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[热点] 已编辑 DonYankess 2026-01-17 刚刚
[Gaussian] [已完结]请问已知最大的偶极矩的量级是多少？ (0/886) champion1980 2013-02-15 2013-02-21 09:50:21 by champion1980
[Gaussian] [已完结][关贴]gaussian计算固体分解反应 (0/553) 至秦helen 2013-02-19 2013-02-21 09:49:48 by 至秦helen
[Semi-em ] [已完结]如何将XYZ格式的轨迹文件转化成Z-MATRIX (3/1431) astringent 2013-02-16 2013-02-20 01:50:01 by astringent
[NBO/AIM] [已完结]求助NBO计算Rb, Cs用什么基组？ (2/437) NanoQ8171 2013-02-19 2013-02-19 22:36:14 by xxjiang
[Gaussian] [已完结][关贴]GaussView 显示NBO轨道 (1/1860) daniell251 2013-02-17 2013-02-19 16:21:24 by lishijunzong
[其他] [已完结]理论计算与实验值比较 (3/1949) lizhi8172 2013-02-19 2013-02-19 16:18:54 by artical
[Gaussian] [已完结]用DFT优化时，出现错误 (9/1494) 邵将洋 2013-01-29 2013-02-19 10:04:09 by marson
[Gaussian] [已完结]分析成键类型 (4/1129) 026li 2013-02-14 2013-02-18 09:07:20 by 026li
[其他] [已完结]怎么计算化合物半导体的电子亲和能，画能带图用。 (0/1109) fyjf 2013-02-17 2013-02-17 18:48:39 by fyjf
[量化图形 ] [已完结]如何用gaussview看gaussian对分子构型的优化过程？？？？ (1/5884) f9072 2013-02-14 2013-02-16 09:58:16 by 六世之爱
[Gaussian] [已完结]GAUSSIAN计算语法错误 (7/3541) 可米kemi 2011-11-18 2013-02-16 04:14:07 by alanzy9
[Molpro/ ] [已完结]【新手求助】出现了RHF不收敛的情况。需要用到 ignore_error这个命令 (3/1507) lihao_1990 2012-11-29 2013-02-14 18:03:02 by kennstorm
[量化图形 ] [已完结]求问拉普拉斯电荷分布（laplacian of the electron density）的作图方法 (3/722) LinaInverse 2012-03-27 2013-02-14 10:16:19 by LinaInverse
[Gaussian] [已完结]请问IRC跑出来的反应物与优化的反应物不同怎么办？ (4/1483) schalke 2013-02-12 2013-02-14 09:08:29 by lihe_m9
[量化图形 ] [已完结]请问这种图是用什么软件画的? (7/1610) wanghanlu 2013-01-05 2013-02-10 22:51:53 by jctyp1212
[Gaussian] [已完结]MP2优化总不收敛 与什么好办法吗 (6/609) lixiaona158 2013-02-05 2013-02-08 15:57:40 by mlanqiang
[量化新手 ] [已完结]请问为什么没有发现关于分子筛膜的相关理论计算研究呢？ (2/442) yangyanwen9 2012-09-21 2013-02-06 18:34:51 by yanrding
[Gaussian] [已完结]高斯计算使用cpu的问题 (1/1310) kingleaves 2013-01-16 2013-02-06 08:53:38 by weiyin1977
[量化新手 ] [已完结]关于分子轨道对称性的描述 (5/1110) yeliya201 2013-01-29 2013-02-06 03:34:45 by virtualzx
[Gaussian] [已完结]HMCM22簇模型 (1/330) wangsihang 2012-12-10 2013-02-05 13:25:51 by 026li
[Gaussian] [已完结]gaussian优化后得到的log文件为何无法得到红外光谱曲线？ (2/479) lorna639 2013-02-02 2013-02-03 15:27:03 by lorna639
[其他] [已完结]怎么计算气体分子的动力学直径？ (0/1425) qiandaidai 2012-12-27 2013-02-03 14:28:47 by qiandaidai
[Gaussian] [已完结]请教局域频率计算 (0/268) liudiwen 2013-01-25 2013-02-03 14:28:09 by liudiwen
[Gaussian] [已完结]计算CD求助 (0/245) 齐君 2013-01-06 2013-02-03 11:09:38 by 齐君
