什么不收敛 (2/521) haidaoqi789 2012-07-16 2012-07-21 19:23:13 by gujing136
[Gaussian] [已完结]用gaussian优化时，用cp方法与不用cp方法对结果有什么影响 (2/623) qishiyy 2012-07-20 2012-07-21 19:22:09 by gujing136
[NBO/AIM] [已完结]AIM问题 (1/679) wuyoung 2012-06-26 2012-07-21 15:38:47 by vigaryang
[Gaussian] [已完结]当拟合电荷到电势时，同时也在每一个原子中心拟合一个点偶极矩。点偶极矩是什么意思 (1/499) qishiyy 2012-07-18 2012-07-21 15:37:24 by sobereva
[Gaussian] [已完结]一个奇怪的计算结果--大家帮看看！ (6/2294) swfctheochem 2012-07-17 2012-07-21 15:14:39 by swfctheochem
[ADF/Dal ] [已完结]ADF中可以进行福井函数的计算吗 如何操作 谢谢！ (2/668) wyg_cumt 2012-07-09 2012-07-21 10:32:45 by wyg_cumt
[Gaussian] [已完结][关贴]在有机小分子太阳能电池中 富勒烯C70作为受体时的HOMO和LUMO是多少? (8/1141) senen 2012-07-18 2012-07-20 21:39:23 by senen
[Gaussian] [已完结]GAUSSIAN03电脑设置问题 (4/851) lixmc 2012-07-20 2012-07-20 19:02:14 by lishijunzong
[其他] [已完结]能否帮我解决希腊字母在Mathtype无法显示的啊 (0/380) 涂涂木 2012-07-01 2012-07-20 15:18:48 by 涂涂木
[Gaussian] [已完结]#p ccsd(t)/cc-pwCVQZ iop(5/13=1) opt freq 提示输入文件有错 用的是GS09 (8/2355) zhouzhongjunzzj 2011-10-21 2012-07-20 06:44:18 by lipeng87
[Gaussian] [已完结]NBO电荷比较亲电活性大小 (8/2678) feiyang1210 2012-07-16 2012-07-18 17:02:52 by sobereva
[Gaussian] [已完结][关贴]菜鸟求助：Fe-ZSM-5模型优化中出现问题 (2/704) yp_03 2012-07-17 2012-07-18 14:03:54 by yp_03
[Gaussian] [已完结]【求助】怎样计算出休克尔能级呢？ (8/1787) 阿泰斯特 2012-06-09 2012-07-18 09:29:21 by lywiailyw
[Gaussian] [已完结]问个简单的操作问题 (5/745) tangshi141 2012-07-15 2012-07-17 22:13:33 by tangshi141
[ADF/Dal ] [已完结]怎样画分子轨道图 (3/1782) mmmy007 2012-06-23 2012-07-17 14:42:21 by lipeng87
[Gaussian] [已完结]gaussian中计算含过渡金属铱体系时方法选择 (2/827) haixia689 2012-07-16 2012-07-17 11:36:13 by haixia689
[Gaussian] [已完结]那位大侠有GaussView软件啊 可不可以给我传一份啊 (3/566) bang881029 2012-07-10 2012-07-16 22:22:39 by lipeng87
[Gaussian] [已完结]Gaussian03 中DFT里怎么没有PW91PW91方法呢？ (7/1841) iacwj03 2012-07-14 2012-07-16 22:09:17 by lipeng87
[Gaussian] [已完结]激发态频率 (1/392) yvette_217 2012-06-07 2012-07-16 19:09:46 by gmy1990
[Gaussian] [已完结]急问用高斯如何计算磁化率 (1/940) ronnie5031 2012-06-26 2012-07-16 19:09:17 by ronnie5031
[Gaussian] [已完结]gaussian 优化出现问题，请问怎么解决啊？急! (3/869) bambi99 2012-06-20 2012-07-16 19:01:26 by 周帅happy
[Gaussian] [已完结]求助关于高斯计算 (1/560) ZZU2011 2012-06-30 2012-07-16 18:59:08 by 书万里
[Gaussian] [已完结]求助二茂铁和它的氧化态的自旋多重度该怎么设 (6/1891) nedved33 2012-05-17 2012-07-16 18:48:12 by nedved33
[Gaussian] [已完结]固定键长优化 (5/1412) cjl1761 2012-07-14 2012-07-16 16:43:16 by cjl1761
[Gaussian] [已完结][关贴]求助利用TD-M06-2X优化团簇激发态的问题，谢谢 (0/733) suosuosky 2012-07-16 2012-07-16 09:18:08 by suosuosky
[Gamess/ ] [已完结]GAMESS算MP2内存需要多大，如何设置？ (1/675) auybv 2012-06-02 2012-07-16 00:26:44 by liuhuisfp
[Gamess/ ] [已完结]GAMESS中加入diffuse function产生的输入错误 (2/602) Nibelungen 2012-07-15 2012-07-15 20:00:35 by liuhuisfp
[Gamess/ ] [已完结]Gamess把/tmp区写满，该怎么处理 (3/1009) youji 2012-05-04 2012-07-15 17:10:06 by liuhuisfp
[Gamess/ ] [已完结]Gamess 能量分解的输入文件 (2/1694) slay3 2012-02-25 2012-07-15 16:41:17 by liuhuisfp
[其他] [已完结]如何画出电流密度图（current density map/ring current map） (6/3217) baihui1986 2012-07-14 2012-07-15 16:31:36 by baihui1986
[Gaussian] [已完结]想买个高斯09程序，大概多少钱啊？ (2/2778) voleyes 2012-07-14 2012-07-15 14:21:26 by 追梦王子
[Gamess/ ] [已完结]可以进行qmmm-pcm计算的软件？？ (3/1091) astringent 2012-07-12 2012-07-15 03:29:45 by astringent
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