[Gaussian] [已完结]阿伦尼乌斯公式求速率常数K (5/5683) 1160193784 2012-10-31 2013-02-02 14:06:21 by arsc
[量化图形 ] [已完结]molekle看频率 (1/424) ymyznd 2013-01-18 2013-02-01 22:48:37 by ahehyh
[Gaussian] [已完结]利用Gview如何分开设置基组？ (3/525) wangsihang 2013-01-31 2013-02-01 21:20:35 by gengle
[量化新手 ] [已完结]为什么HF方程推导的过程中没有要求单粒子态归一？ (2/562) ptf6 2013-01-18 2013-01-31 23:31:55 by ptf6
[Gaussian] [已完结]计算自由能 (1/810) xpz0216 2013-01-24 2013-01-31 16:58:01 by manester52
[Gaussian] [已完结]l301出错：Consistency failure #1 in Separa. (2/1372) wucx1234 2013-01-31 2013-01-31 13:26:01 by wucx1234
[量化新手 ] [已完结]如何求STO的三中心和四中心积分？ (1/915) ptf6 2013-01-05 2013-01-31 11:58:24 by beefly
[Gaussian] [已完结]速率常数单位换算 cm3.molecule-1.s-1 cm3.mol-1.s-1 (1/6527) lixiaocat 2013-01-29 2013-01-31 11:13:46 by 467266420
[Molpro/ ] [已完结]molpro运行错误 (1/709) sunxueli87 2013-01-12 2013-01-31 09:31:25 by qqqxiaoshu
[其他] [已完结]Handbook of Atomic Data谁有？ (1/340) luckyzly 2013-01-18 2013-01-31 09:11:50 by nwwolfchj
[Gaussian] [已完结]gaussian预测的红外图谱 (1/560) zhulty 2013-01-30 2013-01-31 08:07:36 by lishijunzong
[Gaussian] [已完结]gaussian高手请进 (1/619) zhulty 2013-01-30 2013-01-30 19:13:05 by xjyuefan
[Gaussian] [已完结]IRC出错~求解，急！    ( 1 2 ) (14/1847) 华丽丽19605 2013-01-28 2013-01-30 12:57:38 by meteoric30
[Gaussian] [已完结]求助简单的量子化学计算 (0/399) yutianlly 2013-01-06 2013-01-30 11:03:16 by yutianlly
[Gaussian] [已完结]Ti-HMS和V-HMS，这是一种什么样的结构，求助立体空间结构 (0/336) wanghanlu 2013-01-26 2013-01-30 10:59:49 by wanghanlu
[Gaussian] [已完结]请教振动耦合计算 (0/493) liudiwen 2013-01-25 2013-01-30 10:59:36 by liudiwen
[其他] [已完结][关贴]求助Kyplot软件安装文件！ (2/835) luxtal 2013-01-29 2013-01-30 09:54:08 by luxtal
[Gaussian] [已完结][关贴]求助，用TDDFT的方法计算算圆二色谱，出错，正确的输入 (2/454) liweiyi123456 2013-01-15 2013-01-30 09:30:32 by liweiyi123456
[Gaussian] [已完结]计算重组能 (3/564) yxk8712 2011-07-11 2013-01-30 08:09:54 by iamlongwei
[Gaussian] [已完结]如何定义分子振动温度？ (1/941) luosizuo 2013-01-14 2013-01-29 10:15:44 by luosizuo
[其他] [已完结]Makromol. Chem (0/605) tanwanbaobao 2013-01-14 2013-01-29 10:15:17 by tanwanbaobao
[Gaussian] [已完结]HOMO/LUMO转化为标准氢电极电势 (3/3129) 一刀飘雪 2013-01-13 2013-01-29 10:13:08 by 一刀飘雪
[Gaussian] [已完结]求助 亲电反应基组选择 (2/350) mamafanfan 2013-01-10 2013-01-29 09:37:40 by quantumor
[Gaussian] [已完结]gaussian里的CPCM低估反应能垒，校正常数是多少？ (0/275) mengsk 2013-01-29 2013-01-29 09:01:32 by mengsk
[Gamess/ ] [已完结]如果在Gamess-UK基础上装CCP1? (0/353) pizi7880 2013-01-29 2013-01-29 05:18:25 by pizi7880
[其他] [已完结]请问哪些泛函对非共价相互作用描述好 (6/663) haixia689 2013-01-27 2013-01-28 23:55:52 by haixia689
[Gaussian] [已完结]按教程计算分子的发射光谱后，如何做出发射光谱图？？ (5/877) fengyunb51 2013-01-25 2013-01-28 19:40:43 by fengyunb51
[Gaussian] [已完结]高斯跨节点运行 (0/294) wangsihang 2013-01-09 2013-01-28 13:35:59 by wangsihang
[Gaussian] [已完结]计算 (0/201) xiuyang 2013-01-14 2013-01-28 13:35:04 by xiuyang
[其他] [已完结]谁知道铜的自旋轨道耦合系数是多少？？？ (0/709) luckyzly 2013-01-16 2013-01-28 13:34:16 by luckyzly
[Gaussian] [已完结]关于过渡金属配合物的计算文献 (0/520) kexue001 2013-01-09 2013-01-28 13:32:31 by kexue001
[其他] [已完结]连续反应中各步过渡态势垒相近是否说明反应可以在较窄的温度范围内一次性完成 (0/244) manester52 2013-01-26 2013-01-28 13:29:23 by manester52
[ChemOff ] [已完结][关贴]如何用Chem3D建模成片石墨烯 (0/2828) iodine890404 2013-01-28 2013-01-28 12:11:00 by iodine890404
[其他] [已完结]固体材料的功能基团与液体分子间作用 (0/192) adong473 2013-01-28 2013-01-28 10:52:05 by adong473
[Gaussian] [已完结]CCSD(T)计算单点中断之后如何接着算？ (0/521) mscic 2013-01-28 2013-01-28 10:28:09 by mscic
[Gaussian] [已完结]过渡态 (1/301) cj陈娇 2013-01-14 2013-01-27 09:49:27 by huilaoshu999
[其他] [已完结]有没有密度泛函程序包ParaGauss使用经验的？ (0/328) 苦逼牛逼 2013-01-08 2013-01-27 09:36:26 by 苦逼牛逼
[NBO/AIM] [已完结]NBO输出文件中怎么读极化数据 (0/838) wynli 2013-01-17 2013-01-27 09:34:01 by wynli
[Gaussian] [专家] [已完结]弱问一下gaussian的这个问题是怎么回事？ (0/1851) jiewei 2013-01-17 2013-01-27 09:33:40 by jiewei
[Gaussian] [已完结]氧化还原之后的Alpha 和Beta轨道 (0/216) lixiaoqian12 2013-01-26 2013-01-27 09:29:55 by lixiaoqian12
[Gaussian] [已完结]关于Gaussian 能量的计算 (7/2245) 粉色@心情 2013-01-17 2013-01-27 09:22:14 by 粉色@心情
[其他] [已完结][关贴]请帮忙计算各原子对前沿轨道的贡献和Fukui指数 (0/494) 爱在中国 2013-01-23 2013-01-26 21:58:05 by 爱在中国
[其他] [已完结]谁知道Fe2O3不同构型之间的区别，急急急，谢谢了 (0/181) Lzp425496024 2013-01-17 2013-01-26 21:57:32 by Lzp425496024
[其他] [已完结]水分子在外场下键角、键长的变化？ (4/2589) stillz 2013-01-15 2013-01-26 21:28:40 by jiagle
[Gaussian] [已完结]求助乳酸分子动力学直径 (0/707) sugarcm 2013-01-25 2013-01-26 21:22:59 by sugarcm
[Gaussian] [已完结][关贴]gaussian优化结构中的check文件 (1/745) huilaoshu999 2013-01-26 2013-01-26 15:53:46 by huilaoshu999
[Gaussian] [已完结]溶剂参数 (1/686) wms07 2012-11-22 2013-01-25 19:10:18 by maomao6972
[Gamess/ ] [已完结]q-chem可以并行hf却不能并行mp2和ccsd(t) (2/628) tiechong 2013-01-23 2013-01-25 11:43:58 by tiechong
[Gaussian] [已完结]高斯电脑配置 (7/1506) wzq70402 2013-01-24 2013-01-25 09:23:53 by jjww0001
[Gaussian] [已完结]gaussian09win 怪怪的话 (3/827) dqwewewe 2013-01-24 2013-01-25 08:11:48 by gengle
[量化新手 ] [已完结]单分子磁体中的条件之一是负各向异性D ，负各向异性怎么解释？ (5/1366) 幸福方方 2013-01-20 2013-01-24 15:47:59 by 杨寻
[Gaussian] [已完结]高斯新手，请问如何入门？ (1/1052) liya87 2013-01-24 2013-01-24 13:48:25 by yjcmwgk
[Gaussian] [已完结]求高人看看这个电子密度图是用什么命令做出来的    ( 1 2 ) (14/1555) sweety0807 2013-01-21 2013-01-24 11:24:46 by mu00mu8
[Gaussian] [已完结]求高手解答！！ (4/411) musterants 2013-01-20 2013-01-23 23:06:39 by musterants
[量化新手 ] [已完结]在S0和S1构型下的S0，S2与S1这三者又分别指的是什么 (2/5204) 372399085 2013-01-23 2013-01-23 20:01:56 by pwzhou
[Gaussian] [已完结]关于分子轨道名称的问题 (5/916) feynman1965 2013-01-18 2013-01-23 16:45:02 by 275560060
[Gaussian] [已完结]求助，高斯09做BSSE时的错误 (1/560) tianwenk 2013-01-16 2013-01-23 10:33:25 by loovfnd
[Gaussian] [已完结]速率常数计算 (1/640) 至秦helen 2013-01-22 2013-01-22 22:30:44 by chembetsey
[Gaussian] [已完结]gaussian如何硬扫？ (2/523) mengsk 2013-01-22 2013-01-22 21:49:00 by 275560060
[量化新手 ] [已完结]求助，OPT maxstep IRC stepsize之间的关系 (0/676) ningmeng12 2013-01-21 2013-01-22 16:18:09 by ningmeng12
[量化新手 ] [已完结]polyrate软件包 (3/1687) 华丽丽19605 2013-01-21 2013-01-22 13:57:17 by 华丽丽19605
[其他] [已完结]awk script 求助 (5/405) luqing6879 2013-01-18 2013-01-22 11:38:47 by chembetsey
[Gamess/ ] [已完结]求助gamess输入文件，计算激发三重态的振 子强度f！！！ (1/636) haiqin28 2013-01-01 2013-01-22 11:26:10 by haiqin28
[Gaussian] [已完结]G03中溶剂化模型的选择 (9/2376) Leliel 2013-01-14 2013-01-21 19:34:43 by xjyuefan
[Gaussian] [已完结]Linux系统下Gaussion 09批量计算怎么输入 (2/811) 孟娜娜 2013-01-21 2013-01-21 15:57:46 by 孟娜娜
[Gamess/ ] [已完结]在Gamess中优化结构时，如何固定二面角 (5/1122) jjf_sxnu 2012-05-03 2013-01-21 08:21:39 by ZJboy
[Semi-em ] [已完结]PM3的全称 (3/1677) janet466158 2013-01-19 2013-01-21 07:03:19 by sobereva
[Gaussian] [已完结]量化方法，调整二面角能垒高度 (2/424) mengsk 2013-01-19 2013-01-20 23:31:11 by mengsk
[Gaussian] [已完结]一个结构 一直有个小虚频 (8/1783) nyzhaoyin 2013-01-16 2013-01-20 21:23:52 by lmzhao
[Gaussian] [已完结]ADMP温度控制 (2/830) sdjgdu 2013-01-16 2013-01-20 16:07:29 by sdjgdu
[Gaussian] [已完结]Gaussian 09 计算机内存 (5/2437) ak47b52mp5 2011-11-28 2013-01-19 16:53:09 by reid0011
[量化新手 ] [已完结]b3lyp/6-311+g(d,p)的频率校正因子 (4/972) ymyznd 2013-01-16 2013-01-19 09:56:31 by hdlzy2008
[Gaussian] [已完结]ccsd-aug-cc-pvdz求助 (9/1555) sdzccww 2013-01-17 2013-01-18 19:53:19 by sdzccww
[Gaussian] [已完结][关贴]求B3LYP算氢键不准确的文献 (5/570) 903566945 2013-01-15 2013-01-18 16:38:47 by loovfnd
[其他] [已完结]polyrate (2/354) cj陈娇 2013-01-16 2013-01-18 05:11:27 by yongleli
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